Electronic structure discussions
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. We have expanded this group in 2020 to include many members from outside Cambridge, as we are now a virtual lecture series!
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 currently organized by Angela Harper (TCM) and Dr. Chuck Witt (Materials). Please contact them if you wish to volunteer for a talk, or if you have any questions or comments.
Each ESDG talk will last approximately 30 minutes. The talk will be research based, typically an overview of a recent or current project. It is encouraged that some emphasis is placed on current difficulties and future directions. The final slide should present ongoing tasks and open questions in order to stimulate discussion.
The schedule, along with previous talks, can be found below.
ESDG meetings are typically on Wednesdays at 11:30am virtually on Zoom and the Zoom details will be emailed to the mailing list in advance. To join the mailing list, contact the organisers.
ESDG Talk Schedule and Archive
Research talk  Journal talk  Date 
Michaelmas 2018  

Bartomeu Monserrat  Nick Woods  3 October 
Gareth Conduit 
Matt Evans  10 October 
Can Kocer  Joseph Nelson  17 October 
Pere Alemany  Mark Johnson  24 October 
Pavao Santak  Karolina Milowska  31 October 
Fabiana Da Pieve  Angela Harper  7 November 
Stephanie Mack    16 November 
Antonis Alvertis  Michael Hutcheon  21 November 
Danny Bennett  Alice Shipley  28 November 
Lent 2019  
Gareth Cornish    23 January 
Andrew Fowler    30 January 
Joseph Prentice    6 Febuary 
Mike Entwistle    13 Febuary 
Bo Peng    20 Febuary 
Eszter Szekely    27 Febuary 
Events Archive
2014
 January 22   4th March Gareth Conduit (TCM) Pseudopotentials reach for the stars [slides]   4th March Mike Payne (TCM) Electronic structure and impact [slides] (Note: 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 05   4th March Jian Wang (Huzhou University) The 2particle density matrix and the exchangecorrelation holes
 February 12   4th March Wojciech Szlachta (Eng) GAP potential for tungsten [slides]   4th March Pablo Lopez Rios (TCM) Slicing a system for optimization in QMC [slides]   4th March Patrick Beldon (Materials) Unusually close pipi stacking in copperchrysazin [slides]
 February 26   4th March Shane Lawrence (Earth Sciences) The method of entropy calculations for biochemical bonds   4th March Greg Lever (TCM) Towards firstprinciples biomimetic catalyst design
 March 12   4th March Mike Towler (TCM) Quantum Monte Carlo at the research frontier: useful calculations for big, complicated systems [slides]   4th March Hannah Williams (Cavendish) A review of global search techniques for structure prediction of materials   4th March Aleksandar Sklyarov (Cavendish) Linearscaling density functional theory
 March 19   4th March Tom Poole (Imperial) Algorithmic differentiation of diffusion Monte Carlo   4th March James PrankerdSmith (Cavendish) Talk
 May 14   4th March Martin Dove (Queen Mary University) Exotic physical properties of matter studied by simulation   4th March Martin Mayo (TCM) Short range order in liquid metals   4th March Gleb Shiroki (Cavendish) Core loss spectroscopy of graphene oxide
 May 28   4th March Gareth Conduit (TCM) Pseudoψence
 June 11   4th March David Bowler (UCL) Molecular dynamics with linear scaling density functional theory: the CONQUEST code   4th March Antonio Lombardo (Cambridge Graphene Centre) Graphene electronics and optoelectronics [slides]

2013
 January 30Gabor Csanyi (Engineering)Machine learning for predictive condensedphase quantum chemistry: clusters, ice and liquid water
 February 13Robert BellCharge transfer in carbon nanotubes?Michael Moeckel (Chem)Nonequilibrium dynamics in the Hubbard model
 February 27Robert Bell (TCM)How can energies be aligned in ab initio electronic transport calculations?
 March 13Bartomeu MonserratSanchez (TCM)Anharmonicity in periodic systems
 May 15Filippo Spiga (HPCS, Cambridge)GPUaccelerated Quantum ESPRESSO: between performance, correctness and sustainability
 May 22Bartomeu MonserratSanchez (TCM)Anharmonic phonon properties: electronphonon coupling and stressMartin Uhrin (UCL)Exploring the binary LennardJones system with high throughput structure prediction and speeding up time to ground state
 June 05Bartomeu MonserratSanchez (TCM)White dwarf cooling: electronphonon coupling and the metallization of solid heliumTim Zuehlsdorff (Imperial College)Linearscaling timedependent densityfunctional theory in the linearresponse formalism: An implementation in the ONETEP code
 June 26Andrew M. Rappe (University of Pennsylvania)The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting
 July 10Robert Baldock (TCM)Nested sampling for bulk systems
 October 02Jonathan LloydWilliams (TCM) The search for the optimal supercellDominik Jochym (Rutherford Appleton Lab)Forces for electronic excited states: An implementation of TDDFT in CASTEP
 October 16Edgar Engel (TCM)The molecular vacancy in hexagonal ice from a random structure searching point of viewEdward Smith (Imperial College)Linking the continuous and the discrete  coupling molecular dynamics to continuum fluid mechanics
 October 30Danny Cole (Yale)Towards ab initio optical spectroscopy of a bacterial lightharvesting complexGeorge Booth (Chemistry, Cambridge)Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit
 November 12Kieron Burke (University of California, Irvine)Failures of density functional theory for strongly correlated systems using densitymatrix renormalization group
 November 13Alan Nichol (Eng) Intra and intermolecular potential energy surfaces derived from ab initio data by machine learningNiccolo Corsini (Imperial)Pressureinduced structural transformations in nanomaterials: a linearscaling DFT investigation
 November 27Pascal Bugnion (TCM)Pseudopotentials in cold atomsRob Bell (TCM)Momentumresonant tunnelling in carbon nanotube networks
 December 04Letif Mones (Eng)A new extension of QM/MM methods: the adaptive bufferedforce QM/MM method
2012
 January 18Mike Towler (TCM)Perfect parallel scaling for quantum Monte Carlo on hundreds of thousands of coresShane Lawrence (Earth Sciences)Absorption energy decay rates show peptide phosphate bonding structures
 February 01Basil Hiley (Birkbeck College)Weak Measurements: WignerMoyal and Bohm in a New Light?
 February 15Mike TowlerA brief discussion about weak measurementsGareth ConduitCold atoms in a spinJames Shepherd (CUC3)Convergence of wave function expansions using a plane wave basis: from the homogeneous electron gas to the solid state
 February 29Daniel Cole (TCM)Ligand discrimination in myoglobin from linearscaling DFT+UJacqui ColeMaterials discovery: the systematic prediction of new classes of organic nonlinear optical materials
 March 14Letif Mones (Engineering)General vs. geometrical reaction coordinates on QM and QM/MM surfacesMatthew Lyle (TCM)New bulk phases of alumina from random searchesMike Gillan (University College, London)Water clusters, ice and liquid: Improving ab initio energetics
 April 17Mike Payne (TCM Group)The end of simulation?
 May 09Pascal Bugnion (TCM)Diffusion Monte Carlo, nodal surfaces and pairing functionsCedric Weber (TCM)Dynamical meanfield theory applied to linear scaling density functional theory
 May 23Greg Lever (TCM)Enzyme catalysis from linearscaling DFT: application to chorismate mutaseJames Kermode (KCL)Multiscale simulation of brittle fracture in oxides and semiconductors
 May 30Camille Aron (Rutgers)Strongly correlated electrons driven by an electric fieldAlbert BartokPartayGaussian Approximation Potentials at work: from silicon to water
 October 24Mike Payne (TCM Group)The challenge of nanotechnologyGareth Conduit (TCM Group)Cold atoms unspun
 November 07Alston Misquitta (Queen Mary)Van der waals interactions in acenes and C60Michiel Sprik (Chemistry)Redox active species in liquid water compared to charged defects in solid oxides
 November 21Mike Towler (TCM Group)Some ideas about QMC and molecular dynamicsThomas Stecher (Engineering)Bayesian reconstruction of free energy profiles from umbrella samples
 December 05Pascal Bugnion (TCM Group)Quantum chemistry and cold atoms: insights into magnetismPablo Lopez Rios (TCM Group)Orbital dependent backflow transformations
2011
 January 19Robert Lee (TCM)Oddities of QMC with the 1D electron gasGareth Griffiths (TCM)The crystal structure of ammonia dihydrate IIPriyanka Seth (TCM)Quantum Monte Carlo study of the first row atoms & ions.
 February 02James Shepherd (CUC3)A Full Configuration Interaction Quantum Monte Carlo Study of the Uniform Electron GasMikhail Kibalchenko (TCM)Structural composition of GeSe_2 and GeSe_4 glasses
 February 16Jacqui Cole (Structure and Dynamics)Distinction of disorder, classical and quantum vibrational contributions to atomic meansquare amplitudes in dielectric pentachloronitrobenzeneAnthony Phillips (Structure & Dynamics)Guest desorption and rearrangement in a metalcyanide framework
 March 02Andrew Morris (UCL, UK)Materials Design using Ab Initio Random Structure Searching
 March 16G.J. Conduit (Weizmann Institute of Science)An ab initio study of the LittleParks effectD.J. Cole (TCM)Free Energy Calculations with ONETEP: the pKa of phenol
 May 11Cedric Weber (TCM)Computational Studies of Realistic Multiband Models of the Copper OxidesDr Shane Lawrence (Earth Sciences)The equilibrium of energy levels in phosphorous linkages
 May 25Jacqui Cole (Structure and Dynamics)Distinction of disorder, classical and quantum vibrational contributions to atomic meansquare amplitudes in dielectric pentachloronitrobenzene
 June 08Alston Misquitta (TCM)Title to be confirmed
2010
 January 13Emilio Artacho (Earth Sciences)Textures of the polarisation field in ferroelectric nanowiresMike Towler (TCM)Exchange, antisymmetry, and Pauli repulsion
 January 27Mike Payne (TCM)Open Innovation  the future of scientific software engineering?Neil Drummond (TCM)Firstprinciples study of a positron immersed in an electron gas
 February 10Hatem Helal (TCM)Multigrid method for density functional theoryMike Towler (TCM)Dynamical relaxation to quantum equilibrium
 February 24Gabor Csanyi (Engineering)Matching models across length scalesAlston Misquitta (TCM)Anomalous dispersion interactions between semiconducting wires
 March 10Martin Korth (TCM)DFT trial wave functions for molecular QMC calculationsDanny Cole (TCM)Protein binding affinities from first principles
 April 21Duck Young Kim (TCM)Pressureinduced metallisation / superconductivity of hydrogendominant materialsAndrew Morris (UCL)Optimising stoichiometries using ab initio random structure searching
 May 05Mark Robinson (TCM)Dynamical effects in ab initio NMR calculationsRoger Haydock (TCM / Oregon)NonHamiltonian quantum mechanics: some simple ideasAli Alavi (CUC3)QMC in Slater determinant space
 May 19Anthony Phillips (TCM/SMF)DFT mapping of the reaction cavity in photolinkage isomerism complexesLydia Nemec (TCM / Regensburg)Lattice dynamics of mercury (II) iodide
 June 02Mikhail Kibalchenko (TCM)Structural assignments of NMR chemical shifts in Ge_xSe_(1x) glasses through firstprinciples calculations for GeSe_2, Ge_4Se_9, and GeSe crystalsPablo Lopez Rios (TCM)VMC sampling efficiency
 June 16Mikhail Kibalchenko (TCM)Distinguishing weak hydrogen bonding with NMRRobert Lee (TCM)Statistical errors and application to QMC
 October 06Gihan Weerasinghe (TCM)High Pressure Random Structure Searching on the FeC SystemWojciech Szlachta (TCM)Gaussian Approximation Potential for Metals
 October 13Graeme Watson (School of Chemistry, Trinity College Dublin)Modelling Cu(I) based ptype semiconducting oxides
 October 20William Belfield (TCM)Modelling conformational changes of proteinsShane Lawrence (Earth Sciences)The ionic states of combinatorial phosphorous
 November 03Chris Pickard (UCL)Random search  lessons from model potentialsRichard Needs (TCM)The electride story continued
 November 17Csilla Varnai (Engineering)Adaptive QM/MM simulations for reactions in solutionDavid O'Regan (TCM)Accelerating linearscaling DFT: Differential geometry meets electronic structure theory
 December 01Fedor Naumkin (Univ. of Ontario Institute of Technology)Trapping, linking and encapsulating molecules in metalbased complexes and cluster cages. Louis Lee (TCM)Molecular Doping of Graphene
2009
 January 14Mike Payne (TCM)Coming soon to the HPCS...Norbert Nemec (TCM)Allelectron quantum Monte Carlo using Slatertype orbitals
 January 28Alston Misquitta (TCM)Intermolecular interactions using perturbation theory
 February 11Emilio Artacho (Earth Sciences)Liquid argon from first principles, a suicidal choice of projectFelipe Cervantes Sodi (Engineering)Dynamics of solid catalytic particles during carbon nanotube growth
 February 18Phil Hasnip (York)Accelerating large DFT calculations using auxiliary density functionals
 February 25Gabor Csanyi (Engineering)A Gaussian approximation potential for metalsGareth Conduit (TCM)Quantum critical itinerant ferromagnetism
 March 11Danny Cole (TCM)ONETEPPBSA: Application to Gquadruplex DNA stabilityAndrew Morris (TCM)BECBCS crossover in ultracold atoms using quantum Monte Carlo (2 years later...)
 April 22Marialore Sulpizi (CUC3)Surface acidity from first principles: the waterquartz interfaceNeil Drummond (TCM)Quasiparticle effective mass of the twodimensional homogeneous electron gas
 May 20Mark Robinson (TCM)Firstprinciples study of a quasicrystalline molecular materialAlbert BartokPartay (TCM)Bridging the gap: Gaussian Approximation Potential
 June 03Ali Alavi (CUC3)Game of Life in Slater determinant spaceNick Hine (TCM)Bulk diffusion in alumina: solving the corundum conundrum
 June 17Bohshiang Jong (TCM)Localisation tensorNorbert Nemec (TCM)Diffusion Monte Carlo: exponentially inefficient for large systems?
 October 07Martin Dove (Earth Sciences)Understanding anomalous thermal expansion and negative thermal expansionPablo Lopez Rios (TCM)A general backflow transformation
 October 21William Belfield (TCM)Modelling proteins using coarsegrained techniquesRoger Haydock (TCM / Oregon)Some ideas for calculating phase diagrams for interacting electronsRobert Lee (TCM)QMC and the 1D electron gas
 November 04Edmund Kunji (MRC Mitochondrial Biology Unit)The transport mechanism of mitochondrial carriers based on an analysis of symmetryRichard Needs (TCM)More random results from structure searching
 November 18Priyanka Seth (TCM)QMC studies of first row atoms and ionsCsilla Varnai (Engineering)An adaptive QM/MM molecular dynamics scheme for reactions in solutionDavid O'Regan (TCM)Selfconsistent treatment of local correlation effects in magnetic nanostructures with ONETEP
 December 02Gareth Griffiths (TCM)PostCotunnite phase of TeO2Mikhail Kibalchenko (TCM)Firstprinciples NMR study for GeOGe angle in vitreous GeO2Norbert Nemec (TCM)Error cancellation in atomisation and chemicalreaction energies
2008
 June 18Dr. Jonathan Yates (TCM)Atomic espionage: Jresolved NMR spectroscopy
 July 16Michael Moseler (FraunhoferInstitut fuer Werkstoffmechanik)Modeling the oxidation of supported clusters in nanocatalysis and nanotribology by density functional theory
 October 08Hatem Helal (TCM)Minimal parameter implicit solvent model for electronic structure calculationsGraham Spink (TCM)A QMC study of the homogeneous electron gasStefano Piscanec (Engineering)Phonon renormalisation and electronphonon coupling in doped single and bilayer graphene
 October 22Danny Cole (TCM)What I did on my summer holidays: graphenebased solution gate FETs as pH sensorsRobert Lee (TCM)QMC calculations on biexcitons in bilayer systemsMark Robinson (TCM)Determining the atomic structure of an amyloid fibril
 November 05Shyong Chen (TCM)Bandresolved analysis of linear and nonlinear optical propertiesPablo Lopez Rios (TCM)A general Jastrow factor
 November 19Gianluca Savini (University of Sussex)Bending modes, elastic constants and mechanical stability of graphitic systemsCsilla Varnai (Engineering)An adaptive QM/MM molecular dynamics scheme for reactions in solutionsDavid O'Regan (TCM)O(N) DFT+U with ONETEP  Towards a linearscaling ab initio treatment of local correlation effectsMikhail Kibalchenko (TCM)Currents in carbon nanotubes
 December 03Jose Soler (Universidad Autonoma, Madrid)Efficient factorisation of the nonlocal van der Waals density functionalAnthony Phillips (SMF)DFT exploration of photoinduced linkage isomersMikhail Kibalchenko (TCM)Empirical pseudopotentials?
 December 10Matthew Foulkes (Imperial College)Point defects in aluminaVincent Sacksteder (Asia Pacific Center for Theoretical Physics)Linear scaling algorithms: applicability, accuracy and scalable implementation