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Electronic structure discussions

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Two up spin atoms and one down spin atom in a trap. The solid red surface shows the strength of pairing and the excess up spin density by the blue net. Image courtesy of P.O. Bugnion, and G.J. Conduit.

The Electronic Structure Discussion Group (ESDG) is an informal meeting of researchers from the Cavendish Laboratory Theory of Condensed Matter (TCM) group and the Cambridge University Centre for Computational Chemistry (CUC3), together with their colleagues from the Earth Sciences (ES), Engineering (Eng) and Materials Science and Metallurgy (MSM) departments at Cambridge University. We have expanded this group in 2020 to include many members from outside Cambridge, as we are now a virtual lecture series!

ESDG meetings are intended to promote the exchange of ideas between scientists who develop or use techniques such as density functional theory, quantum Monte Carlo, or quantum chemistry methods. Suitable subjects for presentations at ESDG meetings might include the development of novel electronic structure methods with greater accuracy or wider applicability, or the application of such methods to systems of scientific or technological importance, though we do encourage talks on any topic that people think may be of general interest to such an audience. The ESDG is currently organized by Angela Harper (TCM) and Dr. Chuck Witt (Materials). Please contact them if you wish to volunteer for a talk, or if you have any questions or comments.

Each ESDG talk will last approximately 30 minutes. The talk will be research based, typically an overview of a recent or current project. It is encouraged that some emphasis is placed on current difficulties and future directions. The final slide should present on-going tasks and open questions in order to stimulate discussion.

The schedule, along with previous talks, can be found below.

ESDG meetings are typically on Wednesdays at 11:30am virtually on Zoom and the Zoom details will be emailed to the mailing list in advance. To join the mailing list, contact the organisers.

ESDG Talk Schedule and Archive

Speaker Title Date
Easter 2021
Giovanni Cantele (CNR-SPIN) Electronic properties and structural relaxation of twisted bilayer graphene: insights from large-scale first principles calculations May 5th
Danny Bennett Electrically tunable stacking domains and ferroelectricity in Moiré superlattices May 12th
Stephen Elliott Hyperbonding in chalcogenides: origin of the electronic property contrast in phase-change memory materials Postponed
Beatriz G. del Rio (Georgia Tech) Machine learning as a solution to the electronic structure problem May 26th (4pm)
Bo Peng Non-Abelian braiding of phonons in layered silicates June 2nd
Natalie Holzwarth (Wake Forest Uni.) First principles simulations of electrolyte materials with a view toward all solid state battery technology June 9th (4pm)
Stepan Tsirkin (University of Zurich) Systematic study of magnetotransport responses with Berry-Boltzmann equations and Wannier functions June 16th
Lent 2021
James Shee (UC Berkeley) A chemical perspective on electron correlation in transition metal complexes 27th January (4pm)
Chang Woo Myung How to be a solid yet more fluid than a fluid? 3rd February
Ziheng Lu First-Principles Search for Battery Electrodes 10th February
Julia Schumann Periodic Trends in Adsorption Energies around the Single-Atom Alloy Active Site 17th February
Phil Hasnip (York) A sound idea: engineering phonons to convert heat into electricity 24th February
Andrea Zen The challenge to deliver high accuracy for material science on large computer simulations 3rd March
Dave Drabold (Ohio University) Space projected electrical conductivity and spectral properties of the conduction matrix 10th March (4pm)
Michael Rutter Charges and Dipoles in Periodic Systems: Here Be Dragons 17th March
Michaelmas 2020
Ryan McCarty (UC Irvine) Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities 14th October (4pm)
Antonios Alvertis Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion 21st October
Gunnar Lange Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2 28th October
Christoph Schran (UCL) Letting the machines vote: Committee neural network potentials control generalization errors and enable active learning 4th November
Prof. Volker Heine FRS Understanding the Peculiarities of Metallic Bonding 11th November
Karolina Milowska Amphipathic Nature of Graphene Flakes 18th November
Bo Peng Tunable photostriction of halide perovskites controlled by light: Light-induced lattice expansion or light-induced lattice contraction? 25th November
Mark Johnson Exploring the vibrational properties of anharmonic crystals 2nd December
Speaker Title Date
Michaelmas 2019
Nakano Kosuke (SISSA) Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations and a workflow system for QMC optimizations 4th September
David O'Regan (Trinity College Dublin) Towards automated self-correction of approximate DFT using first-principles Hubbard U and Hund's J parameters 6th September **14:15**
Ryo Maezono (JAIST) Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions 11th September
Angela Harper Amorphous Al2O3 from atomic layer deposition 9th October
Danny Bennett First order insulator-metal transition at the LaAlO3 / SrTiO3 interface 16th October
Prof. Gheorghe Lucian Pascut Combining DFT with dynamical mean field theory in order to study strongly correlated systems 22nd October **14:15**
Michael Hutcheon Exchange-diffusion Monte Carlo 23rd October
Tobias Schaich An analytic model of surface waveguide discontinuities using the Wiener-Hopf method 30th October
Alan Bowman Approaches to modelling organic/inorganic interfaces, with an example of a Tetracene/Metal halide perovskite interface 13th November
Bora Karasulu First-principles Investigation of Solid Electrolytes for All-Solid-State Batteries (ASSBs) 20th November
James Darby Symmetry in Crystal Structure Prediction 4th December
Lent 2020
Ivona Bravić Optical excitations in layered semiconductors - the case of BiI3 15th January
Jack Whaley-Baldwin Structure searching and longitudinal-transverse mode coupling in sulfur 22nd January
Jessica Halliday Forces in TDDFT with a moving basis set 29th January
Alex Wade Exploring chemical space for computational drug discovery 5th February
Antonios Alvertis An ab initio approach for exciton-photon interactions in molecular crystals 12th February
Can Koçer Quasi-1D Lithium-ion dynamics in high-rate complex oxide battery electrodes 19th February
Michele Simoncelli Thermal transport beyond Fourier, and beyond Boltzmann 26th February
Bo Peng Topological phonons in ferroelectrics switched by light 4th March
Easter 2020 via Zoom!
Patrick Taylor An atomistic approach to modelling the creep strength of single crystal Ni superalloys 6th May
Shiyu Deng Structural and Magnetic Phase Transformation in Van der Waals Materials 13th May
Yuchen Hu Using DFT to calculate thermal properties of GST materials 20th May
Chuck Witt Orbital-free density functional theory with nonlocal kinetic energy functionals 27th May
Matthew Colbrook Algorithms to compute spectral properties of operators on Hilbert spaces 3rd June
Bo Peng Universal exfoliation of 2D materials 10th June
Research talk Journal talk Date
Michaelmas 2018
  Bartomeu Monserrat   Nick Woods 3 October
Gareth Conduit
Matt Evans 10 October
Can Kocer Joseph Nelson 17 October
Pere Alemany Mark Johnson 24 October
Pavao Santak Karolina Milowska 31 October
Fabiana Da Pieve Angela Harper 7 November
Stephanie Mack --- 16 November
Antonis Alvertis Michael Hutcheon 21 November
Danny Bennett Alice Shipley   28 November  
Lent 2019
Gareth Cornish --- 23 January
Andrew Fowler --- 30 January
Joseph Prentice --- 6 Febuary
Mike Entwistle --- 13 Febuary
Bo Peng --- 20 Febuary
Eszter Szekely --- 27 Febuary
Speaker Title Date
Michaelmas 2016
Joseph Nelson A short introduction to the ESDG [slides] 5th October
Carla Verdi (Oxford) Fröhlich electron-phonon coupling from first principles: theory and applications 5 October
Fabiano Corsetti (Imperial) Doping-dependent screening of adatoms in graphene from first-principles multiscale simulations 19th October
Hisao Nakamura (AIST, Japan) First-principles non-equilibrium transport simulation to nano-electronics devices: Topological super-lattice PCM and HfOx ReRAM cells 9th November
Sam Azadi (Imperial) Nature of the Metalization Transition in Solid Hydrogen 30th November
Edgar Engel From zeolite nets to (meta-) stable ice structures: a theoretical study 7th December
Joseph Prentice First-principles anharmonic calculations and the dynamic Jahn-Teller effect 7th December
Cheol-Hwan Park (Seoul National University) Spin-orbit coupling, photoemission and light absorption from first-principles calculations 14th December
Lent 2017
Roberta Pigliapochi (Chemistry) Combined first principles and experimental NMR of paramagnetic materials - application to LiTi(x)Mn(2-x)O4 cathode material 18th January
Stefano Baroni (SISSA) Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics 23rd February
Konstantinos Konstantinou (Chemistry) Atomistic modelling of excited states and luminescence in sodium silicate glass 15th March
Speaker Title Date
Michaelmas 2015
Gabriel Constantinescu Multi-purpose Black-Phosphorus/hBN heterostructures 4th November
Max Veit (Engineering) Machine learning potentials for molecular liquids 11th November
Joseph Nelson High pressure structure searching: calcium oxides under mantle conditions 25th November
Samuel Smith The generation of free charges in efficient organic solar cells 25th November
Aron Cohen (Chemistry) The exact functional of density functional theory 2nd December
Lent 2016
Tim Zuehlsdorff Computing solvent effects on electronic excitations with linear-scaling TDDFT 13th January
Edward Tait Investigating Defective Anatase Surfaces Using Linear Scaling Density Functional Theory 13th January
Edgar Engel Ice surfaces – Surface energies and proton-ordering 27th January
Joseph Prentice Improving anharmonic vibrational calculations from first principles 27th January
Rob Baldock Nested sampling with Hamiltonian Monte Carlo 3rd February
Livia Bartók-Pártay (Chemistry) High-throughput calculation of phase diagrams with nested sampling 3rd February
Bartomeu Monserrat (TCM, Rutgers) Many-body effects on electron-phonon coupling 10th February
Robert Paton (Oxford) Computational Designs for Homogeneous Catalysts for Chemo-, Regio- and Stereoselectivity 24th February
Danny Cole Electronic Structure Aided Drug Discovery 9th March
Thomas Whitehead The ν Jastrow factor [slides] 9th March
Saki Shinoda (Part II) Incorporating prior information into global search for improved structure prediction 9th March
Easter 2016
Pablo Lopez-Rios Control variate method for vibrational corrections in DFT 6th April
Jonathan Lloyd-Williams Thermal expansion of graphene beyond the quasiharmonic approximation [ 6th April
Yannick Gillet (Université catholique de Louvain) First-Principles Study of Frequency-Dependent Resonant Raman Scattering 27th April
Sinisa Vukovic Applied CAMD in Development of Adsorbents for Extraction of Uranium from Seawater 11th May
Paulo Medeiros Encapsulation of 1D crystals inside carbon nanotubes 25th May
Georgios Tritsaris Two theoretical approaches to nanostructured interfaces 6th July
Speaker Title Date
Michaelmas 2014
Mike Towler Molecular excited states and QMC 8th October
Robbie Bennett (Materials) Comparing site occupancy calculations with experimental observations 8th October
Cedric Weber (Kings College London) Quantum many body effects in transition metal molecules? 22nd October
Bartomeu Monserrat-Sanchez Thermal effects in NMR 22nd October
Valerie Vaissier (Imperial College London) 2D molecular self assembly - quantifying electrostatic interactions in monolayers of charged molecules with CDFT 5th November
Jian-Hao Li Tracing potential energy surfaces of electronic excitations via their transition origins: application to oxirane 5th November
Jonathan Lloyd-Williams Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures 12th November
Robbie Bennett Comparing site occupancy calculations with experimental observations 12th November
Jawad Al-Saei (Imperial College London) Theory and simulation of electronic and optical properties of thin film BaxSr1-xTiO3 19th November
Dan Jones Noncollinear magnetism and spin-orbit coupling 4th March
James Shepherd (Rice University) Making quantum chemistry work for metals 3rd December
Gabriel Constantinescu Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures 3rd December
Lent 2015
Edgar Engel Electron-phonon coupling and the vibrational averaging over proton-orderings in ice 14th January
Gabriella Graziano (Cambridge Graphene Centre) The role of van der Waals interactions and nuclear quantum effects in soft layered materials 14th January
Martin Mayo Ab initio study of phosphorus anode for lithium and sodium-ion batteries 28th January
José María Escartín Esteban Towards time-dependent current density functional theory in real time 28th January
Corentin Morice Emergent phenomena in the BiS2 family of superconductors from first principles 11th February
Robert Baldock Classical statistical mechanics with nested sampling 11th February
Joseph Prentice Anharmonic vibrations and the neutral vacancy in diamond and silicon 25th February
Joseph Nelson Superconductivity in high-pressure phases of hydrogen sulfides 25th February
Edward Tait Linear scaling DFT for the investigation of defective oxide nanomaterials 11th March
Tim Zuehlsdorff Computing optical properties of large systems: linear-scaling time-dependent density functional theory (LS-TDDFT) in ONETEP 11th March
Thomas Whitehead Pseudopotentials for a dipolar ultracold atomic gas [slides] 18th March
Marina Filip (Oxford) Electronic structure and computational design of hybrid lead-iodide perovskites 18th March
Easter 2015
Nicholas Worth Xenon oxides under pressure 8th April
Shane Lawrence Quantum methods in bioluminescence imaging and analysis 8th April
Yutian Wu Time-dependent density functional theory: past and future 22nd April
Darren Valentine (Chemistry) First-principles investigation into surfaces of lithium-ion battery silicon anodes 22nd April
Tim Green (Oxford) Prediction of NMR J-coupling in condensed matter 22nd April
David Turban Singlet fission in pentacene dimers 6th May
Pablo Lopez Rios Correcting the heavy-tailed local energy distribution in QMC 6th May
Georg Schusteritsch (UCL) Interfacial materials and interface structure prediction: an ab initio random structure searching approach 20th May
Miguel Martinez-Canales (Edinburgh) Dirac cones in two-dimensional borane? 3rd June
Martin Uhrin (EPFL) Materials beyond the periodic table: a high-throughput structure prediction study 16th June
Jonathan Lloyd-Williams Real space calculation of response functions using non-diagonal supercells [slides] 17th June
Johannes Lischner (Imperial) Understanding interacting many-particle systems: accurate theories for liquids and electronic excitations in solids 17th June
Nicholas Blunt (Chemistry) Excited-state calculations in FCIQMC 1st July

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