Systematic study of magnetotransport responses with Berry-Boltzmann equations and Wannier functions

Stepan Tsirkin (University of Zurich).

Zoom.

Wednesday 16 June 2021, 11:30-12:30

First principles simulations of electrolyte materials with a view toward all solid state battery technology

Natalie Holzwarth (Wake Forest Uni.).

Zoom.

Wednesday 09 June 2021, 16:00-17:00

Non-Abelian braiding of phonons in layered silicates

Bo Peng.

Zoom.

Wednesday 02 June 2021, 11:30-12:30

Machine learning as a solution to the electronic structure problem

Beatriz G. del Rio (Georgia Tech).

Zoom.

Wednesday 26 May 2021, 16:00-17:00

Electrically tunable stacking domains and ferroelectricity in Moiré superlattices

Danny Bennett.

Zoom.

Wednesday 12 May 2021, 11:30-12:30

Electronic properties and structural relaxation of twisted bilayer graphene: insights from large-scale first principles calculations

Giovanni Cantele.

Zoom.

Wednesday 05 May 2021, 11:30-12:30

Charges and Dipoles in Periodic Systems: Here Be Dragons

Michael Rutter.

Zoom.

Wednesday 17 March 2021, 11:30-12:30

Space projected electrical conductivity and spectral properties of the conduction matrix

Dave Drabold (Ohio University).

Zoom.

Wednesday 10 March 2021, 16:00-17:00

The challenge to deliver high accuracy for material science on large computer simulations

Andrea Zen.

Zoom.

Wednesday 03 March 2021, 11:30-12:30

A sound idea: engineering phonons to convert heat into electricity

Phil Hasnip (York).

Zoom.

Wednesday 24 February 2021, 11:30-12:30

Periodic Trends in Adsorption Energies around the Single-Atom Alloy Active Site

Julia Schumann.

Zoom.

Wednesday 17 February 2021, 11:30-12:30

First-Principles Search for Battery Electrodes

Ziheng Lu.

Zoom.

Wednesday 10 February 2021, 11:30-12:30

How to be a solid yet more fluid than a fluid?

Chang Woo Myung.

Zoom.

Wednesday 03 February 2021, 11:30-12:30

A chemical perspective on electron correlation in transition metal complexes

James Shee (UC Berkeley).

Zoom.

Wednesday 27 January 2021, 16:00-17:00

Exploring the vibrational properties of anharmonic crystals

Mark Johnson (Theory of Condensed Matter).

Zoom.

Wednesday 02 December 2020, 11:30-12:30

Tunable photostriction of halide perovskites controlled by light: Light-induced lattice expansion or light-induced lattice contraction?

Bo Peng, Materials Theory Group and Theory of Condensed Matter Group.

Zoom.

Wednesday 25 November 2020, 11:30-12:30

Amphipathic Nature of Graphene Flakes

Karolina Milowska.

Zoom.

Wednesday 18 November 2020, 11:30-12:30

Understanding the Peculiarities of Metallic Bonding

Prof. Volker Heine FRS.

Zoom.

Wednesday 11 November 2020, 11:30-12:30

Letting the machines vote: Committee neural network potentials control generalization errors and enable active learning

Christoph Schran (UCL).

Zoom.

Wednesday 04 November 2020, 11:30-12:30

Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2

Gunnar Lange.

Zoom.

Wednesday 28 October 2020, 11:30-12:30

Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion

Antonios Alvertis.

Zoom.

Wednesday 21 October 2020, 11:30-12:30

Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities

Ryan McCarty (UC Irvine).

Zoom.

Wednesday 14 October 2020, 16:00-17:00

Universal exfoliation of 2D materials

Bo Peng .

Zoom.

Wednesday 10 June 2020, 11:30-12:30

How to compute spectral properties of operators on Hilbert spaces with error control

Matthew Colbrook -- DAMTP.

Zoom.

Wednesday 03 June 2020, 11:30-12:30

Topological phonons in ferroelectrics switched by light

Bo Peng.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 04 March 2020, 11:30-12:30

Thermal transport beyond Fourier, and beyond Boltzmann

Michele Simoncelli, Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Switzerland.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 26 February 2020, 11:30-12:30

Quasi-1D Lithium-ion dynamics in high-rate complex oxide battery electrodes

Can Kocer.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 19 February 2020, 11:30-12:30

An ab initio approach for exciton-photon interactions in molecular crystals

Antonis Alvertis, TCM.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 12 February 2020, 11:30-12:30

Exploring chemical space for computational drug discovery

Alex Wade, TCM.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 February 2020, 11:30-12:30

Forces in TDDFT with a moving basis set

Jessica Halliday.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 29 January 2020, 11:30-12:30

Structure searching and longitudinal-transverse mode coupling in sulfur

Jack Whaley-Baldwin.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 January 2020, 11:30-12:30

Optical excitations in layered semiconductors - the case of BiI3

Ivona Bravić.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 15 January 2020, 11:30-12:30

First-principles Investigation of Solid Electrolytes for All-Solid-State Batteries (ASSBs)

Bora Karasulu, TCM.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 20 November 2019, 11:30-12:30

Approaches to modelling organic/inorganic interfaces, with an example of a Tetracene/Metal halide perovskite interface

Alan Bowman.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 06 November 2019, 11:30-12:30

An analytic model of surface waveguide discontinuities using the Wiener-Hopf method

Tobias Schaich.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 October 2019, 11:30-12:30

Exchange-diffusion Monte Carlo

Michael Hutcheon.

Mott Seminar Room, Cavendish Laboratory.

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

First order insulator-metal transition at the LaAlO3 / SrTiO3 interface

Danny Bennett.

Mott Seminar Room, Cavendish Laboratory.

Wednesday 16 October 2019, 11:30-12:30

Amorphous Al2O3 from Atomic Layer Deposition

Angela Harper, University of Cambridge.

Mott Seminar Room, Cavendish Laboratory.

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

Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions

Ryo Maezono , JAIST, Ishikawa, Japan.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 September 2019, 11:30-12:30

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

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

TCM Seminar Room, Cavendish Laboratory.

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

Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations and a workflow system for QMC optimizations

Kosuke Nakano.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 04 September 2019, 11:30-12:30

Quantum Machine Learning in Chemical Space

Felix Faber, University of Basel .

TCM Seminar Room, Cavendish Laboratory.

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

Exact exchange-correlation kernels for optical spectra

Mike Entwistle, University of York.

TCM Seminar Room, Cavendish Laboratory.

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

Colour prediction of organic molecules in solution: pH indicators

Joseph Prentice.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 06 February 2019, 12:00-12:30

A data-derived approach to initialise densities in DFT

Andrew Fowler.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 January 2019, 12:00-12:30

Emergence of topological phases in lithium under pressure

Stephanie Mack, University of California, Berkeley.

TCM Seminar Room, Cavendish Laboratory.

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

Chemical-physics properties, complexity and chirality measures for the amino acids of the isoleucine series from Antarctic meteorites

Fabiana Da Pieve.

TCM Seminar Room, Cavendish Laboratory.

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

Crystal structure prediction for low cost battery anodes

Angela Harper (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Analyzing the electronic structure of molecules using Continuous Symmetry Measures

Speaker to be confirmed.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 24 October 2018, 11:30-12:30

Introducing Caesar: an attempt to calculate the properties of crystals at finite temperatures using self-consistent anharmonic phonons without running out of computing time

Speaker to be confirmed.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 24 October 2018, 11:30-12:30

Superconducting DFT

Speaker to be confirmed.

TCM Seminar Room, Cavendish Laboratory.

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

Electronic Structure of Niobium Pentoxide-derived Crystallographic Shear Phases

Speaker to be confirmed.

TCM Seminar Room, Cavendish Laboratory.

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

Electronic Structure of Niobium Pentoxide-derived Crystallographic Shear Phases

Speaker to be confirmed.

TCM Seminar Room, Cavendish Laboratory.

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

Wibbles and wobbles of the Coulomb crystal

Gareth Conduit (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

BEEF: Bayesian Error Estimate Functionals

Matthew Evans (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Lieb's "Density Functionals for Coulomb Systems"

Nick Woods (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

The role of spin-orbit coupling in superconducting In5Bi3

Bartomeu Monserrat (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Electron doping of samarium nickelate from first principles

Michele Kotiuga (Rutgers University).

TCM Seminar Room, Cavendish Laboratory.

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

Atomistic modelling of excited states and luminescence in sodium silicate glass

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

TCM Seminar Room, Cavendish Laboratory.

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

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

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

TCM Seminar Room, Cavendish Laboratory.

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

Combined first principles and experimental NMR of paramagnetic materials - application to LiTi(x)Mn(2-x)O4 cathode material

Roberta Pigliapochi (Chemistry).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 18 January 2017, 11:00-12:00

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

Cheol-Hwan Park (Seoul National University).

TCM Seminar Room, Cavendish Laboratory.

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

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

Edgar Engel (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

First-principles anharmonic calculations and the dynamic Jahn-Teller effect

Joseph Prentice (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 07 December 2016, 11:00-11:30

Nature of the Metalization Transition in Solid Hydrogen

Sam Azadi (Imperial College London).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 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

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

TCM Seminar Room, Cavendish Laboratory.

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

Doping-dependent screening of adatoms in graphene from first-principles multiscale simulations

Fabiano Corsetti (Imperial College London).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 19 October 2016, 11:00-12:00

Fröhlich electron-phonon coupling from first principles: theory and applications

Carla Verdi (University of Oxford).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 October 2016, 11:00-11:40

Two theoretical approaches to nanostructured interfaces

Georgios Tritsaris.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 06 July 2016, 11:00-12:00

Encapsulation of 1D crystals inside carbon nanotubes

Dr Paulo V C Medeiros (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

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

Sinisa Vukovic ( University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Thermal expansion of graphene beyond the quasiharmonic approximation

Jonathan Lloyd-Williams (TCM, Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Control variate method for vibrational corrections in DFT

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Incorporating prior information into global search for improved structure prediction

Saki Shinoda (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 09 March 2016, 12:00-12:15

The v Jastrow factor

Thomas Whitehead (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Electronic Structure Aided Drug Discovery

Daniel Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Many-body effects on electron-phonon coupling

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

TCM Seminar Room, Cavendish Laboratory.

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

High-throughput calculation of phase diagrams with nested sampling

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

TCM Seminar Room, Cavendish Laboratory.

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

Nested sampling with Hamiltonian Monte Carlo

Robert Baldock (University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Improving anharmonic vibrational calculations from first principles

Joseph Prentice (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 27 January 2016, 11:40-12:00

Ice surfaces – Surface energies and proton-ordering

Edgar Engel (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Investigating Defective Anatase Surfaces Using Linear Scaling Density Functional Theory

Edward Tait (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 13 January 2016, 11:40-12:00

Computing solvent effects on electronic excitations with linear-scaling TDDFT

Tim Zuehlsdorff (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 13 January 2016, 11:00-11:40

The exact functional of density functional theory

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

TCM Seminar Room, Cavendish Laboratory.

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

High pressure structure searching: calcium oxides under mantle conditions

Joseph Nelson (TCM Group, University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

The generation of free charges in efficient organic solar cells

Samuel Smith (TCM Group, University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Multi-purpose Black-Phosphorus/hBN heterostructures

Gabriel Constantinescu, TCM Group, Cambridge.

TCM Seminar Room, Cavendish Laboratory.

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

Physics Without Borders

Greg Benesh (Baylor University).

TCM Seminar Room, Cavendish Laboratory.

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

Excited-state calculations in FCIQMC

Nicholas Blunt (Chemistry).

TCM Seminar Room, Cavendish Laboratory.

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

Excited state calculations and theoretical spectroscopy of complex nanomaterials using Linear-Scaling Density Functional Theory

Dr Nick Hine (University of Warwick).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 01 July 2015, 11:00-11:40

Real space calculation of response functions using non-diagonal supercells

Jonathan Lloyd-Williams (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 17 June 2015, 11:40-12:00

Understanding interacting many-particle systems: accurate theories for liquids and electronic excitations in solids

Johannes Lischner (Imperial).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 17 June 2015, 11:00-11:40

Materials beyond the periodic table: a high-throughput structure prediction study

Martin Uhrin (EPFL).

TCM Seminar Room, Cavendish Laboratory.

Tuesday 16 June 2015, 11:00-12:00

Dirac cones in two-dimensional borane?

Miguel Martinez-Canales (Edinburgh).

TCM Seminar Room, Cavendish Laboratory.

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

Interfacial materials and interface structure prediction: an ab initio random structure searching approach

Georg Schusteritsch (UCL).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 20 May 2015, 11:00-12:00

Singlet fission in pentacene dimers

David Turban (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Correcting the heavy-tailed local energy distribution in QMC

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 06 May 2015, 11:00-11:40

Time-dependent density functional theory: past and future

Yutian Wu (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 April 2015, 12:00-12:20

First-principles investigation into surfaces of lithium-ion battery silicon anodes

Darren Valentine (Chem).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 April 2015, 11:40-12:00

Prediction of NMR J-coupling in condensed matter

Tim Green (Oxford).

TCM Seminar Room, Cavendish Laboratory.

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

Xenon oxides under pressure

Nicholas Worth, TCM Group, Cavendish Laboratory.

TCM Seminar Room, Cavendish Laboratory.

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

Quantum methods in bioluminescence imaging and analysis

Shane Lawrence, University of Cambridge.

TCM Seminar Room, Cavendish Laboratory.

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

Pseudopotentials for a dipolar ultracold atomic gas

Thomas Whitehead (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Electronic structure and computational design of hybrid lead-iodide perovskites

Marina Filip (Oxford).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 18 March 2015, 11:00-11:40

Linear scaling DFT for the investigation of defective oxide nanomaterials

Edward Tait (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 March 2015, 11:40-12:00

Computing optical properties of large systems: linear-scaling time-dependent density functional theory (LS-TDDFT) in ONETEP

Tim Zuehlsdorff (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 March 2015, 11:00-11:40

Anharmonic vibrations and the neutral vacancy in diamond and silicon

Joseph Prentice (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 25 February 2015, 11:40-12:00

Superconductivity in high-pressure phases of hydrogen sulfides

Joseph Nelson (TCM Group, University of Cambridge).

TCM Seminar Room, Cavendish Laboratory.

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

Emergent phenomena in the BiS2 family of superconductors from first principles

Corentin Morice (TCM) .

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 February 2015, 11:40-12:00

Classical statistical mechanics with nested sampling

Robert Baldock (TCM) .

TCM Seminar Room, Cavendish Laboratory.

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

Ab initio study of phosphorus anode for lithium and sodium-ion batteries

Martin Mayo (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 28 January 2015, 11:40-12:00

Towards time-dependent current density functional theory in real time

José María Escartín Esteban (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Electron-phonon coupling and the vibrational averaging over proton-orderings in ice

Edgar Engel (TCM) .

TCM Seminar Room, Cavendish Laboratory.

Wednesday 14 January 2015, 11:40-12:00

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

Gabriella Graziano (Cambridge Graphene Centre).

TCM Seminar Room, Cavendish Laboratory.

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

Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures

Gabriel Constantinescu (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 03 December 2014, 11:40-12:00

Making quantum chemistry work for metals

James Shepherd (Rice University).

TCM Seminar Room, Cavendish Laboratory.

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

Noncollinear magnetism and spin-orbit coupling

Dan Jones (Oxford/TCM).

TCM Seminar Room, Cavendish Laboratory.

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

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

Jawad Al-Saei (Imperial College London).

TCM Seminar Room, Cavendish Laboratory.

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

Comparing site occupancy calculations with experimental observations

Robbie Bennett.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 12 November 2014, 11:40-12:00

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

Jonathan Lloyd-Williams (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 12 November 2014, 11:00-11:40

Tracing potential energy surfaces of electronic excitations via their transition origins: application to oxirane

Jian-Hao Li, TCM.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 November 2014, 11:40-12:00

2D molecular self assembly - quantifying electrostatic interactions in monolayers of charged molecules with CDFT

Valerie Vaissier, Imperial College London.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 November 2014, 11:00-11:40

Thermal effects in NMR

Bartomeu Monserrat-Sanchez, TCM.

TCM Seminar Room, Cavendish Laboratory.

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

Quantum many body effects in transition metal molecules?

Cedric Weber, Kings College London.

TCM Seminar Room, Cavendish Laboratory.

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

Comparing site occupancy calculations with experimental observations

Robbie Bennett (Mat).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 08 October 2014, 11:40-12:00

Molecular excited states and QMC

Mike Towler.

TCM Seminar Room, Cavendish Laboratory.

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

Graphene electronics and optoelectronics

Antonio Lombardo.

TCM Seminar Room, Cavendish Laboratory.

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

Molecular dynamics with linear scaling density functional theory: the CONQUEST code

David Bowler (UCL).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 June 2014, 11:00-11:40

Pseudoψence

Gareth Conduit (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Core loss spectroscopy of graphene oxide

Gleb Shiroki (Cavendish).

TCM Seminar Room, Cavendish Laboratory.

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

Short range order in liquid metals

Martin Mayo, TCM.

TCM Seminar Room, Cavendish Laboratory.

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

Exotic physical properties of matter studied by simulation

Martin Dove, Queen Mary University.

TCM Seminar Room, Cavendish Laboratory.

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

Algorithmic differentiation of diffusion Monte Carlo

Tom Poole (Imperial).

TCM Seminar Room, Cavendish Laboratory.

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

Quantum Monte Carlo at the research frontier: useful calculations for big, complicated systems

Mike Towler (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 12 March 2014, 11:00-11:40

Towards first-principles biomimetic catalyst design

Greg Lever (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

The method of entropy calculations for biochemical bonds

Shane Lawrence (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

Slicing a system for optimization in QMC

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

GAP potential for tungsten

Wojciech Szlachta (Eng).

TCM Seminar Room, Cavendish Laboratory.

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

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

Jian Wang (Huzhou University).

TCM Seminar Room, Cavendish Laboratory.

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

Electronic structure and impact

Mike Payne (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Pseudopotentials reach for the stars

Gareth Conduit (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

A new extension of QM/MM methods: the adaptive buffered-force QM/MM method

Letif Mones (Eng).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 04 December 2013, 11:00-12:00

Pseudopotentials in cold atoms

Pascal Bugnion (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Momentum-resonant tunnelling in carbon nanotube networks

Rob Bell (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 27 November 2013, 11:00-11:40

Intra- and intermolecular potential energy surfaces derived from ab initio data by machine learning

Alan Nichol (Eng) .

TCM Seminar Room, Cavendish Laboratory.

Wednesday 13 November 2013, 11:40-12:00

Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation

Niccolo Corsini (Imperial).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 13 November 2013, 11:00-11:40

Failures of density functional theory for strongly correlated systems using density-matrix renormalization group

Kieron Burke (University of California, Irvine).

TCM Seminar Room, Cavendish Laboratory.

Tuesday 12 November 2013, 11:00-12:30

Towards ab initio optical spectroscopy of a bacterial light-harvesting complex

Danny Cole (Yale).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 October 2013, 11:40-12:00

Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit

George Booth (Chemistry, Cambridge).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 October 2013, 11:00-11:40

The molecular vacancy in hexagonal ice from a random structure searching point of view

Edgar Engel (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 16 October 2013, 11:40-12:00

Linking the continuous and the discrete -- coupling molecular dynamics to continuum fluid mechanics

Edward Smith (Imperial College).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 16 October 2013, 11:00-11:40

The search for the optimal supercell

Jonathan Lloyd-Williams (TCM) .

TCM Seminar Room, Cavendish Laboratory.

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

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

Dominik Jochym (Rutherford Appleton Lab).

TCM Seminar Room, Cavendish Laboratory.

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

Nested sampling for bulk systems

Robert Baldock (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting

Andrew M. Rappe (University of Pennsylvania).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 26 June 2013, 11:00-12:00

White dwarf cooling: electron-phonon coupling and the metallization of solid helium

Bartomeu Monserrat-Sanchez (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 June 2013, 11:40-12:00

Linear-scaling time-dependent density-functional theory in the linear-response formalism: An implementation in the ONETEP code

Tim Zuehlsdorff (Imperial College).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 June 2013, 11:00-11:40

Anharmonic phonon properties: electron-phonon coupling and stress

Bartomeu Monserrat-Sanchez (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Exploring the binary Lennard-Jones system with high throughput structure prediction and speeding up time to ground state

Martin Uhrin (UCL).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 May 2013, 11:00-11:40

GPU-accelerated Quantum ESPRESSO: between performance, correctness and sustainability

Filippo Spiga (HPCS, Cambridge).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 15 May 2013, 11:00-12:00

Anharmonicity in periodic systems

Bartomeu Monserrat-Sanchez (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

How can energies be aligned in ab initio electronic transport calculations?

Robert Bell (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 27 February 2013, 11:40-12:00

Charge transfer in carbon nanotubes?

Robert Bell.

TCM Seminar Room, Cavendish Laboratory.

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

Nonequilibrium dynamics in the Hubbard model

Michael Moeckel (Chem).

TCM Seminar Room, Cavendish Laboratory.

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

Machine learning for predictive condensed-phase quantum chemistry: clusters, ice and liquid water

Gabor Csanyi (Engineering).

Small Lecture Theatre, Cavendish Laboratory.

Wednesday 30 January 2013, 11:00-12:00

Quantum chemistry and cold atoms: insights into magnetism

Pascal Bugnion (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

Orbital dependent backflow transformations

Pablo Lopez Rios (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

Some ideas about QMC and molecular dynamics

Mike Towler (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

Bayesian reconstruction of free energy profiles from umbrella samples

Thomas Stecher (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Van der waals interactions in acenes and C60

Alston Misquitta (Queen Mary).

TCM Seminar Room, Cavendish Laboratory.

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

Redox active species in liquid water compared to charged defects in solid oxides

Michiel Sprik (Chemistry).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 07 November 2012, 11:00-11:40

The challenge of nanotechnology

Mike Payne (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

Cold atoms unspun

Gareth Conduit (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

Strongly correlated electrons driven by an electric field

Camille Aron (Rutgers).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 May 2012, 11:20-12:00

Gaussian Approximation Potentials at work: from silicon to water

Albert Bartok-Partay.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 30 May 2012, 11:00-11:20

Enzyme catalysis from linear-scaling DFT: application to chorismate mutase

Greg Lever (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 23 May 2012, 11:40-12:00

Multiscale simulation of brittle fracture in oxides and semiconductors

James Kermode (KCL).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 23 May 2012, 11:00-11:40

Diffusion Monte Carlo, nodal surfaces and pairing functions

Pascal Bugnion (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 09 May 2012, 11:40-12:00

Dynamical mean-field theory applied to linear scaling density functional theory

Cedric Weber (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 09 May 2012, 11:00-11:40

The end of simulation?

Mike Payne (TCM Group).

TCM Seminar Room, Cavendish Laboratory.

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

General vs. geometrical reaction coordinates on QM and QM/MM surfaces

Letif Mones (Engineering).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 14 March 2012, 12:00-12:20

New bulk phases of alumina from random searches

Matthew Lyle (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Water clusters, ice and liquid: Improving ab initio energetics

Mike Gillan (University College, London).

TCM Seminar Room, Cavendish Laboratory.

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

Ligand discrimination in myoglobin from linear-scaling DFT+U

Daniel Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 29 February 2012, 11:40-12:00

Materials discovery: the systematic prediction of new classes of organic non-linear optical materials

Jacqui Cole.

TCM Seminar Room, Cavendish Laboratory.

Wednesday 29 February 2012, 11:00-11:40

A brief discussion about weak measurements

Mike Towler.

TCM Seminar Room, Cavendish Laboratory.

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

Cold atoms in a spin

Gareth Conduit.

TCM Seminar Room, Cavendish Laboratory.

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

Convergence of wave function expansions using a plane wave basis: from the homogeneous electron gas to the solid state

James Shepherd (CUC3).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 15 February 2012, 11:00-11:40

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

Basil Hiley (Birkbeck College).

TCM Seminar Room, Cavendish Laboratory.

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

Perfect parallel scaling for quantum Monte Carlo on hundreds of thousands of cores

Mike Towler (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 18 January 2012, 11:40-12:00

Absorption energy decay rates show peptide phosphate bonding structures

Shane Lawrence (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

Title to be confirmed

Alston Misquitta (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene

Jacqui Cole (Structure and Dynamics).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 25 May 2011, 11:00-12:00

Computational Studies of Realistic Multiband Models of the Copper Oxides

Cedric Weber (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 May 2011, 11:20-12:00

The equilibrium of energy levels in phosphorous linkages

Dr Shane Lawrence (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

An ab initio study of the Little-Parks effect

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

TCM Seminar Room, Cavendish Laboratory.

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

Free Energy Calculations with ONETEP: the pKa of phenol

D.J. Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 16 March 2011, 11:00-11:20

Materials Design using Ab Initio Random Structure Searching

Andrew Morris (UCL, UK).

TCM Seminar Room, Cavendish Laboratory.

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

Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene

Jacqui Cole (Structure and Dynamics).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 16 February 2011, 11:20-12:00

Guest desorption and rearrangement in a metal-cyanide framework

Anthony Phillips (Structure & Dynamics).

TCM Seminar Room, Cavendish Laboratory.

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

A Full Configuration Interaction Quantum Monte Carlo Study of the Uniform Electron Gas

James Shepherd (CUC3).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 02 February 2011, 11:30-12:00

Structural composition of GeSe_2 and GeSe_4 glasses

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Oddities of QMC with the 1D electron gas

Robert Lee (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

The crystal structure of ammonia dihydrate II

Gareth Griffiths (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

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

Priyanka Seth (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

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

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

TCM Seminar Room, Cavendish Laboratory.

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

Molecular Doping of Graphene

Louis Lee (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Adaptive QM/MM simulations for reactions in solution

Csilla Varnai (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Accelerating linear-scaling DFT: Differential geometry meets electronic structure theory

David O'Regan (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 17 November 2010, 11:00-11:40

Random search - lessons from model potentials

Chris Pickard (UCL).

TCM Seminar Room, Cavendish Laboratory.

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

The electride story continued

Richard Needs (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Modelling conformational changes of proteins

William Belfield (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

The ionic states of combinatorial phosphorous

Shane Lawrence (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

Modelling Cu(I) based p-type semiconducting oxides

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

TCM Seminar Room, Cavendish Laboratory.

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

High Pressure Random Structure Searching on the Fe-C System

Gihan Weerasinghe (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Gaussian Approximation Potential for Metals

Wojciech Szlachta (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Distinguishing weak hydrogen bonding with NMR

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Statistical errors and application to QMC

Robert Lee (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Structural assignments of NMR chemical shifts in Ge_xSe_(1-x) glasses through first-principles calculations for GeSe_2, Ge_4Se_9, and GeSe crystals

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 02 June 2010, 11:40-12:00

VMC sampling efficiency

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

DFT mapping of the reaction cavity in photolinkage isomerism complexes

Anthony Phillips (TCM/SMF).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 19 May 2010, 11:40-12:00

Lattice dynamics of mercury (II) iodide

Lydia Nemec (TCM / Regensburg).

TCM Seminar Room, Cavendish Laboratory.

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

Dynamical effects in ab initio NMR calculations

Mark Robinson (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Non-Hamiltonian quantum mechanics: some simple ideas

Roger Haydock (TCM / Oregon).

TCM Seminar Room, Cavendish Laboratory.

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

QMC in Slater determinant space

Ali Alavi (CUC3).

TCM Seminar Room, Cavendish Laboratory.

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

Pressure-induced metallisation / superconductivity of hydrogen-dominant materials

Duck Young Kim (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 21 April 2010, 11:40-12:00

Optimising stoichiometries using ab initio random structure searching

Andrew Morris (UCL).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 21 April 2010, 11:00-11:40

DFT trial wave functions for molecular QMC calculations

Martin Korth (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 10 March 2010, 11:40-12:00

Protein binding affinities from first principles

Danny Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Matching models across length scales

Gabor Csanyi (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Anomalous dispersion interactions between semiconducting wires

Alston Misquitta (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Multigrid method for density functional theory

Hatem Helal (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Dynamical relaxation to quantum equilibrium

Mike Towler (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Open Innovation - the future of scientific software engineering?

Mike Payne (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 27 January 2010, 11:40-12:00

First-principles study of a positron immersed in an electron gas

Neil Drummond (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 27 January 2010, 11:00-11:40

Textures of the polarisation field in ferroelectric nanowires

Emilio Artacho (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

Exchange, antisymmetry, and Pauli repulsion

Mike Towler (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Post-Cotunnite phase of TeO2

Gareth Griffiths (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

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

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Error cancellation in atomisation and chemical-reaction energies

Norbert Nemec (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 02 December 2009, 11:00-11:20

QMC studies of first row atoms and ions

Priyanka Seth (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

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

Csilla Varnai (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Self-consistent treatment of local correlation effects in magnetic nanostructures with ONETEP

David O'Regan (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 18 November 2009, 11:00-11:20

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

Edmund Kunji (MRC Mitochondrial Biology Unit).

TCM Seminar Room, Cavendish Laboratory.

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

More random results from structure searching

Richard Needs (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Modelling proteins using coarse-grained techniques

William Belfield (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Some ideas for calculating phase diagrams for interacting electrons

Roger Haydock (TCM / Oregon).

TCM Seminar Room, Cavendish Laboratory.

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

QMC and the 1D electron gas

Robert Lee (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Understanding anomalous thermal expansion and negative thermal expansion

Martin Dove (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 07 October 2009, 11:30-12:00

A general backflow transformation

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Localisation tensor

Bohshiang Jong (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Diffusion Monte Carlo: exponentially inefficient for large systems?

Norbert Nemec (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 17 June 2009, 11:00-11:40

Game of Life in Slater determinant space

Ali Alavi (CUC3).

TCM Seminar Room, Cavendish Laboratory.

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

Bulk diffusion in alumina: solving the corundum conundrum

Nick Hine (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 03 June 2009, 11:00-11:40

First-principles study of a quasicrystalline molecular material

Mark Robinson (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 20 May 2009, 11:40-12:00

Bridging the gap: Gaussian Approximation Potential

Albert Bartok-Partay (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Surface acidity from first principles: the water-quartz interface

Marialore Sulpizi (CUC3).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 April 2009, 11:40-12:00

Quasiparticle effective mass of the two-dimensional homogeneous electron gas

Neil Drummond (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 April 2009, 11:00-11:40

ONETEP-PBSA: Application to G-quadruplex DNA stability

Danny Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 March 2009, 11:40-12:00

BEC-BCS crossover in ultracold atoms using quantum Monte Carlo (2 years later...)

Andrew Morris (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 11 March 2009, 11:00-11:40

A Gaussian approximation potential for metals

Gabor Csanyi (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Quantum critical itinerant ferromagnetism

Gareth Conduit (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Accelerating large DFT calculations using auxiliary density functionals

Phil Hasnip (York).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 18 February 2009, 11:00-11:30

Liquid argon from first principles, a suicidal choice of project

Emilio Artacho (Earth Sciences).

TCM Seminar Room, Cavendish Laboratory.

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

Dynamics of solid catalytic particles during carbon nanotube growth

Felipe Cervantes Sodi (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

Intermolecular interactions using perturbation theory

Alston Misquitta (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Coming soon to the HPCS...

Mike Payne (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

All-electron quantum Monte Carlo using Slater-type orbitals

Norbert Nemec (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 14 January 2009, 11:00-11:40

Point defects in alumina

Note unusual time

Matthew Foulkes (Imperial College).

TCM Seminar Room, Cavendish Laboratory.

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

Linear scaling algorithms: applicability, accuracy and scalable implementation

Note unusual time

Vincent Sacksteder (Asia Pacific Center for Theoretical Physics).

TCM Seminar Room, Cavendish Laboratory.

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

Efficient factorisation of the nonlocal van der Waals density functional

Jose Soler (Universidad Autonoma, Madrid).

TCM Seminar Room, Cavendish Laboratory.

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

DFT exploration of photoinduced linkage isomers

Anthony Phillips (SMF).

TCM Seminar Room, Cavendish Laboratory.

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

Empirical pseudopotentials?

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Bending modes, elastic constants and mechanical stability of graphitic systems

Gianluca Savini (University of Sussex).

TCM Seminar Room, Cavendish Laboratory.

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

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

Csilla Varnai (Engineering).

TCM Seminar Room, Cavendish Laboratory.

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

O(N) DFT+U with ONETEP - Towards a linear-scaling ab initio treatment of local correlation effects

David O'Regan (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 19 November 2008, 11:20-11:40

Currents in carbon nanotubes

Mikhail Kibalchenko (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Band-resolved analysis of linear and nonlinear optical properties

Shyong Chen (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 05 November 2008, 11:40-12:00

A general Jastrow factor

Pablo Lopez Rios (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

What I did on my summer holidays: graphene-based solution gate FETs as pH sensors

Danny Cole (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 22 October 2008, 11:40-12:00

QMC calculations on biexcitons in bilayer systems

Robert Lee (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Determining the atomic structure of an amyloid fibril

Mark Robinson (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Minimal parameter implicit solvent model for electronic structure calculations

Hatem Helal (TCM).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 08 October 2008, 11:40-12:00

A QMC study of the homogeneous electron gas

Graham Spink (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

Phonon renormalisation and electron-phonon coupling in doped single- and bi-layer graphene

Stefano Piscanec (Engineering).

TCM Seminar Room, Cavendish Laboratory.

Wednesday 08 October 2008, 11:00-11:20

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

Michael Moseler (Fraunhofer-Institut fuer Werkstoffmechanik).

TCM Seminar Room, Cavendish Laboratory.

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

Atomic espionage: J-resolved NMR spectroscopy

Dr. Jonathan Yates (TCM).

TCM Seminar Room, Cavendish Laboratory.

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

The ab initio multiscale approach to a lightning rod

Gábor Csányi (TCM).

Venue to be confirmed.

Wednesday 30 November 2005, 11:00-12:00