Electronic Structure Discussion Group (Old Website)


Since October 2008, ESDG talks have been listed on the talks.cam website.

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. ESDG meetings are intended to promote the exchange of ideas between scientists who develop or use techniques such as density functional theory or quantum Monte Carlo simulation. Suitable subjects for discussion at ESDG meetings 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.

In the diary below, the names of speakers giving 20- and 40-minute talks are shown in green and red, respectively.



DIARY (April 2001 to July 2008)


2008

  • 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"


2007

  • 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"


2006

No ESDG meetings were held in 2006.



2005
  • 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"


2004
  • 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"


2003
  • 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)]


2002
  • 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"


2001
  • 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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