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1 upcoming talk and 56 talks in the archive.

Lennard-Jones Centre

Fully non-linear neuromorphic computing with linear wave scattering

UserClara Wanjura, Max Planck Institute for the Science of Light, Germany.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 11 November 2024, 14:30-15:00

Lennard-Jones Centre

A tour of the MaZe for classical modeling of supercapacitors

UserSara Bonella, EPFL.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 11 November 2024, 14:00-14:30

Lennard-Jones Centre

Characterizing the electrical double layer at oxide-electrolyte interfaces using machine learning potential simulations

UserProf. Annabella Selloni, Princeton University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 04 November 2024, 14:30-15:00

Lennard-Jones Centre

Anisotropic machine learning representations for coarse-graining

UserArthur Lin, University of Wisconsin–Madison.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 21 October 2024, 14:30-15:00

Lennard-Jones Centre

ML-MIX: A Package for Seamless Spatial Potential Mixing Inside LAMMPS

UserFraser Birks, University of Warwick.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 21 October 2024, 14:00-14:30

Lennard-Jones Centre

Effective phonons for finite-temperature Raman spectroscopy from first principles: GaN and BaZrS3

UserDr. Florian Knoop, Linköping University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 10 June 2024, 14:30-15:00

Lennard-Jones Centre

Decomposition of Response Tensors Using Point Group Representations

UserTuran Birol, Department of Chemical Engineering and Materials Science, University of Minnesota, USA.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 10 June 2024, 14:00-14:30

Lennard-Jones Centre

Advanced materials modeling using extended Hubbard functionals

UserIurii Timrov, Paul Scherrer Institut (PSI).

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 20 May 2024, 14:30-15:00

Lennard-Jones Centre

High-throughput computational thermodynamics: a unique insight into the potential energy surface

UserLivia Bartok-Partay, University of Warwick.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 20 May 2024, 14:00-14:30

Lennard-Jones Centre

Advanced materials modeling using extended Hubbard functionals

UserIurii Timrov, Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockWednesday 15 May 2024, 14:30-15:00

Lennard-Jones Centre

Phonons for high-throughput phase diagram prediction from ephemeral data-derived potentials

UserPascal Salzbrenner, University of Cambridge.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 May 2024, 14:30-15:00

Lennard-Jones Centre

Towards the Next Generation of Spintronics: Transport in Van der Waals Antiferromagnets

UserLishu Zhang, Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich, Germany.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 May 2024, 14:00-14:30

Lennard-Jones Centre

Coexistence of Ion Diffusion and Superconductivity in Hydrides

UserHaoran Chen, Peking University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 29 April 2024, 14:30-15:00

Lennard-Jones Centre

Merging Quantum Chemistry and Machine Learning for More Accurate Computational Models

UserProf. Geoffrey Hutchison, University of Pittsburgh.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 29 April 2024, 14:00-14:30

Lennard-Jones Centre

Tensor-Reduced Atomic Density Representations

UserJames Darby, University of Warwick.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 11 March 2024, 14:30-15:00

Lennard-Jones Centre

Physically constrained machine learning: from single-particle Hamiltonians to electronic excitations

UserJigyasa Nigam ( Swiss Federal Institute of Technology Lausanne (EPFL)).

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 04 March 2024, 14:30-15:00

Lennard-Jones Centre

The stochastic self-consistent harmonic approximation (SSCHA): a non-perturbative method for incorporating quantum and anharmonic effects into nuclei dynamics from first principles

UserRaffaello Bianco, University of Modena and Reggio Emilia.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 04 March 2024, 14:00-14:30

Lennard-Jones Centre

Electron-phonon and phonon-electron coupling

UserSamuel Poncé, Université catholique de Louvain.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 26 February 2024, 14:30-15:00

Lennard-Jones Centre

Understanding strongly correlated quantum materials using embedded dynamical mean-field theory

UserKhandker F. Quader, Department of Physics, Kent State University, USA.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 26 February 2024, 14:00-14:30

Lennard-Jones Centre

Dynamical mean-field theory and its applications in correlated transition-metal oxides.

UserDr. Liang Si, Northwest University and TU Wien.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 12 February 2024, 14:30-15:00

Lennard-Jones Centre

Creating chemical-reaction movies based on automated modeling

UserDr. Dóra Papp, University of Szeged.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 12 February 2024, 14:00-14:30

Lennard-Jones Centre

Neural functional theory for inhomogeneous (non-)equilibrium fluids

UserFlorian Sammüller, University of Bayreuth.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 February 2024, 14:30-15:00

Lennard-Jones Centre

ML-guided Materials Discovery

UserJanosh Riebesell, University of California, Berkeley.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 February 2024, 14:00-14:30

Lennard-Jones Centre

Exploring the Intersection Seam: Insights into Photochemical Properties

UserProf. Elisa Pieri, University of North Carolina at Chapel Hill.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 22 January 2024, 14:30-15:00

Lennard-Jones Centre

Microscopic Mechanism of Thermally Induced Ordered-Disordered Phase transitions in Zeolitic Imidazolate Frameworks Revealed via Molecular Dynamics and Machine Learning Techniques

UserProf. Rocio Semino, Sorbonne University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 22 January 2024, 14:00-14:30

Lennard-Jones Centre

Embedding with auxiliary particles for strongly correlated materials

UserCarlos Mejuto-Zaera, International School for Advanced Studies, SISSA.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 November 2023, 14:30-15:00

Lennard-Jones Centre

Quantum Simulations and Topology in out-of-equilibrium Floquet Systems

UserF. Nur Ünal, University of Cambridge.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 November 2023, 14:00-14:30

Lennard-Jones Centre

Adding functionality to machine-learning potentials: going beyond accuracy and speed

UserMiguel Caro, Aalto University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 20 November 2023, 14:30-15:00

Lennard-Jones Centre

Bilayer nickelate La3Ni2O7: interlayer electronic correlations and high-Tc superconductivity

UserSiheon Ryee, Institute of Theoretical Physics, University of Hamburg, Germany.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 20 November 2023, 14:00-14:30

Lennard-Jones Centre

Ion migration in halide perovskites

UserBo Cai, Nanjing University of Posts and Telecommunications.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 November 2023, 14:30-15:00

Lennard-Jones Centre

A different perspective on charge disproportionation/order probed by resonant X-ray scattering experiments: Insights from dynamical mean field theory

UserG. Lucian Pascut, Stefan Cel Mare University (USV), Suceava, Romania.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 November 2023, 14:00-14:30

Lennard-Jones Centre

Machine learning for molecular design of plasmonic nanosystems

UserZsuzsanna Koczor-Benda, University of Warwick.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 November 2023, 14:30-15:00

Lennard-Jones Centre

Modelling Solution Chemistry

UserProf. Maren Podewitz, Institute of Materials Chemistry, TU Wien, Austria..

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 November 2023, 14:00-14:30

Lennard-Jones Centre

Advances in realistic materials modeling with the DFT+DMFT approach

UserSophie Beck, Flatiron institute, USA.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 23 October 2023, 14:30-15:00

Lennard-Jones Centre

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

UserMarloes Arts, University of Copenhagen, Denmark.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 23 October 2023, 14:00-14:30

Lennard-Jones Centre

Different charge density waves in emergent kagome materials

UserHengxin Tan, Weizmann Institute of Science, Rehovot, Israel.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 16 October 2023, 14:30-15:00

Lennard-Jones Centre

New 'low-cost' electronic structure methods for large systems

UserProf. Stefan Grimme, University of Bonn.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 16 October 2023, 14:00-14:30

Lennard-Jones Centre

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

UserElena Gelzinyte, University of Cambridge.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 12 June 2023, 14:00-14:30

Lennard-Jones Centre

Excited states properties of materials from many-body perturbation theory

UserMyrta Grüning, Queen's University Belfast.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 June 2023, 14:30-15:00

Lennard-Jones Centre

Real-time Subspace Methods for Hamiltonian Eigenvalue Estimation on Quantum Hardware

UserKatie Klymko, NERSC .

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 June 2023, 14:00-14:30

Lennard-Jones Centre

Solvated electron from first principles and machine learning

UserDr Jinggang Lan, École Polytechnique Fédérale de Lausanne.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 15 May 2023, 14:30-15:00

Lennard-Jones Centre

A quantum computing algorithm to speed up Metropolis sampling

UserProf. Guglielmo Mazzola, Institute for Computational Science, University of Zurich.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 15 May 2023, 14:00-14:30

Lennard-Jones Centre

Machine learning aided fast and accurate quantum chemistry for solvated molecules

UserProf Fang Liu, Emory University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 March 2023, 14:30-15:00

Lennard-Jones Centre

Structures and Quantum Effects of Short Hydrogen Bonds in Proteins

UserProf. Lu Wang, Department of Chemistry and Chemical Biology, Rutgers University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 March 2023, 14:00-14:30

Lennard-Jones Centre

Thermal properties of MOF5: a comparison of molecular dynamics and Wigner transport approaches

UserRaffaela Cabriolu, Norwegian University of Science and Technology (NTNU) .

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 February 2023, 14:30-15:00

Lennard-Jones Centre

Probing Realistic Water-2D Material Interfaces via Combined Quantum and Classical Simulations

UserAnanth Govind Rajan, Indian Institute of Science Bangalore, India.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 February 2023, 14:00-14:30

Lennard-Jones Centre

Machine learning for nanoporous materials design

UserProf. Mohamad Moosavi, Chemical Engineering, The University of Toronto.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 February 2023, 14:30-15:00

Lennard-Jones Centre

Machine learning methods for heterogeneous catalysis

UserProf Mie Andersen, Aarhus University, Denmark.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 February 2023, 14:00-14:30

Lennard-Jones Centre

Moving beyond screening via generative machine learning models

UserProf Taylor D. Sparks, Materials Science & Engineering, University of Utah.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 February 2023, 14:30-15:00

Lennard-Jones Centre

Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

UserProf Alexandre Tkatchenko, University of Luxembourg.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 February 2023, 14:00-14:30

Lennard-Jones Centre

High-performance predictions of electron and phonon transport from first-principles

UserJennifer Coulter, Harvard.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 23 January 2023, 14:30-15:00

Lennard-Jones Centre

Ab initio charge transport of ionic fluids: invariance principles and topological invariants

UserFederico Grasselli, EPFL.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 23 January 2023, 14:00-14:30

Lennard-Jones Centre

Simulating the binding of the pioneer transcription factor Oct4 to the nucleosome

UserDr Jan Huertas, Department of Chemistry, University of Cambridge.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 December 2022, 14:00-14:30

Lennard-Jones Centre

A weak convergence viewpoint on invertible coarse-graining

UserProf. Grant M. Rotskoff, Stanford.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 28 November 2022, 14:30-15:00

Lennard-Jones Centre

Exploring chemical reactions through automation and machine learning

UserProf. Fernanda Duarte, Department of Chemistry, University of Oxford.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 28 November 2022, 14:00-14:30

Lennard-Jones Centre

Clustering and learning reaction coordinates directly using atomic positions

UserProf Glen Hocky, New York University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 21 November 2022, 14:00-14:30

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