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Electronic Structure Discussion Group

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ESDG meetings are usually held every Wednesday during term time at 11.30am in the TCM Seminar Room in the Cavendish Laboratory. Everyone interested in electronic structure calculation (density functional theory, quantum Monte Carlo, quantum chemistry, etc.) is welcome to attend.

If you would like to be added to the ESDG mailing list or you would like to give a talk then please contact Angela Harper (“afh41”, followed by ”@”, followed by “cam.ac.uk”), or Danny Bennett (“db729” and similar).

The ESDG maintains a website at http://www.tcm.phy.cam.ac.uk/events/esdg.html. Older ESDG talks can be found at http://www.tcm.phy.cam.ac.uk/~mdt26/esdg.html.

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If you have a question about this list, please contact: Dr. Mike Towler; Joseph Nelson; Nick Woods; Angela Harper; db729. If you have a question about a specific talk, click on that talk to find its organiser.

0 upcoming talks and 255 talks in the archive.

Exchange-diffusion Monte Carlo

UserMichael Hutcheon.

HouseMott Seminar Room, Cavendish Laboratory.

ClockWednesday 23 October 2019, 11:30-12:30

Amorphous Al2O3 from Atomic Layer Deposition

UserAngela Harper, University of Cambridge.

HouseMott Seminar Room, Cavendish Laboratory.

ClockWednesday 09 October 2019, 11:30-12:30

Towards automated self-correction of approximate DFT using first-principles Hubbard U and Hund's J parameters

UserDavid O’Regan, School of Physics, CRANN and AMBER, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockFriday 06 September 2019, 14:15-15:15

Quantum Machine Learning in Chemical Space

UserFelix Faber, University of Basel .

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 15 May 2019, 11:30-12:30

Exact exchange-correlation kernels for optical spectra

UserMike Entwistle, University of York.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 February 2019, 12:00-12:30

Emergence of topological phases in lithium under pressure

UserStephanie Mack, University of California, Berkeley.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockFriday 16 November 2018, 11:30-12:30

Crystal structure prediction for low cost battery anodes

UserAngela Harper (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 07 November 2018, 11:30-12:30

Superconducting DFT

UserSpeaker to be confirmed.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 17 October 2018, 11:30-12:30

Wibbles and wobbles of the Coulomb crystal

UserGareth Conduit (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 October 2018, 11:30-12:30

BEEF: Bayesian Error Estimate Functionals

UserMatthew Evans (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 October 2018, 11:30-12:30

Lieb's "Density Functionals for Coulomb Systems"

UserNick Woods (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 October 2018, 11:30-12:30

The role of spin-orbit coupling in superconducting In5Bi3

UserBartomeu Monserrat (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 October 2018, 11:30-12:30

Electron doping of samarium nickelate from first principles

UserMichele Kotiuga (Rutgers University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockTuesday 22 August 2017, 14:15-15:15

Atomistic modelling of excited states and luminescence in sodium silicate glass

UserDr Konstantinos Konstantinou, Department of Chemistry, University of Cambridge.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 15 March 2017, 11:00-12:00

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

UserProf. Stefano Baroni (Scuola Internazionale Superiore di Studi Avanzati).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockThursday 23 February 2017, 11:30-12:30

Spin-orbit coupling, photoemission and light absorption from first-principles calculations

UserCheol-Hwan Park (Seoul National University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 December 2016, 11:00-12:00

From zeolite nets to (meta-) stable ice structures: a theoretical study

UserEdgar Engel (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 07 December 2016, 11:30-12:00

Nature of the Metalization Transition in Solid Hydrogen

UserSam Azadi (Imperial College London).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 30 November 2016, 11:00-12:00

First-principles non-equilibrium transport simulation to nano-electronics devices: Topological super-lattice PCM and HfOx ReRAM cells

UserHisao Nakamura (National Institute of Advanced Industrial Science and Technology).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 09 November 2016, 11:00-12:00

Encapsulation of 1D crystals inside carbon nanotubes

UserDr Paulo V C Medeiros (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 May 2016, 11:00-11:45

Applied CAMD in Development of Adsorbents for Extraction of Uranium from Seawater

UserSinisa Vukovic ( University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 May 2016, 11:00-12:00

Thermal expansion of graphene beyond the quasiharmonic approximation

UserJonathan Lloyd-Williams (TCM, Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 06 April 2016, 11:40-12:00

Control variate method for vibrational corrections in DFT

UserPablo Lopez Rios (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 06 April 2016, 11:00-11:40

The v Jastrow factor

UserThomas Whitehead (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 09 March 2016, 11:40-12:00

Electronic Structure Aided Drug Discovery

UserDaniel Cole (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 09 March 2016, 11:00-11:40

Many-body effects on electron-phonon coupling

UserBartomeu Monserrat (TCM, University of Cambridge and Rutgers University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 February 2016, 11:00-12:00

High-throughput calculation of phase diagrams with nested sampling

UserLivia Bartók-Pártay (Department of Chemistry, University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 February 2016, 11:30-12:00

Nested sampling with Hamiltonian Monte Carlo

UserRobert Baldock (University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 February 2016, 11:00-11:30

Ice surfaces – Surface energies and proton-ordering

UserEdgar Engel (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 27 January 2016, 11:00-11:40

The exact functional of density functional theory

UserDr Aron Cohen, Department of Chemistry, University of Cambridge.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 December 2015, 11:00-12:00

High pressure structure searching: calcium oxides under mantle conditions

UserJoseph Nelson (TCM Group, University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 November 2015, 11:40-12:00

The generation of free charges in efficient organic solar cells

UserSamuel Smith (TCM Group, University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 November 2015, 11:00-11:40

Multi-purpose Black-Phosphorus/hBN heterostructures

UserGabriel Constantinescu, TCM Group, Cambridge.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 04 November 2015, 11:00-11:30

Physics Without Borders

UserGreg Benesh (Baylor University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 July 2015, 11:00-12:00

Excited-state calculations in FCIQMC

UserNicholas Blunt (Chemistry).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 01 July 2015, 11:40-12:00

Dirac cones in two-dimensional borane?

UserMiguel Martinez-Canales (Edinburgh).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 June 2015, 11:00-12:00

Singlet fission in pentacene dimers

UserDavid Turban (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 06 May 2015, 11:40-12:00

Prediction of NMR J-coupling in condensed matter

UserTim Green (Oxford).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 April 2015, 11:00-11:40

Xenon oxides under pressure

UserNicholas Worth, TCM Group, Cavendish Laboratory.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 08 April 2015, 11:40-12:00

Quantum methods in bioluminescence imaging and analysis

UserShane Lawrence, University of Cambridge.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 08 April 2015, 11:00-11:40

Pseudopotentials for a dipolar ultracold atomic gas

UserThomas Whitehead (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 18 March 2015, 11:40-12:00

Superconductivity in high-pressure phases of hydrogen sulfides

UserJoseph Nelson (TCM Group, University of Cambridge).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 February 2015, 11:00-11:40

Classical statistical mechanics with nested sampling

UserRobert Baldock (TCM) .

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 February 2015, 11:00-11:40

Towards time-dependent current density functional theory in real time

UserJosé María Escartín Esteban (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 28 January 2015, 11:00-11:40

The role of van der Waals interactions and nuclear quantum effects in soft layered materials

UserGabriella Graziano (Cambridge Graphene Centre).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 January 2015, 11:00-11:40

Making quantum chemistry work for metals

UserJames Shepherd (Rice University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 December 2014, 11:00-11:40

Noncollinear magnetism and spin-orbit coupling

UserDan Jones (Oxford/TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 November 2014, 11:40-12:00

Theory and simulation of electronic and optical properties of thin film BaxSr1-xTiO3

UserJawad Al-Saei (Imperial College London).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 November 2014, 11:00-11:40

Thermal effects in NMR

UserBartomeu Monserrat-Sanchez, TCM.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 October 2014, 11:40-12:00

Quantum many body effects in transition metal molecules?

UserCedric Weber, Kings College London.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 October 2014, 11:00-11:40

Molecular excited states and QMC

UserMike Towler.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 08 October 2014, 11:00-11:40

Graphene electronics and optoelectronics

UserAntonio Lombardo.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 June 2014, 11:40-12:00

Pseudoψence

UserGareth Conduit (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 28 May 2014, 11:00-11:45

Core loss spectroscopy of graphene oxide

UserGleb Shiroki (Cavendish).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 May 2014, 12:00-12:15

Short range order in liquid metals

UserMartin Mayo, TCM.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 May 2014, 11:45-12:00

Exotic physical properties of matter studied by simulation

UserMartin Dove, Queen Mary University.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 May 2014, 11:00-11:45

Algorithmic differentiation of diffusion Monte Carlo

UserTom Poole (Imperial).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 March 2014, 11:00-11:45

Towards first-principles biomimetic catalyst design

UserGreg Lever (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 26 February 2014, 11:40-12:00

The method of entropy calculations for biochemical bonds

UserShane Lawrence (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 26 February 2014, 11:00-11:40

Slicing a system for optimization in QMC

UserPablo Lopez Rios (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 12 February 2014, 11:40-12:00

GAP potential for tungsten

UserWojciech Szlachta (Eng).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 12 February 2014, 11:00-11:40

The 2-particle density matrix and the exchange-correlation holes

UserJian Wang (Huzhou University).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 February 2014, 11:00-12:00

Electronic structure and impact

UserMike Payne (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 January 2014, 11:40-12:00

Pseudopotentials reach for the stars

UserGareth Conduit (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 January 2014, 11:00-11:40

Pseudopotentials in cold atoms

UserPascal Bugnion (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 27 November 2013, 11:40-12:00

The search for the optimal supercell

UserJonathan Lloyd-Williams (TCM) .

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 October 2013, 11:40-12:00

Forces for electronic excited states: An implementation of TD-DFT in CASTEP

UserDominik Jochym (Rutherford Appleton Lab).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 October 2013, 11:00-11:40

Nested sampling for bulk systems

UserRobert Baldock (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 July 2013, 11:00-12:00

Anharmonic phonon properties: electron-phonon coupling and stress

UserBartomeu Monserrat-Sanchez (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 May 2013, 11:40-12:00

Anharmonicity in periodic systems

UserBartomeu Monserrat-Sanchez (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 March 2013, 11:40-12:00

Charge transfer in carbon nanotubes?

UserRobert Bell.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 February 2013, 12:10-12:30

Nonequilibrium dynamics in the Hubbard model

UserMichael Moeckel (Chem).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 February 2013, 11:30-12:10

Quantum chemistry and cold atoms: insights into magnetism

UserPascal Bugnion (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 December 2012, 11:40-12:00

Orbital dependent backflow transformations

UserPablo Lopez Rios (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 December 2012, 11:00-11:40

Some ideas about QMC and molecular dynamics

UserMike Towler (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 21 November 2012, 11:40-12:00

Bayesian reconstruction of free energy profiles from umbrella samples

UserThomas Stecher (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 21 November 2012, 11:00-11:40

Van der waals interactions in acenes and C60

UserAlston Misquitta (Queen Mary).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 07 November 2012, 11:40-12:00

The challenge of nanotechnology

UserMike Payne (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 24 October 2012, 11:40-11:50

Cold atoms unspun

UserGareth Conduit (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 24 October 2012, 11:00-11:40

The end of simulation?

UserMike Payne (TCM Group).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockTuesday 17 April 2012, 11:00-11:40

New bulk phases of alumina from random searches

UserMatthew Lyle (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 March 2012, 11:40-12:00

Water clusters, ice and liquid: Improving ab initio energetics

UserMike Gillan (University College, London).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 March 2012, 11:00-11:40

A brief discussion about weak measurements

UserMike Towler.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 15 February 2012, 11:55-12:05

Cold atoms in a spin

UserGareth Conduit.

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 15 February 2012, 11:40-11:55

Weak Measurements: Wigner-Moyal and Bohm in a New Light?

UserBasil Hiley (Birkbeck College).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 01 February 2012, 11:00-12:00

Absorption energy decay rates show peptide phosphate bonding structures

UserShane Lawrence (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 18 January 2012, 11:00-11:40

Title to be confirmed

UserAlston Misquitta (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 08 June 2011, 11:20-12:00

The equilibrium of energy levels in phosphorous linkages

UserDr Shane Lawrence (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 May 2011, 11:00-11:20

An ab initio study of the Little-Parks effect

UserG.J. Conduit (Weizmann Institute of Science).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 16 March 2011, 11:20-12:00

Materials Design using Ab Initio Random Structure Searching

UserAndrew Morris (UCL, UK).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 March 2011, 11:20-12:00

Guest desorption and rearrangement in a metal-cyanide framework

UserAnthony Phillips (Structure & Dynamics).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 16 February 2011, 11:00-11:20

Structural composition of GeSe_2 and GeSe_4 glasses

UserMikhail Kibalchenko (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 February 2011, 11:00-11:30

Oddities of QMC with the 1D electron gas

UserRobert Lee (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 January 2011, 11:40-12:00

The crystal structure of ammonia dihydrate II

UserGareth Griffiths (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 January 2011, 11:20-11:40

Quantum Monte Carlo study of the first row atoms & ions.

UserPriyanka Seth (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 January 2011, 11:00-11:20

Trapping, linking and encapsulating molecules in metal-based complexes and cluster cages.

UserFedor Naumkin (Univ. of Ontario Institute of Technology).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 01 December 2010, 11:20-12:00

Molecular Doping of Graphene

User Louis Lee (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 01 December 2010, 11:00-11:20

Adaptive QM/MM simulations for reactions in solution

UserCsilla Varnai (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 17 November 2010, 11:40-12:00

Random search - lessons from model potentials

UserChris Pickard (UCL).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 November 2010, 11:40-12:00

The electride story continued

UserRichard Needs (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 November 2010, 11:00-11:40

Modelling conformational changes of proteins

UserWilliam Belfield (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 20 October 2010, 11:40-12:00

The ionic states of combinatorial phosphorous

UserShane Lawrence (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 20 October 2010, 11:00-11:40

Modelling Cu(I) based p-type semiconducting oxides

UserGraeme Watson (School of Chemistry, Trinity College Dublin).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 October 2010, 11:00-12:00

High Pressure Random Structure Searching on the Fe-C System

UserGihan Weerasinghe (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 06 October 2010, 11:20-11:40

Gaussian Approximation Potential for Metals

UserWojciech Szlachta (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 06 October 2010, 11:00-11:20

Distinguishing weak hydrogen bonding with NMR

UserMikhail Kibalchenko (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 16 June 2010, 11:40-12:00

Statistical errors and application to QMC

UserRobert Lee (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 16 June 2010, 11:00-11:40

VMC sampling efficiency

UserPablo Lopez Rios (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 June 2010, 11:00-11:40

Lattice dynamics of mercury (II) iodide

UserLydia Nemec (TCM / Regensburg).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 May 2010, 11:00-11:40

Dynamical effects in ab initio NMR calculations

UserMark Robinson (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 May 2010, 11:40-12:00

Non-Hamiltonian quantum mechanics: some simple ideas

UserRoger Haydock (TCM / Oregon).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 May 2010, 11:20-11:40

QMC in Slater determinant space

UserAli Alavi (CUC3).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 May 2010, 11:00-11:20

Protein binding affinities from first principles

UserDanny Cole (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 March 2010, 11:00-11:40

Matching models across length scales

UserGabor Csanyi (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 24 February 2010, 11:40-12:00

Anomalous dispersion interactions between semiconducting wires

UserAlston Misquitta (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 24 February 2010, 11:00-11:40

Multigrid method for density functional theory

UserHatem Helal (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 February 2010, 11:40-12:00

Dynamical relaxation to quantum equilibrium

UserMike Towler (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 February 2010, 11:00-11:40

Textures of the polarisation field in ferroelectric nanowires

UserEmilio Artacho (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 January 2010, 11:40-12:00

Exchange, antisymmetry, and Pauli repulsion

UserMike Towler (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 13 January 2010, 11:00-11:40

Post-Cotunnite phase of TeO2

UserGareth Griffiths (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 December 2009, 11:40-12:00

First-principles NMR study for Ge-O-Ge angle in vitreous GeO2

UserMikhail Kibalchenko (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 02 December 2009, 11:20-11:40

QMC studies of first row atoms and ions

UserPriyanka Seth (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 18 November 2009, 11:40-12:00

An adaptive QM/MM molecular dynamics scheme for reactions in solution

UserCsilla Varnai (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 18 November 2009, 11:20-11:40

The transport mechanism of mitochondrial carriers based on an analysis of symmetry

UserEdmund Kunji (MRC Mitochondrial Biology Unit).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 04 November 2009, 11:30-12:00

More random results from structure searching

UserRichard Needs (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 04 November 2009, 11:00-11:30

Modelling proteins using coarse-grained techniques

UserWilliam Belfield (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 21 October 2009, 11:40-12:00

Some ideas for calculating phase diagrams for interacting electrons

UserRoger Haydock (TCM / Oregon).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 21 October 2009, 11:20-11:40

QMC and the 1D electron gas

UserRobert Lee (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 21 October 2009, 11:00-11:20

A general backflow transformation

UserPablo Lopez Rios (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 07 October 2009, 11:00-11:30

Localisation tensor

UserBohshiang Jong (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 17 June 2009, 11:40-12:00

Game of Life in Slater determinant space

UserAli Alavi (CUC3).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 June 2009, 11:40-12:00

Bridging the gap: Gaussian Approximation Potential

UserAlbert Bartok-Partay (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 20 May 2009, 11:00-11:40

A Gaussian approximation potential for metals

UserGabor Csanyi (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 February 2009, 11:40-12:00

Quantum critical itinerant ferromagnetism

UserGareth Conduit (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 25 February 2009, 11:00-11:40

Liquid argon from first principles, a suicidal choice of project

UserEmilio Artacho (Earth Sciences).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 February 2009, 11:40-12:00

Dynamics of solid catalytic particles during carbon nanotube growth

UserFelipe Cervantes Sodi (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 11 February 2009, 11:20-11:40

Intermolecular interactions using perturbation theory

UserAlston Misquitta (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 28 January 2009, 11:00-11:40

Coming soon to the HPCS...

UserMike Payne (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 14 January 2009, 11:40-12:00

Point defects in alumina

Note unusual time

UserMatthew Foulkes (Imperial College).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 December 2008, 10:40-11:00

Linear scaling algorithms: applicability, accuracy and scalable implementation

Note unusual time

UserVincent Sacksteder (Asia Pacific Center for Theoretical Physics).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 10 December 2008, 10:00-10:40

Efficient factorisation of the nonlocal van der Waals density functional

UserJose Soler (Universidad Autonoma, Madrid).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 December 2008, 11:40-12:00

DFT exploration of photoinduced linkage isomers

UserAnthony Phillips (SMF).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 December 2008, 11:20-11:40

Empirical pseudopotentials?

UserMikhail Kibalchenko (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 03 December 2008, 11:00-11:20

Bending modes, elastic constants and mechanical stability of graphitic systems

UserGianluca Savini (University of Sussex).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 November 2008, 12:00-12:20

An adaptive QM/MM molecular dynamics scheme for reactions in solutions

UserCsilla Varnai (Engineering).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 November 2008, 11:40-12:00

Currents in carbon nanotubes

UserMikhail Kibalchenko (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 19 November 2008, 11:00-11:20

A general Jastrow factor

UserPablo Lopez Rios (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 05 November 2008, 11:00-11:40

QMC calculations on biexcitons in bilayer systems

UserRobert Lee (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 October 2008, 11:20-11:40

Determining the atomic structure of an amyloid fibril

UserMark Robinson (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 22 October 2008, 11:00-11:20

A QMC study of the homogeneous electron gas

UserGraham Spink (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 08 October 2008, 11:20-11:40

Modeling the oxidation of supported clusters in nanocatalysis and nanotribology by density functional theory

UserMichael Moseler (Fraunhofer-Institut fuer Werkstoffmechanik).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 16 July 2008, 11:00-12:00

Atomic espionage: J-resolved NMR spectroscopy

UserDr. Jonathan Yates (TCM).

HouseTCM Seminar Room, Cavendish Laboratory.

ClockWednesday 18 June 2008, 11:00-11:40

Please see above for contact details for this list.

 

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