Electronic Structure Discussion Group

The Electronic Structure Discussion Group (ESDG) is an informal meeting of researchers from the Cavendish Laboratory Theory of Condensed Matter (TCM) group and the Cambridge University Centre for Computational Chemistry (CUC3), together with their colleagues from the Earth Sciences (ES), Engineering (Eng) and Materials Science and Metallurgy (MSM) departments at Cambridge University. Various people from commutable universities in London also occasionally attend. ESDG meetings are intended to promote the exchange of ideas between scientists who develop or use techniques such as density functional theory, quantum Monte Carlo, or quantum chemistry methods. Suitable subjects for presentations at ESDG meetings might include the development of novel electronic structure methods with greater accuracy or wider applicability, or the application of such methods to systems of scientific or technological importance, though we do encourage talks on any topic that people think may be of general interest to such an audience. The ESDG is organized by Mike Towler and Joseph Nelson. Please contact Mike at mdt26 'at' cam.ac.uk or Joseph on jn336 'at' cam.ac.uk if you wish to volunteer for a talk, or if you have any questions or comments.

ESDG talks are also listed on the talks.cam website.

DIARY (April 2001 to present)

In the diary below, the names of speakers giving 40- and 20-minute talks are shown in red and green, respectively.
The meetings are on Wednesdays at 11am in the TCM Seminar room in the Cavendish Laboratory Mott building.


  • January 14th :
    Gabriella Graziano (Cambridge Graphene Centre) - "The role of van der Waals interactions and nuclear quantum effects in soft layered materials"
    Edgar Engel (TCM) - "Electron-phonon coupling and the vibrational averaging over proton-orderings in ice"
  • January 28th :
    José María Escartín Esteban (TCM) - "Towards time-dependent current density functional theory in real time"
    Martin Mayo (TCM) - "Ab initio study of phosphorus anode for lithium and sodium-ion batteries"
  • February 11th :
    Robert Baldock (TCM) - "Classical statistical mechanics with nested sampling"
    Corentin Morice (TCM) - "Emergent phenomena in the BiS2 family of superconductors from first principles"
  • February 25th :
    Joseph Nelson (TCM) - "Superconductivity in high-pressure phases of hydrogen sulfides"
    Joseph Prentice (TCM) - "Anharmonic vibrations and the neutral vacancy in diamond and silicon"
  • March 11th :
    Tim Zuehlsdorff (TCM) - "Computing optical properties of large systems: linear-scaling time-dependent density functional theory (LS-TDDFT) in ONETEP"
    Edward Tait (TCM) - "Linear scaling DFT for the investigation of defective oxide nanomaterials"
  • March 18th :
    Marina Filip (Oxford) - "Electronic structure and computational design of hybrid lead-iodide perovskites"
    Thomas Whitehead (TCM) - "Pseudopotentials for a dipolar ultracold atomic gas"
  • April 8th :
    Shane Lawrence (TCM) - "Quantum methods in bioluminescence imaging and analysis"
    Nicholas Worth (TCM) - "Xenon oxides under pressure"
  • April 22nd :
    Tim Green (Oxford) - "Prediction of NMR J-coupling in condensed matter"
    Darren Valentine (Chem) - "First-principles investigation into surfaces of lithium-ion battery silicon anodes"
    Yutian Wu (TCM) - "Time-dependent density functional theory: past and future"
  • May 6th :
    Pablo López Ríos (Cambridge) - "Correcting the heavy-tailed local energy distribution in QMC"
    David Turban (TCM) - "Singlet fission in pentacene dimers"
  • May 20th :
    Georg Schusteritsch (UCL) - "Interfacial materials and interface structure prediction: an ab initio random structure searching approach"
  • June 3rd :
    Miguel Martinez-Canales (Edinburgh) - "Dirac cones in two-dimensional borane?"
  • June 16th :
    Martin Uhrin (EPFL) - "Materials beyond the periodic table: a high-throughput structure prediction study"
  • June 17th :
    Johannes Lischner (Imperial) - "Understanding interacting many-particle systems: accurate theories for liquids and electronic excitations in solids"
    Jonathan Lloyd-Williams (TCM) - "Real space calculation of response functions using non-diagonal supercells"
  • July 1st :
    Nick Hine (Warwick) - "TBA"
    Nicholas Blunt (Chemistry) - "Excited-state calculations in FCIQMC"
  • July 1st :
    Gregory Benesh (Baylor University) - "TBA"


  • January 22nd :
    Gareth Conduit (TCM) - "Pseudopotentials reach for the stars" [slides]
    Mike Payne (TCM) - "Electronic structure and impact" [slides].
    [Mike's talk made reference to the following reports: "The economic impact of molecular modelling" and "Industry interactions of the electronic structure research community in Europe"].
  • February 5th :
    Jian Wang (Huzhou University) - "The 2-particle density matrix and the exchange-correlation holes"
  • February 12th :
    Wojciech Szlachta (Eng) - "GAP potential for tungsten"[slides]
    Pablo López Ríos (TCM) - "Slicing a system for optimization in QMC" [slides]
    Patrick Beldon (Materials) - "Unusually close pi-pi stacking in copper-chrysazin" [slides]
  • February 26th :
    Shane Lawrence (Earth Sciences) - "The method of entropy calculations for biochemical bonds" [abstract]
    Greg Lever (TCM) - "Towards first-principles biomimetic catalyst design" [abstract]
  • March 12th :
    Mike Towler (TCM) - "Quantum Monte Carlo at the research frontier: useful calculations for big complicated systems"[slides]
    Hannah Williams (Cav) - "A review of global search techniques for structure prediction of materials"
    Aleksandar Sklyarov (Cav) - "Linear-scaling density functional theory"
  • March 19th :
    Tom Poole (Imperial) - "Algorithmic differentiation of diffusion Monte Carlo"
    James Prankerd-Smith (Cav) - "Talk"

  • May 14th :
    Martin Dove (Queen Mary) - "Exotic physical properties of matter studied by simulation" [abstract]
    Martin Mayo (TCM) - "Short range order in liquid metals"
    Gleb Shiroki (Cav) - "Core loss spectroscopy of graphene oxide"
  • May 28th :
    Gareth Conduit (TCM) - "Pseudoψence"
  • June 11th :
    Dave Bowler (UCL) - "Molecular dynamics with linear scaling density functional theory: the CONQUEST code"
    Antonio Lombardo (Eng) - "Graphene electronics and optoelectronics" [slides]

  • October 22nd :
    Cedric Weber (King's College London) - "Quantum many body effects in transition metal molecules?"
    Bartomeu Monserrat-Sanchez (TCM) - "Thermal effects in NMR"
  • November 5th :
    Valerie Vaissier (Imperial College London) - "2D molecular self assembly - quantifying electrostatic interactions in monolayers of charged molecules with CDFT" [abstract]
    Jian-Hao Li (TCM) - "Tracing potential energy surfaces of electronic excitations via their transition origins: application to oxirane"
  • November 12th :
    Jonathan Lloyd-Williams (TCM) - "Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures"
    Robbie Bennett (Mat) - "Comparing site occupancy calculations with experimental observations"
  • November 19th :
    Jawad Al-Saei (Imperial College London) - "Theory and simulation of electronic and optical properties of thin film BaxSr1-xTiO3"
    Dan Jones (Oxford/TCM) - "Noncollinear magnetism and spin-orbit coupling"
  • December 3rd :
    James Shepherd (Rice University) - "Making quantum chemistry work for metals"
    Gabriel Constantinescu (TCM) - "Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures"


  • January 16th :
    Andrew Morris (TCM) - "Zintl phases for the next generation of Li-ion batteries"
    Greg Lever (TCM) - "Density functional theory: not working for proteins?" [abstract]
  • January 30th : (venue change: Small Lecture Theatre)
    Gabor Csanyi (Eng) - "Machine learning for predictive condensed-phase quantum chemistry: clusters, ice and liquid water"
  • February 13th (11:30am):
    Michael Moeckel (Chem) - "Nonequilibrium dynamics in the Hubbard model" [abstract]
    Robert Bell (TCM) - "Charge transfer in carbon nanotubes?" [slides]
  • February 27th :
    Robert Bell (TCM) - "How can energies be aligned in ab initio electronic transport calculations?"
    Benedikt Schoenhense (TCM) - "Linear-scaling DFT as the future of electronic structure calculations"
    Daniel Reznicek (TCM) - "Global search techniques for the structure prediction of materials"
  • March 13th :
    Gareth Conduit (TCM) - "A few-atom simulator of the BCS superconductor" [slides]
    Bartomeu Monserrat-Sanchez (TCM) - "Anharmonic energy in periodic systems" [slides]

  • April 24th :
    Matthew Lyle (TCM) - "New low density phases of aluminium oxide" [slides]
    Jonathan Lloyd-Williams (TCM) - "A VMC study of the isotopologues of H2 and H2+" [slides]
  • May 8th :
    Gareth Conduit (TCM) - "Computational design of superalloys"
    David Huggins (Cam) - "Modelling and understanding hydration phenomena using inhomogeneous fluid solvation theory"
  • May 15th :
    Filippo Spiga (HPCS, Cambridge) - "GPU-accelerated Quantum ESPRESSO: between performance, correctness and sustainability" [slides]
  • May 22nd :
    Martin Uhrin (UCL) - "Exploring the binary Lennard-Jones system with high throughput structure prediction and speeding up time to ground state"
    Bartomeu Monserrat-Sanchez (TCM) - "Anharmonic phonon properties: electron-phonon coupling and stress" [slides]
  • June 5th :
    Tim Zuehlsdorff (Imperial) - "Linear-scaling time-dependent density-functional theory in the linear-response formalism: An implementation in the ONETEP code"
    Bartomeu Monserrat-Sanchez (TCM) - "White dwarf cooling: electron-phonon coupling and the metallization of solid helium" [slides]
  • June 26th :
    Andrew Rappe (University of Pennsylvania) - "The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting" [abstract]
  • July 3rd :
    Roger Haydock (University of Oregon) - "The local approach for interacting electrons" [slides]
  • July 9th :
    Robert Baldock (TCM) - "Nested sampling for bulk systems."

  • October 2nd :
    Dominik Jochym (Rutherford Appleton Lab) - "Forces for electronic excited states: An implementation of TD-DFT in CASTEP" [slides]
    Jonathan Lloyd-Williams (TCM) - "The search for the optimal supercell" [slides]
  • October 16th :
    Edward Smith (Imperial) - "Linking the continuous and the discrete -- coupling molecular dynamics to continuum fluid mechanics"
    [abstract], [slides]
    Edgar Engel (TCM) - "The molecular vacancy in hexagonal ice from a random structure searching point of view"
  • October 30th :
    George Booth (Chem) - "Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit"
    Daniel Cole (Yale) - "Towards ab initio optical spectroscopy of a bacterial light-harvesting complex"
  • November 12th:(Tue special)
    Kieron Burke (University of California, Irvine) - "Failures of density functional theory for strongly correlated systems using density-matrix renormalization group" [abstract], [slides]
  • November 13th :
    Niccolo Corsini (Imperial) - "Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation" [slides]
    Alan Nichol (Eng) - "Intra- and intermolecular potential energy surfaces derived from ab initio data by machine learning" [abstract]
  • November 27th :
    Rob Bell (TCM) - "Momentum-resonant tunnelling in carbon nanotube networks"
    Pascal Bugnion (TCM) - "Pseudopotentials for cold atoms" [abstract], [slides]
  • December 4th :
    Letif Mones (Eng) - "A new extension of QM/MM methods: the adaptive buffered-force QM/MM method"


  • January 18th :
    Shane Lawrence (Earth Sciences) - "Absorption energy decay rates show peptide phosphate bonding structures."
    Mike Towler (TCM) - "Perfect parallel scaling for quantum Monte Carlo on hundreds of thousands of cores" [slides]
  • February 1st :
    Basil Hiley (Birkbeck) - "Weak measurements: Wigner-Moyal and Bohm in a new light?" [abstract, slides]
  • February 15th :
    James Shepherd (CUC3) - "Convergence of wave function expansions using a plane wave basis: from the homogeneous electron gas to the solid state" [slides]
    Gareth Conduit (TCM) - "Cold atoms in a spin" [slides]
    Mike Towler (TCM) - "A brief discussion about weak measurements" [slides]
  • February 29th :
    Jacqui Cole (Structure and Dynamics) - "Materials discovery: the systematic prediction of new classes of organic non-linear optical materials"
    Daniel Cole (TCM) - "Ligand discrimination in myoglobin from linear-scaling DFT+U"
  • March 14th :
    Mike Gillan (UCL) - "Water clusters, ice and liquid: improving ab initio energetics" [abstract]
    Matthew Lyle (TCM) - "New bulk phases of alumina from random searches"
    Letif Mones (Eng) - "General vs. geometrical reaction coordinates on QM and QM/MM surfaces" [slides]

  • April 25th :
    Mike Payne (TCM) - "The end of simulation?" [slides]
  • May 9th :
    Cedric Weber (TCM) - "Dynamical mean-field theory applied to linear scaling density functional theory" [abstract, slides]
    Pascal Bugnion (TCM) - "Diffusion Monte Carlo, nodal surfaces and pairing functions" [abstract, slides]
  • May 23rd :
    James Kermode (KCL) "Multiscale simulation of brittle fracture in oxides and semiconductors"
    Greg Lever (TCM) - "Enzyme catalysis from linear-scaling DFT: application to chorismate mutase" [abstract]
  • May 30th :
    Albert Bartok-Partay (Eng) - "Gaussian Approximation Potentials at work: from silicon to water" [slides]
    Camille Aron (Rutgers) "Strongly correlated electrons driven by an electric field" [abstract, slides]
  • Oct 24th :
    Gareth Conduit - "Cold atoms unspun" [abstract]
    Mike Payne - "The challenge of nanotechnology" [slides]
    All new Ph.D. students - "What I am going to do for the next 3 years"
  • Nov 7th : (late start: 11:15)
    Michiel Sprik - "Redox active species in liquid water compared to charged defects in solid oxides"
    Alston Misquitta - "Van der waals interactions in acenes and C60"
  • Nov 21st :
    Thomas Stecher - "Bayesian reconstruction of free energy profiles from umbrella samples" [slides]
    Mike Towler - "Some ideas about QMC and molecular dynamics" [slides]
  • Dec 5th :
    Pablo López Ríos - "Orbital dependent backflow transformations" [slides]
    Pascal Bugnion - "Quantum chemistry and cold atoms: insights into magnetism" [abstract], [slides]

  • January 19th :
    Priyanka Seth (TCM) - "Quantum Monte Carlo study of the first row atoms and ions"
    Gareth Griffiths (TCM) - "The crystal structure of ammonia dihydrate II"
    Robert Lee (TCM) - "Oddities of QMC with the 1D electron gas"
  • February 2nd :
    Mikhail Kibalchenko (TCM) - "Structural composition of GeSe2 and GeSe4 glasses"
    James Shepherd (CUC3) - "A Full Configuration Interaction quantum Monte Carlo study of the uniform electron gas"
  • February 16th :
    Jacqui Cole (Structure and Dynamics) - "Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene"
    Anthony Phillips (Structure and Dynamics) - "Guest desorption and rearrangement in a metal-cyanide framework"
  • March 2nd :
    Andrew Morris (UCL) - "Materials design using ab initio random structure searching"
  • March 16th :
    Gareth Conduit (TCM) - "An ab initio study of the Little-Parks effect"
    Danny Cole (TCM) - "Free energy calculations with ONETEP: the pKa of phenol"

  • May 11th:
    Cedric Weber (TCM) - "Computational studies of realistic multiband models of the copper oxides"
    Shane Lawrence (Earth Sciences) - "The equilibrium of energy levels in phosphorous linkages"
  • May 25th:
    Jacqui Cole (Structure and Dynamics) - "Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene"
  • June 8th:
    Alston Misquitta (TCM) - "A mysterious talk whose title was not recorded for some reason"


  • January 13th :
    Mike Towler (TCM) - "Exchange, antisymmetry, and Pauli repulsion" [slides]
    Emilio Artacho (Earth Sciences) - "Textures of the polarisation field in ferroelectric nanowires" [slides]
  • January 27th :
    Neil Drummond (TCM) - "First-principles study of a positron immersed in an electron gas" [slides]
    Mike Payne (TCM) - "Open Innovation - the future of scientific software engineering?"
  • February 10th :
    Mike Towler (TCM) - "Dynamical relaxation to quantum equilibrium" [video]
    Hatem Helal (TCM) - "Multigrid method for density functional theory"
  • February 24th :
    Alston Misquitta (TCM) - "Anomalous dispersion interactions between semiconducting wires"
    Gabor Csanyi (Eng) - "Matching models across length scales"
  • March 10th :
    Danny Cole (TCM) - "Protein binding affinities from first principles"
    Martin Korth (TCM) - "DFT trial wave functions for molecular QMC calculations" [slides]

  • April 21st :
    Andrew Morris (UCL) - "Optimising stoichiometries using ab initio random structure searching"
    Duck Young Kim (TCM) - "Pressure-induced metallisation / superconductivity of hydrogen-dominant materials" [slides]
  • May 5th :
    Ali Alavi (CUC3) - "QMC in Slater determinant space"
    Roger Haydock (TCM/Oregon) - "Non-Hamiltonian quantum mechanics: some simple ideas" [slides]
    Mark Robinson (TCM) - "Dynamical effects in ab initio NMR calculations"
  • May 19th :
    Lydia Nemec (TCM/Regensburg) - "Lattice dynamics of mercury (II) iodide" [slides]
    Anthony Phillips (TCM/SMF) - "DFT mapping of the reaction cavity in photolinkage isomerism complexes"
  • June 2nd :
    Pablo López Ríos (TCM) - "VMC sampling efficiency" [slides]
    Mikhail Kibalchenko (TCM) - "Structural assignments of NMR chemical shifts in GexSe1-x glasses through first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals" [slides]
  • June 16th :
    Robert Lee (TCM) - "Statistical errors and application to QMC"
    Distinguishing weak hydrogen bonding with NMR (TCM) - "Mikhail Kibalchenko" [slides]

  • October 6th :
    Wojciech Szlachta (TCM) - "Gaussian Approximation Potential for metals"
    Gihan Weerasinghe (TCM) - "High Pressure Random Structure Searching on the Fe-C System"
  • October 13th :
    Graeme Watson (TCM) - "Modelling Cu(I) based p-type semiconducting oxides"
  • October 20th :
    Shane Lawrence (Earth Sciences) - "The ionic states of combinatorial phosphorous"
    William Belfield (TCM) - "Modelling conformational changes of proteins"
  • November 3rd :
    Richard Needs (TCM) - "The electride story continued"
    Chris Pickard (TCM) - "Random search - lessons from model potentials"
  • November 17th :
    David O'Regan (TCM) - "Accelerating linear-scaling DFT: Differential geometry meets electronic structure theory"
    Csilla Varnai (Eng) - "Adaptive QM/MM simulations for reactions in solution"
  • December 1st :
    Fedor Naumkin (U. Ontario) - "Trapping, linking and encapsulating molecules in metal-based complexes and cluster cages"
    Louis Lee (TCM) - "Molecular doping of graphene"


  • January 14th :
    Norbert Nemec (TCM) - "All-electron quantum Monte Carlo using Slater-type orbitals" [slides]
    Mike Payne (TCM) - "Coming soon to the HPCS.."
  • January 28th :
    Alston Misquitta (TCM) - "Intermolecular interactions using perturbation theory" [slides]
  • February 11th :
    Felipe Cervantes Sodi (Eng) - "Dynamics of solid catalytic particles during carbon nanotube growth"
    Emilio Artacho (Earth Sciences) - "Liquid argon from first principles, a suicidal choice of project"
  • February 18th :
    Phil Hasnip (U. York) - "Accelerating large DFT calculations using auxiliary density functionals"
  • February 25th :
    Gareth Conduit (TCM) - "Quantum critical itinerant ferromagnetism" [slides]
    Gabor Csanyi (Eng) - "A Gaussian approximation potential for metals"
  • March 11th :
    Andrew Morris (TCM) - "BEC-BCS crossover in ultracold atoms using quantum Monte Carlo (2 years later...)"
    Danny Cole (TCM) - "ONETEP-PBSA: Application to G-quadruplex DNA stability" [slides]

  • April 22nd :
    Neil Drummond (TCM) - "Quasiparticle effective mass of the two-dimensional homogeneous electron gas"
    Marialore Sulpizi (CUC3) - "Surface acidity from first principles: the water-quartz interface"
  • May 20th :
    Albert Bartok-Partay (TCM) - "Bridging the gap: Gaussian Approximation Potential" [slides]
    Mark Robinson (TCM) - "First-principles study of a quasicrystalline molecular material"
  • June 3rd :
    Nick Hine (TCM) - "Bulk diffusion in alumina: solving the corundum conundrum" [slides]
    Ali Alavi (CUC3) - "Game of Life in Slater determinant space"
  • June 10th :
    Norbert Nemec (TCM) - "Diffusion Monte Carlo: exponentially inefficient for large systems?"
    Bohshiang Jong (TCM) - "Localisation tensor" [slides]

  • October 7th :
    Pablo López Ríos (TCM) - "A general backflow transformation" [slides]
    Martin Dove (Earth Sciences) - "Understanding anomalous thermal expansion and negative thermal expansion"
  • October 21st :
    Robert Lee (TCM) - "QMC and the 1D electron gas" [slides]
    Roger Haydock (TCM/Oregon) - "Some ideas for calculating phase diagrams for interacting electrons" [slides]
    William Belfield (TCM) - "Modelling proteins using coarse-grained techniques" [slides]
  • November 4th :
    Richard Needs (TCM) - "More random results from structure searching"
    Edmund Kunji (MRC Mitochondrial Biology Unit) - "The transport mechanism of mitochondrial carriers based on an analysis of symmetry"
  • November 18th :
    David O'Regan (TCM) - "Self-consistent treatment of local correlation effects in magnetic nanostructures with ONETEP"
    Csilla Varnai (Eng) - "An adaptive QM/MM molecular dynamics scheme for reactions in solution"
    Priyanka Seth (TCM) - "QMC studies of first row atoms and ions"
  • December 2nd :
    Norbert Nemec (TCM) - "Error cancellation in atomisation and chemical-reaction energies" [slides]
    Mikhail Kibalchenko (TCM) - "First-principles NMR study for Ge-O-Ge angle in vitreous GeO2" [slides]
    Gareth Griffiths (TCM) - "Post-Cotunnite phase of TeO2" [slides]


  • January 16th :
    Gareth Conduit (TCM) - "FFLO instability in 2D atomic gases" [slides (PDF)]
    Alexander Badinski (TCM) - "Nodal Pulay terms for accurate diffusion Monte Carlo forces" [slides (PDF)]
    Mike Payne (TCM) - "Some myths about access to and charges for the Cambridge High Performance Computing Service (HPCS)" [slides (PPT)]
  • January 30th :
    Charlotte Phillips (MSM) - "The early stages of polar ZnO growth on Ag(111)" [slides (PPT)]
    Emilio Artacho (ES) - "Electronic stopping power of ions in insulators as calculated by TD-DFT" [slides (PPT)]
  • February 13th :
    Gábor Csányi (Eng) - "Configurational phase space sampling: all you ever wanted to know about atoms"
    Kat Austen (ES) - "Electrostatic versus polarisation effects in the adsorption of aromatic molecules on an insulating hydrophobic surface"
    Neil Drummond (TCM) - "Zero-temperature phase diagram of the 2D homogeneous electron gas" [slides (PDF)]
  • February 27th :
    John Trail (TCM) - "Optimum sampling in quantum Monte Carlo" [slides (PDF)]
  • March 12th :
    Danny Cole (TCM) - "Molecular dynamics simulations of protein-surface interactions" [slides (PDF)]
    David Gunn (CUC3) - "Adsorbate influence on the magnetism of ultrathin Co/Cu systems" [slides (PPT)]

  • April 23rd :
    Richard Needs (TCM) - "Ex nihilo determination of structures by random searching"
    Albert Bartok-Partay (TCM) - "Novel approach for parametrisation of classical potentials" [slides (PDF)]
  • May 7th :
    Marialore Sulpizi (CUC3) - "Acidity constants from vertical energy gaps: a DFT-based molecular dynamics implementation."
    Ali Alavi (CUC3) - "Alternative treatment of the singularity in the exact exchange energy of periodic systems" [slides (PDF)]
  • May 21st :
    Steven Winfield (TCM) - "An adaptive Langevin thermostat for non-equilibrium molecular dynamics simulations" [slides (PDF)]
    Andrew Morris (TCM) - "Defects in semiconductors using random structure searching" [slides (PDF)]
    Sebastian Ahnert (TCM) - "Self-assembly and complexity"
  • June 4th :
    Mike Towler (TCM) - "Another look at pilot wave theory"
  • June 18th :
    Jonathan Yates (TCM) - "Atomic espionage: J-resolved NMR spectroscopy"
  • July 16th :
    Michael Moseler (Fraunhofer-Institut fuer Werkstoffmechanik) - "Modeling the oxidation of supported clusters in nanocatalysis and nanotribology by density functional theory"

  • October 8th :
    Stefano Piscanec (Eng) - "Phonon renormalisation and electron-phonon coupling in doped single- and bi-layer graphene"
    Graham Spink (TCM) - "A QMC study of the homogeneous electron gas" [slides]
    Hatem Helal (TCM) - "Minimal parameter implicit solvent model for electronic structure calculations" [slides]
  • October 22nd :
    Mark Robinson (TCM) - "Determining the atomic structure of an amyloid fibril"
    Robert Lee (TCM) - "QMC calculations on biexcitons in bilayer systems" [slides]
    Danny Cole (TCM) - "What I did on my summer holidays: graphene-based solution gate FETs as pH sensors"
  • 5th November :
    Pablo López Ríos (TCM) - "A general Jastrow factor" [slides]
    Shyong Chen (TCM) - "Band-resolved analysis of linear and nonlinear optical properties"
  • 19th November :
    Mikhail Kibalchenko (TCM) - "Currents in carbon nanotubes"
    David O'Regan (TCM) - "O(N) DFT+U with ONETEP - Towards a linear-scaling ab initio treatment of local correlation effects"
    Csilla Varnai (Eng) - "An adaptive QM/MM molecular dynamics scheme for reactions in solutions"
    Gianluca Savini (U. Sussex) - "Bending modes, elastic constants and mechanical stability of graphitic systems" [slides]
  • 3rd December :
    Mikhail Kibalchenko (TCM) - "Empirical pseudopotentials?"
    Anthony Phillips (SMF) - "DFT exploration of photoinduced linkage isomers"
    Jose Soler (U. Madrid) - "Efficient factorisation of the nonlocal van der Waals density functional" [slides]
  • 10th December :
    Vincent Sacksteder (Asia Pacific Center for Theoretical Physics) - "Linear scaling algorithms: applicability, accuracy and scalable implementation" [slides]
    Matthew Foulkes (Imperial College) - "Point defects in alumina"


  • January 17th :
    Richard Needs (TCM) - "Ex nihilo determination of structures by random searching"
    Emilio Artacho (ES) - "Calculations for the (001) surface of La2/3Sr1/3MnO3"
  • January 31st :
    Gábor Csányi (TCM) - "Recent developments in hybrid molecular dynamics: past, present and future"
    James Kermode (TCM) - "Multiscale hybrid simulations of fracture"
  • February 14th :
    Zoltan Radnai (TCM) - "The Overhauser instability" [slides (PDF)]
    Mike Payne (TCM) - "What's new in the Cambridge High Performance Computing Facility" [slides (PPT)]
  • February 28th :
    John Trail (TCM) - "Random Estimates in QMC" [slides (PDF)]
    Steven Winfield (TCM) - "Taking the strain out of constraints: a generalised SHAKE and RATTLE algorithm for movable quantum regions" [slides (PDF)]
  • March 14th :
    Danny Cole (TCM) - "Development of a classical force field for the simulation of solvated proteins on oxidised and hydroxylated Si surfaces" [slides (PDF)]
    Everyone + Paul Calleja (HPC service) - "Discussion about the use of HPC resources"

  • April 25th :
    Alexander Badinski (TCM) - "Accurate forces with QMC - a new way to molecular dynamics?" [slides (PDF)]
    Helen Chappell (ES) - "Making bones better - silicon and yttrium?"
    Shangpeng Gao (TCM) - "Core-level spectroscopy calculation based on linear-scaling density-functional theory with plane waves"
  • May 9th :
    Marialore Sulpizi (CUC3) - "Calculations of redox properties: understanding short- and long-range effects in rubredoxin"
    Matt Brown (TCM) - "Energy minimisation in variational quantum Monte Carlo" [slides (PDF)]
    David Gunn (CUC3) - "Effect of gas adsorption on the magnetic and electronic properties of simple magnetic surfaces" [slides (PDF)]
  • May 23rd :
    Jonathan Yates (TCM) - "Wannier functions: ab-initio tight-binding" [slides (PDF)]
    Gareth Conduit (TCM) - "Electron gases of many flavours" [slides (PDF)]
  • June 6th :
    Pablo Lopez Rios (TCM) - "QMC phase diagram of electron-hole bilayers" [slides (PDF)]
    Albert Bartok-Partay (TCM) - "Local energies and electrostatics from DFT calculations" [slides (PDF)]
  • June 20th :
    Barbara Falabretti (Eng) - "Defect levels and limits to doping in transparent conductive oxides"
    Kat Austen (ES) - "Application of DFT to adsorption in environmentally relevant systems"
    Sebastian Ahnert (TCM) - "How much DNA do we need?" [slides (PDF)]

  • October 3rd :
    Andrew Morris (TCM) - "BEC-BCS crossover in cold atoms" [slides (PDF)]
    Mikhail Kibalchenko (TCM) - "Studying biologically relevant molecules with solid state NMR"
  • October 17th :
    Neil Drummond (TCM) - "QMC studies of quantum nanowires and nanolayers" [slides (PDF)]
    Ali Alavi (CUC3) - "Computing electron correlation energies by counting paths"
  • October 31st :
    Chris Edgcombe (SMF) - "Patterns of field electron emission from closed carbon nanotubes" [slides (PPT)]
    Shyong Chen (TCM) - "Solving the Schrödinger equation in parallel for large-scale systems" [slides (PDF)]
    Hatem Helal (TCM) - "Electronic structure calculations go for a swim" [slides (PDF)]
  • November 14th :
    Chris Pickard (St. Andrews) - "Some thoughts on random structure searching" [slides (PDF)]
    Christian Fink (CUC3) - "Silicon oxidation by ozone: a DFT study"
    Stephan Hofmann (Eng) - "In-situ observations of catalyst dynamics during carbon nanotube growth"
  • November 28th :
    Stefano Piscanec (Eng) - "Interpretation of the Raman spectra of graphene and carbon nanotubes: the role of Kohn anomalies and non-adiabatic effects" [slides (PPT)]
    Graham Spink (TCM) - "A QMC study of the homogeneous electron gas"
    Mark Robinson (TCM) - "Applications of spherical waves in ONETEP"


No ESDG meetings were held in 2006.

  • April 27th :
    Mike Payne (TCM) - "What To Do Next? A Machiavellian scheme for world domination!"
    Arash Mostofi (TCM) - "Turn up and you could win a crate of beer!"
  • May 4th :
    Gábor Csányi (TCM) - "Quantum mechanics is mostly local after all"
    Idoia Garcia de Gurtubay (TCM) - "How long do excited electrons live? Relaxation of hot electrons in noble metals" [slides (PDF)]
  • May 11th :
    Ali Alavi (CUC3) - "Quantum Monte Carlo in antisymmetric spaces"
    Peter Haynes (TCM) - "ONETEP update: recent results on periodic systems"
  • May 18th :
    Emilio Artacho (ES) - "Calculating electronic stopping power on moving ions in insulators, with TD-DFT"
    Mike Towler (TCM) - "The Towler Institute Exploration Society" [slides (PDF)]
  • May 25th :
    Zhipan Liu (CUC3) "Towards the catalyst design from first-principles: evolution of gold-based catalysts"
    Alexandra Anghel (DAMTP) - "Spatio-temporal chaos and pattern formation in chemical reactions"
  • June 1st :
    Pablo Lopez Rios (TCM) - "Backflow corrections in QMC - going beyond the Slater-Jastrow wave function in real systems"
    Justin Toh (CUC3) - "Diagonalisation methods in plane wave DFT not beginning with Conj or ending with ents"
  • June 8th :
    Joost VandeVondele (CUC3) - "A self-interaction-corrected density functional method applied to ab initio molecular dynamics simulations of doublet radicals in solution"
    Helen Chappell (MSM) - "NMR and the hydroxyapatite surface"
  • June 15th :
    Lucio Colombi Ciacchi (TCM) - "Piezochemistry of wet silicon surfaces - an introduction"
  • June 22nd :
    Richard Needs (TCM) - "A positron in the electron gas"
    Zheshuai Lin (TCM) - "The origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2" [slides (PDF)]
  • June 29th :
    Andriy Nevidomskyy (TCM) - "Superconductivity in graphite intercalated compounds"
    Alex Thom (CUC3) - "Cake: an empirical approach"
  • July 20th :
    Dave Bowler (UCL) - "Using density matrices to extend standard electronic structure calculations: O(N) and beyond Ehrenfest"
    Shafqat Hussain Shah (MSM) - "My research plan"
  • July 27th :
    Sebastian Ahnert (TCM) - "Gaussian processes in molecular dynamics" [slides (PDF)]
  • August 3rd :
    Ryo Maezono (Tsukuba) - "The fragment method in quantum Monte Carlo" [slides (PPT)]
    Jonathan Yates (TCM) - "Wannier functions in silicon"
  • August 10th :
    Glenn Jones (CUC3) - "Hydrogen bonded networks at metal surfaces: molecular orientation and overlayer interactions"
    Luis Hueso (MSM) - "Fully spin-polarized injection from manganites into carbon nanotubes"
  • August 17th :
    Ganapati Natarajan (CUC3) - "Simulation of photoinduced metastabilities in chalcogenide glass"
    Neil Drummond (TCM) - "Electron emission from carbon nanoclusters" [slides (PDF)]
  • August 24th :
    Abi Graham (Semiconductor Physics) - "New interaction effects in semiconductor quantum wires"
  • August 31st :
    Matthew Dyer (CUC3) - "Diffusion of light particles through a 1D potential coupled to a harmonic oscillator"
  • September 28th :
    Matt Probert (York) - "A genetic algorithm for structural optimisation in periodic systems (or, how to breed a better structure)"
  • October 12th :
    Mike Towler (TCM) - "Introduction to the ESDG"
    Peter Haynes (TCM) - "Introducing ONETEP: linear scaling DFT with plane waves"
    Mike Towler (TCM) - "Summer at the TTI, the Battle of Tofrek, and Victorian sunglasses" [slideshow (HTML)], [book inscription (JPEG)]
  • October 26th :
    Carlo Pierleoni (Università dell'Aquila) - "Coupled electron-ion Monte Carlo study of high-pressure hydrogen" [slides (PDF), online lecture notes]
    Marialore Sulpizi (CUC3) - "SIC for radicals"
  • November 9th :
    Neil Drummond (TCM) - "QMC and DFT studies of solid neon" [slides (PPT)]
    Mike Payne (TCM) - "Combining DFT with correlated methods"
  • November 16th :
    Chris Pickard (TCM) - "Basis set adapted pseudopotentials"
    Shangpeng Gao (TCM) - "When theoretical simulations do not agree with experimental results"
  • November 23rd :
    Emilio Artacho (ES) - "The separation of a correlated space in DMFT and related techniques"
    Ali Alavi (CUC3) - "How intuition can lead one astray"
  • November 30th :
    Gábor Csányi (TCM) - "The ab initio multiscale approach to a lightning rod"
    Graham Spink (TCM) - "What I am going to do for my PhD research"
    Steve Winfield (TCM) - "What I am going to do for my PhD research"
  • December 7th :
    Johann von Pezold (MSM) - "Diffusion of Mn in GaN"
    Pablo Lopez Rios (TCM) - "Zero-variance limit in QMC"

  • May 5th :
    Helder Domingos (MSM) - "Strengthening nanotube bundles"
    Chris Pickard (TCM) - "Ultrasoft pseudopotentials?" [slides (PDF)]
    Emilio Artacho (ES)- "The electronic structure on-line forum"
  • May 12th :
    Arash Mostofi (TCM) - "Introducing ONETEP I: linear scaling density-functional theory" [slides (PDF)]
    Neil Drummond (TCM) - "A new Jastrow factor for quantum Monte Carlo calculations" [slides (gzipped PS)]
  • May 19th :
    Chris-Kriton Skylaris (TCM) - "Introducing ONETEP II: implementation of a parallel code" [slides (PDF)]
    Jonathan Yates (TCM) - "Core polarization"
  • May 26th :
    Peter Haynes (TCM) - "Introducing ONETEP III: current challenges and potential applications"
    Zoltan Radnai (TCM) - "Overview of Reptation Monte Carlo" [slides (PDF)]
  • June 2nd :
    William Barford (TCM) - "Can ab initio methods be used to estimate the singlet exciton fraction in light emitting polymers?" [slides (PPT)]
    Alex Thom (CUC3) - "A diagrammatic approach to electronic correlation energies"
  • June 9th :
    Stephen Jenkins (CUC3) - "Adventures in surface magnetism: postcards from an accidental tourist"
    Andriy Nevidomskyy (TCM) - "Solving Poisson's equation with non-periodic boundary conditions" [slides (gzipped PS)]
  • June 16th :
    Richard Needs (TCM) - "Coulomb interactions within periodic boundary conditions"
    Richard Needs (TCM) - "Low-temperature dependence of the band gap in silicon"
    Brian Josephson (TCM) - "Cold fusion"
  • June 23rd :
    Emilio Artacho (ES) - "Radiation damage in ceramic materials"
    Phil Hasnip (MSM) - "And relax... an improved algorithm for interface geometry optimisation"
  • June 30th :
    Mike Payne (TCM) - "The computers, they are a-changing"
    John Trail (TCM) - "Asymptotic behaviour of norm-conserving Hartree-Fock pseudopotentials"
  • July 7th :
    Gábor Csányi (TCM) - "A perfect classical potential?"
    Andrew Walkingshaw (ES) - "Transition state searching algorithms" [slides (PDF)]
  • July 14th :
    Lucio Colombi Ciacchi (TCM) - "On the diffusion pathways of O2 and Fe2+ in ferritin molecules"
    Johann von Pezold (MSM) - "The atomic structure and electronic properties of the ZnO-GaN interface" [slides (PPT)]
  • July 21st :
    Mike Towler (TCM) - "Coupled quantum Monte Carlo and ab initio molecular dynamics simulations"
    Jonathan Yates (TCM) - "Magnetic Resonance CASTEP"
  • July 28th :
    Nicole Benedek (Melbourne) - "Intermolecular interactions in molecular crystals" [slides (PDF)]
    Andrea Ma (TCM) - "All-electron QMC" [slides (PDF)]
    Pablo Lopez Rios (TCM) - "Collapse of the e-h wave-function in QMC calculations" [slides (PDF)]
  • August 4th :
    Miguel Pruneda (ES) - "Materials for nuclear waste immobilization: the effect of point defects in zircon" [slides (PDF)]
    Sebastian Ahnert (TCM) - "Identifying non-random data series using algorithmic information theory"
  • August 11th :
    Chris Pickard (TCM) - "NMR parameter prediction at the limits of density functional theory" [slides (PDF)]
    Roger Haydock (TCM) - "Wave functions with absorptive boundary conditions" [slides (PDF)]
  • August 18th :
    Volker Heine (TCM) - "Resonances in electronic structure"
    Zhipan Liu (CUC3) - "Theory of CO oxidation over dual-oxide supported nano gold particle"
  • August 25th :
    Michiel Sprik (CUC3) - "Ab initio MD simulation of transition metal aqua ions: the link to the Marcus theory of electron transfer"
    Chris-Kriton Skylaris (TCM) - "Massive plane-wave calculations in massive simulation cells" [slides (PDF)]
  • October 20th :
    Mike Towler (TCM) - "Introduction and welcome"
    Peter Haynes (TCM)- "Cavendish DFT research"
    Mike Towler (TCM) - "Cavendish QMC research"
    Discussion - "Interesting aspects of quantum mechanics (for Arash's school project)"
  • October 27th :
    Volker Heine (TCM) - "Thermodynamic integration and `Metadynamics'"
    Gábor Csányi (TCM) - "Doping C60: towards a molecular semiconductor"
  • November 3rd :
    Mike Payne (TCM) - "The impact of `full economic costs' and `sustainability' on high end computing"
  • November 10th :
    Shobhana Narasimhan (CUC3) - "The effects of reduced coordination on bonds: implications for structure, vibrations and melting"
    Arash Mostofi (TCM) - "Recent developments in ONETEP: forces and rollercoasters"
  • November 17th :
    Helder Domingos (MSM) - "Tensile properties of novel carbon structures"
    Lucio Colombi Ciacchi (TCM) - "Localisation of spin-density during the oxidation of Si surfaces"
  • November 24th :
    Massimiliano Stengel (EPFL, Lausanne) - "Ultrathin ionic films on Ag(100): structural and electronic properties"
    Phil Hasnip (MSM) - "Relaxation techniques for wave functions - preconditioning, ultrasoft pseudopotentials and the evils of magnesium"
  • December 1st :
    Kostya Trachenko (ES) "Understanding the physics of the amorphous state: universality of relaxation in glasses and resistance to amorphization by radiation damage"
    Zheshuai Lin (TCM) - "Hygroscopic properties of borate crystals"
  • December 8th :
    Glenn Jones (CUC3) - "Chirality and pro-chirality of simple biological adsorbates on metal substratates: a theoretical study"

  • May 14th :
    Arash Mostofi - "Linear scaling density functional theory - are we nearly there yet?"
    Neil Drummond - "The art of QMC variance minimisation"
    Mike Towler - "Experiments abroad: introducing QMC to Japan and Australia, and vice versa" [slides (PDF)]
  • May 21st :
    Helder Domingos - "Cluster assembled solid phases and high Tc superconductivity"
    Lucy Heady - "The philosophy of physicists"
    Phil Hasnip - "Hydroxyapatite and the fear of rejection"
  • May 28th :
    Chris Pickard - "Non-local pseudopotentials in magnetic fields"
    Peter Haynes - "Introduction to photonic band gaps in cholesteric liquid crystals"
    Carla Molteni - "How can we model the surfaces of II-VI nanocrystals?"
  • June 4th :
    Emilio Artacho - "Towards wet surfaces (but not quite there yet)"
    Marivi Fernandez-Serra - "Hydrogen bond network structure and kinetics in liquid water"
    Roger Haydock - "Von Laue's theorem for the density of states" [slides (PDF)]
  • June 11th :
    Mike Payne - "Some thoughts on polarization"
    Gábor Csányi - "Why are some epidemics not exponential?"
    Angelos Michaelides - "Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W{100}"
  • June 18th :
    Stephen Jenkins - "Half metal facet: surface and interface properties of a semi-Heusler alloy"
    Nicola Spaldin - "Who I am, where I come from, what I do and where I am going"
  • June 25th :
    Peter Haynes - "Strictly localised non-orthogonal generalised Wannier functions from plane wave calculations"
    Jonathan Yates - "NMR of Quadrupolar Nuclei"
    Rachel Strong - "The EPR g-tensor: theory and potential systems for study"
  • July 2nd :
    Chris-Kriton Skylaris - "Calculations with strictly localised non-orthogonal generalised Wannier functions" [slides (PDF)]
    Zoltan Radnai - "Minimum image convention in non-cubic simulation cells" [slides (gzipped PS)]
  • July 16th :
    Volker Heine - "Why diamond is a good example of a nearly free electron gas and its consequences"
    Lucio Colombi Ciacchi - "`Hot atom' dissociation of O2 on metal surface"
  • July 23rd :
    Phil Hasnip - "Ensemble density functional theory"
    Andriy Nevidomskyy - "Electron field emission from carbon nanotubes: perspectives of research"
    Zhipan Lui - "Selective NO reduction on platinum-group metals in an oxidizing condition"
  • July 30th :
    Lucio Colombi Ciacchi - "Bioactivity of titanium nitride surfaces"
    Emilio Artacho - "Some ideas about the linear scaling solvers we use"
    Mike Payne - "It's all starting again"
  • August 6th :
    John Trail - "Nonadiabatic effects for a surface/adsorbate system"
    Chris Pickard - "CASTEP on a Playstation?" [slides (PDF)]
    Chris-Kriton Skylaris - "Inverting sparse overlap matrices" [slides (PDF)]
  • August 13th :
    Angelos Michaelides - "Water on metals"
    Helder Domingos - "Electronic structure of mixed C20 heterofullerenes"
  • August 20th :
    Ben Wood - "Coulomb finite-size effects in quasi-2D systems" [slides (PDF)]
    Roger Haydock - "Cluster versus periodic boundary conditions - approximating an infinite crystal by a finite one" [slides (PDF)]
    Richard Needs - "Intrinsic acceptor ground state splitting in silicon: an isotopic effect" [a review of this paper (PDF)]
  • August 27th :
    Gábor Csányi - "`Learn on the fly': status and applications"
    Sebastian Ahnert - "Weak measurement" [slides (PS)]
    Brent Walker - "Layering at liquid metal surfaces: exploring confinement effects"
  • September 3rd :
    Mike Towler - "The fermion sign problem" [slides (gzipped PS)]
    Sergei Simdyankin - "Models of amorphous semiconductors from density-functional-based tight-binding calculations"
    Peter Haynes - "Efficient 3D FFTs for plane wave calculations on massively parallel machines composed of multiprocessor nodes" [a review of this paper (PDF)]
  • September 24th (special seminar) :
    Ian Snook - "The computation of van der Waals interactions" [abstract]
  • September 25th (special seminar) :
    Francesco Mauri - "Efficient calculations of Raman intensities for large systems"
  • October 8th :
    Mike Towler (TCM) - "Introduction to the ESDG" [slides (PDF)]
    Peter Haynes (TCM) - "An introduction to time-dependent density-functional theories" [slides
    Stephen Jenkins (CUC3) - "Some thoughts on chemical softness"
  • October 15th :
    Peter Adams (Editor, Physical Review B) - "Publishing in Physical Review - Q+A".
  • October 22nd :
    Andriy Nevidomskyy (TCM) - "Superconductivity from density functional theory"
    Gábor Csányi (TCM) - "Towards a truly adaptive classical potential"
  • October 29th :
    Marivi Fernandez-Serra (Earth Sciences) - "Looking for hydrogen bonds in water"
    Ganapati Natarajan (CUC3) - "How CD-RWs work" [slides (PDF)]
    Chris Pickard (TCM) - "On-the-fly pseudopotentials in CASTEP"
  • November 5th :
    Massimo Mella (Oxford) - "The next two steps in QMC development: atomic forces and energy optimization"
    Garnet Chan (CUC3) - "Renormalisation group theory of electronic structure"
    Emilio Artacho (Earth Sciences) - "Marking up (XML) the output of SIESTA: exploring/demonstrating the usefulness of it"
  • November 12th :
    Ali Alavi (CUC3) - "Electronic states of correlated few-electron systems bounded by hard walls"
    Richard Needs (TCM) - "Wave functions for electron-hole systems"
    Matt Segall (Camitro) - "Electronic structure parameters for estimating hydrogen-bonding interactions"
  • November 19th :
    Lucy Heady (TCM) - "Hydrogen bonds: application to biology and modelling with DFT"
    Chris-Kriton Skylaris (TCM) - "Parallelisation of the ONETEP linear-scaling plane wave pseudopotential density functional theory program" [slides (PDF)]
    Sian Joyce (TCM) - "Sian's Amazing ESDG Talk"
  • November 26th :
    Dave Bowler (UCL) - "A time-dependent formalism for modelling conduction and current-induced heating" [slides (PDF)]
    Matthew Dyer (CUC3) - "A quantum mechanical treatment of hydrogen in palladium hydride"
    Helder Domingos (MSM) - "Carbon allotropes and nanotubes"
  • December 3rd :
    Zoltan Radnai (TCM) - "Non-collinear spins in quantum Monte Carlo calculations" [slides (PDF)]
    Rachel Strong (TCM) - "Geometry optimization in CASTEP: choice of basis set"
    Volker Heine (TCM) - "Watch the nodes shifting"
  • December 10th :
    Michiel Sprik (CUC3) "Electronic states in aqueous solution"
    Mike Towler (TCM) - "Top ten reasons why nobody uses quantum Monte Carlo" [slides (gzipped PS)]
    Zhipan Liu (CUC3) - "NO reduction over noble metals based catalysts: origin of the high N2O selectivity in the presence of metallic states" [slides (PDF)]
  • December 17th :
    Chris-Kriton Skylaris (TCM) - "Density matrix density functional perturbation theory" [slides (PDF)]
    Phil Hasnip (MSM) - "Use the force: efficient, accurate force calculations for metals"
    Neil Drummond (TCM) - "How does linear scaling QMC scale with system size?" [slides (PDF)]

  • June 12th:
    Neil Ashcroft - "Inducing complexity in the simple metals"
    Jonathan Yates - "NMR and spin-orbit coupling : future challenges"
    Chris Pickard - "Identifying the P2 defect in quartz"
  • June 19th:
    Richard Needs - "Electronic excitations in polyparaphenylene"
    Marivi Fernandez-Serra - "Model Hessian for accelerating first principles geometry optimizations" [slides (gzipped PS)]
  • June 26th:
    Karin Rabe - "Maximally localized lattice Wannier functions" [slides) (PDF)]
    Arash Mostofi - "The McWeeny purification"
    Peter Haynes - "Brief introduction to finite element methods"
  • July 3rd:
    Helder Domingos - "Barrier formation mechanisms in ZnO grain boundaries and the origin of electrical activity"
    Phil Hasnip - "Six months programming CASTEP. What's the point?"
    John Trail - "An embedding method"
  • July 17th:
    Neil Drummond - "Some attempts to improve the VMC and DMC algorithms"
    Gábor Csányi - "Nitrogen impurity in carbon nanotubes" [slides (PDF)]
  • July 24th:
    Gábor Csányi - "How to cheat your way out of simulating a million atoms quantum mechanically" [slides]
    Brent Walker - "Simulations of liquid sodium surfaces"
    Ryo Maezono - "QMC study of solid sodium"
  • August 7th:
    Roger Haydock - "A revised phase diagram for the Anderson model - extended and localized electrons in a random potential" [slides (PS)]
    Helder Domingos - "From Met-cars to C20, symmetry and the problem of formation of the smallest fullerene"
  • August 28th:
    Ian Snook - "DFT and embedded atom studies of iron"
  • September 4th:
    Matt Segall - "Designing drugs in silico: electronic structure calculations on the `dark side'"
    Emilio Artacho - "Controlling the spread of your localised basis functions"
    Shun Lien Chuang
    -"Quantum-well assisted tunnelling injection quantum-dot lasers"
  • September 18th:
    Arash Mostofi - "An elegant density matrix DFT method"
    Andriy Nevidomskyy - "Carbon-doped BN nanotubes: research perspectives"
    Roger Haydock - "Liouvillian approach to materials simulation" [slides (PDF)]
  • September 25th:
    Mike Payne - "Coming soon to a computer centre near you"
  • October 2nd :
    Peter Haynes - "Preconditioning and the generalized eigenvalue problem"
    Neil Drummond "A reweighting scheme for DMC energy estimators"
  • October 16th :
    Mike Towler, Carla Molteni and Peter Haynes - INTRODUCTORY MEETING
  • October 23rd :
    Mike Towler - "CASINO version 2: what it can do for you"
    Phil Hasnip - "Impurity segregation in gallium nitride"
    Rachel Strong - "Systematic prediction of sp3 hybridized carbon polymorphs"
  • October 30th :
    Richard Needs - "Exchange and correlation in Wigner crystals"
    Brent Walker - "X-ray reflectivities obtained from simulations of liquid metal surfaces"
    Oswaldo Diéguez - "The first digit theorem"
  • November 6th :
    John Trail - "QMC studies of 2D and 3D Wigner crystals" [slides (gzipped PS)]
    Volker Heine - "Hartree, Hartree-Fock, exchange, correlation and the origin of Hund's first and second rules in the electronic structure of atoms"
  • November 13th :
    Emilio Artacho - "Some new results for holes in dry DNA (electronic holes)"
    Chris Pickard - "Optical matrix elements with ultrasoft pseudopotentials"
    Jonathan Yates - "An introduction to the chemical database service"
  • November 27th :
    Gábor Csányi - "Structure and topology of a social network"
    Sian Joyce/Marivi Fernandez-Serra "Ab initio approach to protein inhibition: SIESTA/CASTEP calculations"
  • December 4th :
    Martin Vogt - "The jellium self-energy in GW and beyond"
    Peter Haynes - "Tools for designing web pages"
    Mike Payne - "Exchange, correlation and quantum entanglement"
  • December 11th :
    Zoltan Radnai and Lucy Heady - "What I am going to do for my PhD research"
    Volker Heine " Symmetry problems with unrestricted Hartree-Fock theory for atoms and ions and how to fix them"

  • April 18th:
    Arash Mostofi - "Analytic Fast Fourier transforms for O(N) electronic structure calculations"
    Mike Towler - "Spline functions in quantum Monte Carlo"
    Richard Needs - "Stability criteria for crystals under pressure"
  • April 25th:
    Marzena Szymanska - "Excitons in T-shaped quantum wires"
    Peter Haynes - "Space filling curves"
    Sian Joyce - "Data windowing"
    Mike Towler - "Keeping up to date"
  • May 2nd:
    Chris Skylaris - "The ONES code: linear scaling DFT with plane waves"
    Jonathan Yates - "Aromaticity and Berry phase"
    Oswaldo Diéguez - "Thomson's problem of charges on a sphere"
  • May 9th:
    Mike Payne - "Exploring configuration space"
    "Ivan" - "Stretching single molecules"
    Martin Vogt - "The electron gas beyond Hartree-Fock"
  • May 16th:
    Bob Nesbet arguing with Behnam Farid - "Can an independent-electron model be exact for an N-electron system?"
  • May 23rd:
    Helder Domingos - "Electronic structure of grain boundaries in ZnO. Segregation, localization and varistor function"
    Brent Walker - "Ensemble density functional theory"
  • May 30th:
    Mike Towler - "Metal-insulator transitions" [slides (gzipped PS)] (followed by discussion with Strongly Correlated Electron Group)
  • June 6th:
    Carla Molteni - "Sugar in water"
    Peter Haynes - "The continuing story of pentacene"
    Roger Chen - "Chemical Markup Language in informatics"
  • June 13th:
    Gavin Brown - "Theory of the electron-hole system with QMC"
    Oswaldo Diéguez - "Things about LaTeX that maybe you didn't know"
    Sian Joyce - "My research"
  • June 20th:
    Peter Haynes - "An introduction to linear scaling"
    Carla Molteni - "Meditations on activation energy barriers for grain boundary sliding"
  • June 27th:
    Chris Pickard - "Breathing new life into old experiments: the structure of boron carbide"
    Valeria Ferrari - "Can we study domain walls in manganites with electronic structure theory?"
    Arash Mostofi - "Non-local potentials in ONES, the O(N) DFT electronic structure code"
  • July 4th:
    Everybody - "General discussion about research directions"
  • July 11th:
    Oswaldo Diéguez - "Linear scaling DFT calculations for metals"
    Mike Towler - "Progress on stripes in manganites" [slides (gzipped PS)]
    Volker Heine - "First-order phase transitions under uniaxial stress"
    Mike Towler - "Botticelli's Dante: the drawings for the Divine Comedy" (last minute replacement) [slides (gzipped PS)]
  • July 18th:
    Chris Skylaris - "Optimization of generalized Wannier functions during total energy DFT calculations with the ONES program"
    Mike Towler - "The possibilities and practicalities of improved scaling algorithms in quantum Monte Carlo"
    Brent Walker - "First Na molecular dynamics results"
    Jon Matxain - "QMC calculations of ZnS clusters"
  • July 25th:
    Jonathan Yates - "How to include relativity in a normal Schrödinger code"
    Ryo Maezono - "Ab initio calculations and strongly correlated systems"
    Chris Pickard - "Software profiling"
  • August 1st:
    James Loudon - "Charge ordering in La1-xCaxMnO3"
    Greg McMullan - "Hartree: the new HPCF IBM-SP3 machine"
    Simone Chiesa - "Hello!" [slides (gzipped PS)]
    Mike Towler - "Wannier functions and the new CRYSTAL program"
  • August 8th:
    Roger Haydock - "Electronic states in disordered potentials"
    Phil Hasnip - "Dynamic duos - a study of SrTiO3"
    Peter Haynes - "Update on low band gap polymers"
  • August 15th:
    Mike Payne - "The finer points of ab initio molecular dynamics"
    Jonathan Yates - "57Fe chemical shifts - an unsolved problem"
    Mike Towler - "Ovid : the erotic poems" (last minute replacement) [slides (gzipped PS)]
  • August 22nd:
    John Trail - "Theory of chemicurrents"
    Fire Alarm!
  • August 29th:
    Volker Heine - "Can one do self-consistent simulations of transport effects such as the voltage drop and electromigration?"
    Yen Lee Loh - "Ghosts in the electron gas"
    Brent Walker - "The gOpenMol program"
    Chris Skylaris - "Calculations with non-orthogonal generalised Wannier functions"
  • September 26th:
    Simone Chiesa - "Polarization and localization in extended systems" [slides (gzipped PS)]
    Richard Needs - "Phenomenological description of high pressure phase diagrams"
    Ben Simons - "Adiabatic charge transport in carbon nanotubes"
  • October 3rd:
    Mike Towler [intro - slides (gzipped PS), QMC], Peter Haynes, Carla Molteni - "Introduction to Electronic Structure Research in TCM (for new students)"
    Emilio Artacho - "My research"
  • October 10th:
    Mike Towler - "Non-collinear spins in electronic structure theory" [slides (gzipped PS)]
    Ryo Maezono - "Quantum Monte Carlo study of solid sodium"
    Oswaldo Diéguez
    - "How to choose your partner"
  • October 17th:
    Sian Joyce - "NMR for beginners"
    Arash Mostofi - "Long-range interactions"
    Peter Haynes - "Runge-Kutta methods"
  • October 24th:
    Gábor Csányi - "The first DFT code with `plug & play' basis modules"
    Chris Skylaris - "The resolution of identity Hartree energy approximation for localized basis sets" [slides (gzipped PS)]
    Yen Lee Loh - "A little bit about tunnelling"
    Peter Haynes - "Finding neighbours"
  • October 31st:
    Chris Pickard - "First principles theory of the EPR g-tensor in solids"
    Igor Smolyarenko - "Hunting for dragons in Kondo-land, or the uses of particle-hole symmetry breaking" [slides (gzipped PS)]
    Mike Payne - "Bardeen's transfer Hamiltonian formalism (for tunnelling)"
  • November 7th:
    Peter Haynes - "Parallel 3D fast Fourier transforms and their application in O(N) electronic structure calculations" [slides (HTML/PS/PDF)]
    Gavin Brown - "How to make movies" [slides (gzipped PS)]
    Martin Vogt - "Causality and Kramers-Kronig relations"
  • November 14th:
    Arash Mostofi - "Plane wave DFT calculations on a real space grid" [slides (gzipped PS)]
    Angus Mackinnon - "Quantum gears"
    Simone Chiesa - "Path integrals and quantum Monte Carlo"
  • November 21st:
    Martin Vogt - "The GW approximation" [slides (HTML)]
    Oswaldo Diéguez - "Decay properties of the density matrix"
    Phil Hasnip - "Dynamic duos - hot simulations of SrTiO3"
  • November 28th:
    "What I am going to do for my PhD research"
    Neil Drummond - "QMC investigation into the legitimacy of the many-body wave function"
    Andrij Nevidomskyy - "Ab initio calculation of hyperfine constants using the PAW method"
    Rachel Strong - "My PhD research"
    Richard Clarke - "Some weird stuff"
    followed by General Discussion.
  • December 5th:
    Xavier Blase - "Growth mechanisms and properties of nanotubes, doped fullerenes and clathrates"

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