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# 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. Since its inception in 2001 by Mike Towler, over 250 meetings of the group have been held.

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 Joseph Nelson. Please contact him if you wish to volunteer for a talk, or if you have any questions or comments.

In the diary below, the names of speakers giving 40- and 20-minute talks are shown in red and green, respectively. ESDG meetings are on Wednesdays at 11:00am in the TCM Seminar room, top floor of the Mott Building, in the Cavendish Laboratory. See the getting here page for a map.

## Upcoming meetings

- 15 March Konstantinos Konstantinou (Chemistry) Atomistic modelling of excited states and luminescence in sodium silicate glass

## 2017

- 18 January Roberta Pigliapochi (Chemistry) Combined first principles and experimental NMR of paramagnetic materials - application to LiTi(x)Mn(2-x)O4 cathode material
- 23 February Stefano Baroni (SISSA) Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

## 2016

- January 13 Tim Zuehlsdorff (TCM) Computing solvent effects on electronic excitations with linear-scaling TDDFT Edward Tait (TCM) Investigating Defective Anatase Surfaces Using Linear Scaling Density Functional Theory
- January 27 Edgar Engel (TCM) Ice surfaces – Surface energies and proton-ordering Joseph Prentice (TCM) Improving anharmonic vibrational calculations from first principles
- February 3 Rob Baldock (TCM) Nested sampling with Hamiltonian Monte Carlo Livia Bartók-Pártay (Chemistry) High-throughput calculation of phase diagrams with nested sampling
- February 10 Bartomeu Monserrat (TCM, Rutgers) Many-body effects on electron-phonon coupling
- February 24 Robert Paton (Oxford) Computational Designs for Homogeneous Catalysts for Chemo-, Regio- and Stereoselectivity
- March 9 Danny Cole (TCM) Electronic Structure Aided Drug Discovery Thomas Whitehead (TCM) The ν Jastrow factor [slides] Saki Shinoda (Part II) Incorporating prior information into global search for improved structure prediction
- April 6 Pablo Lopez-Rios (TCM) Control variate method for vibrational corrections in DFT Jonathan Lloyd-Williams (TCM) Thermal expansion of graphene beyond the quasiharmonic approximation [slides]
- April 27 Yannick Gillet (Université catholique de Louvain) First-Principles Study of Frequency-Dependent Resonant Raman Scattering
- May 11 Sinisa Vukovic (TCM) Applied CAMD in Development of Adsorbents for Extraction of Uranium from Seawater
- May 25 Paulo Medeiros (TCM) Encapsulation of 1D crystals inside carbon nanotubes
- July 6 Georgios Tritsaris Two theoretical approaches to nanostructured interfaces
- 5 October Joseph Nelson (TCM) A short introduction to the ESDG [slides] Carla Verdi (Oxford) Fröhlich electron-phonon coupling from first principles: theory and applications
- 19 October Fabiano Corsetti (Imperial) Doping-dependent screening of adatoms in graphene from first-principles multiscale simulations
- 9 November Hisao Nakamura (AIST, Japan) First-principles non-equilibrium transport simulation to nano-electronics devices: Topological super-lattice PCM and HfOx ReRAM cells
- 30 November Sam Azadi (Imperial) Nature of the Metalization Transition in Solid Hydrogen
- 7 December Edgar Engel (TCM) From zeolite nets to (meta-) stable ice structures: a theoretical study Joseph Prentice (TCM) First-principles anharmonic calculations and the dynamic Jahn-Teller effect
- 14 December Prof. Cheol-Hwan Park (Seoul National University) Spin-orbit coupling, photoemission and light absorption from first-principles calculations

## 2015

- January 14 Edgar Engel (TCM) Electron-phonon coupling and the vibrational averaging over proton-orderings in ice Gabriella Graziano (Cambridge Graphene Centre) The role of van der Waals interactions and nuclear quantum effects in soft layered materials
- January 28 Martin Mayo (TCM) Ab initio study of phosphorus anode for lithium and sodium-ion batteries José María Escartín Esteban (TCM) Towards time-dependent current density functional theory in real time
- February 11 Corentin Morice (TCM) Emergent phenomena in the BiS2 family of superconductors from first principles Robert Baldock (TCM) Classical statistical mechanics with nested sampling
- February 25 Joseph Prentice (TCM) Anharmonic vibrations and the neutral vacancy in diamond and silicon Joseph Nelson (TCM) Superconductivity in high-pressure phases of hydrogen sulfides
- March 11 Edward Tait (TCM) Linear scaling DFT for the investigation of defective oxide nanomaterials Tim Zuehlsdorff (TCM) Computing optical properties of large systems: linear-scaling time-dependent density functional theory (LS-TDDFT) in ONETEP
- March 18 Thomas Whitehead (TCM) Pseudopotentials for a dipolar ultracold atomic gas [slides] Marina Filip (Oxford) Electronic structure and computational design of hybrid lead-iodide perovskites
- April 08 Nicholas Worth (TCM) Xenon oxides under pressure Shane Lawrence (Cambridge) Quantum methods in bioluminescence imaging and analysis
- April 22 Yutian Wu (TCM) Time-dependent density functional theory: past and future Darren Valentine (Chem) First-principles investigation into surfaces of lithium-ion battery silicon anodes Tim Green (Oxford) Prediction of NMR J-coupling in condensed matter
- May 06 David Turban (TCM) Singlet fission in pentacene dimers Pablo Lopez Rios (TCM) Correcting the heavy-tailed local energy distribution in QMC
- May 20 Georg Schusteritsch (UCL) Interfacial materials and interface structure prediction: an ab initio random structure searching approach
- June 03 Miguel Martinez-Canales (Edinburgh) Dirac cones in two-dimensional borane?
- June 16 Martin Uhrin (EPFL) Materials beyond the periodic table: a high-throughput structure prediction study
- June 17 Jonathan Lloyd-Williams (TCM) Real space calculation of response functions using non-diagonal supercells [slides] Johannes Lischner (Imperial) Understanding interacting many-particle systems: accurate theories for liquids and electronic excitations in solids
- July 01 Nicholas Blunt (Chemistry) Excited-state calculations in FCIQMC Nick Hine (Warwick) Excited state calculations and theoretical spectroscopy of complex nanomaterials using Linear-Scaling Density Functional Theory
- July 22 Greg Benesh (Baylor University) Physics Without Borders
- November 4 Gabriel Constantinescu (TCM) Multi-purpose Black-Phosphorus/hBN heterostructures
- November 11 Max Veit (Engineering) Machine learning potentials for molecular liquids
- November 25 Joseph Nelson (TCM) High pressure structure searching: calcium oxides under mantle conditions Samuel Smith (TCM) The generation of free charges in efficient organic solar cells
- December 2 Dr Aron Cohen (Chemistry) The exact functional of density functional theory

## 2014

- January 22 Gareth Conduit (TCM) Pseudopotentials reach for the stars [slides] 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 Jian Wang (Huzhou University) The 2-particle density matrix and the exchange-correlation holes
- February 12 Wojciech Szlachta (Eng) GAP potential for tungsten [slides] Pablo Lopez Rios (TCM) Slicing a system for optimization in QMC [slides] Patrick Beldon (Materials) Unusually close pi-pi stacking in copper-chrysazin [slides]
- February 26 Shane Lawrence (Earth Sciences) The method of entropy calculations for biochemical bonds Greg Lever (TCM) Towards first-principles biomimetic catalyst design
- March 12 Mike Towler (TCM) Quantum Monte Carlo at the research frontier: useful calculations for big, complicated systems [slides] Hannah Williams (Cavendish) A review of global search techniques for structure prediction of materials Aleksandar Sklyarov (Cavendish) Linear-scaling density functional theory
- March 19 Tom Poole (Imperial) Algorithmic differentiation of diffusion Monte Carlo James Prankerd-Smith (Cavendish) Talk
- May 14 Martin Dove (Queen Mary University) Exotic physical properties of matter studied by simulation Martin Mayo (TCM) Short range order in liquid metals Gleb Shiroki (Cavendish) Core loss spectroscopy of graphene oxide
- May 28 Gareth Conduit (TCM) Pseudoψence
- June 11 David Bowler (UCL) Molecular dynamics with linear scaling density functional theory: the CONQUEST code Antonio Lombardo (Cambridge Graphene Centre) Graphene electronics and optoelectronics [slides]
- October 08 Mike Towler (TCM) Molecular excited states and QMC Robbie Bennett (Materials) Comparing site occupancy calculations with experimental observations
- October 22 Cedric Weber (Kings College London) Quantum many body effects in transition metal molecules? Bartomeu Monserrat-Sanchez (TCM) Thermal effects in NMR
- November 05 Valerie Vaissier (Imperial College London) 2D molecular self assembly - quantifying electrostatic interactions in monolayers of charged molecules with CDFT Jian-Hao Li (TCM) Tracing potential energy surfaces of electronic excitations via their transition origins: application to oxirane
- November 12 Jonathan Lloyd-Williams (TCM) Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures Robbie Bennett Comparing site occupancy calculations with experimental observations
- November 19 Jawad Al-Saei (Imperial College London) Theory and simulation of electronic and optical properties of thin film BaxSr1-xTiO3 Dan Jones Noncollinear magnetism and spin-orbit coupling
- December 03 James Shepherd (Rice University) Making quantum chemistry work for metals Gabriel Constantinescu (TCM) Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures

## 2013

- January 30Gabor Csanyi (Engineering)Machine learning for predictive condensed-phase 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 Monserrat-Sanchez (TCM)Anharmonicity in periodic systems
- May 15Filippo Spiga (HPCS, Cambridge)GPU-accelerated Quantum ESPRESSO: between performance, correctness and sustainability
- May 22Bartomeu Monserrat-Sanchez (TCM)Anharmonic phonon properties: electron-phonon coupling and stressMartin Uhrin (UCL)Exploring the binary Lennard-Jones system with high throughput structure prediction and speeding up time to ground state
- June 05Bartomeu Monserrat-Sanchez (TCM)White dwarf cooling: electron-phonon coupling and the metallization of solid heliumTim Zuehlsdorff (Imperial College)Linear-scaling time-dependent density-functional theory in the linear-response 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 Lloyd-Williams (TCM) The search for the optimal supercellDominik Jochym (Rutherford Appleton Lab)Forces for electronic excited states: An implementation of TD-DFT 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 light-harvesting 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 density-matrix renormalization group
- November 13Alan Nichol (Eng) Intra- and intermolecular potential energy surfaces derived from ab initio data by machine learningNiccolo Corsini (Imperial)Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation
- November 27Pascal Bugnion (TCM)Pseudopotentials in cold atomsRob Bell (TCM)Momentum-resonant tunnelling in carbon nanotube networks
- December 04Letif Mones (Eng)A new extension of QM/MM methods: the adaptive buffered-force 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: Wigner-Moyal 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 linear-scaling DFT+UJacqui ColeMaterials discovery: the systematic prediction of new classes of organic non-linear 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 mean-field theory applied to linear scaling density functional theory
- May 23Greg Lever (TCM)Enzyme catalysis from linear-scaling 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 Bartok-PartayGaussian 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 mean-square amplitudes in dielectric pentachloronitrobenzeneAnthony Phillips (Structure & Dynamics)Guest desorption and rearrangement in a metal-cyanide 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 Little-Parks 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 mean-square 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)First-principles 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)Pressure-induced metallisation / superconductivity of hydrogen-dominant 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)Non-Hamiltonian 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_(1-x) glasses through first-principles 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 Fe-C SystemWojciech Szlachta (TCM)Gaussian Approximation Potential for Metals
- October 13Graeme Watson (School of Chemistry, Trinity College Dublin)Modelling Cu(I) based p-type 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 linear-scaling DFT: Differential geometry meets electronic structure theory
- December 01Fedor Naumkin (Univ. of Ontario Institute of Technology)Trapping, linking and encapsulating molecules in metal-based complexes and cluster cages. Louis Lee (TCM)Molecular Doping of Graphene

## 2009

- January 14Mike Payne (TCM)Coming soon to the HPCS...Norbert Nemec (TCM)All-electron quantum Monte Carlo using Slater-type 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)ONETEP-PBSA: Application to G-quadruplex DNA stabilityAndrew Morris (TCM)BEC-BCS crossover in ultracold atoms using quantum Monte Carlo (2 years later...)
- April 22Marialore Sulpizi (CUC3)Surface acidity from first principles: the water-quartz interfaceNeil Drummond (TCM)Quasiparticle effective mass of the two-dimensional homogeneous electron gas
- May 20Mark Robinson (TCM)First-principles study of a quasicrystalline molecular materialAlbert Bartok-Partay (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 coarse-grained 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)Self-consistent treatment of local correlation effects in magnetic nanostructures with ONETEP
- December 02Gareth Griffiths (TCM)Post-Cotunnite phase of TeO2Mikhail Kibalchenko (TCM)First-principles NMR study for Ge-O-Ge angle in vitreous GeO2Norbert Nemec (TCM)Error cancellation in atomisation and chemical-reaction energies

## 2008

- June 18Dr. Jonathan Yates (TCM)Atomic espionage: J-resolved NMR spectroscopy
- July 16Michael Moseler (Fraunhofer-Institut 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 electron-phonon coupling in doped single- and bi-layer graphene
- October 22Danny Cole (TCM)What I did on my summer holidays: graphene-based 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)Band-resolved 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 linear-scaling 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