Towards Routine Orbital-free Large-Scale Quantum-Mechanical Modelling of Materials
Videos from IASM Workshop
Sam Trickey, University of Florida
Monday Sep 9, 2024 09:30 - 10:15
Meeting Exchange-Correlation Challenges in Orbital-free DFT
Michele Pavanello, Rutgers University - Newark
Monday Sep 9, 2024 10:40 - 11:15
Orbital-Free TDDFT Unleashed
Andrew Wibowo-Teale, University of Nottingham
Monday Sep 9, 2024 11:15 - 11:45
Using the Kato Cusp Condition to Improve Semi-local OF-DFT Functionals
Olga Lopez-Acevedo, University of Antioquia
Monday Sep 9, 2024 13:45 - 14:15
Large-Z Methodology Applied to Kinetic Functional Development
Kai Luo, Nanjing University of Science and Technology
Monday Sep 9, 2024 14:15 - 14:45
Semilocal Kinetic Functional for Atoms and Diatoms
Paul Ayers, McMaster University
Monday Sep 9, 2024 15:00 - 15:30
Renormalization Approaches for Kinetic Energy Functionals
Carlos Cardenas, University of Chile
Monday Sep 9, 2024 15:30 - 16:00
How Hard is It to Predict the Kohn-Sham Kinetic Energy Density for a Prototype Potential Using Deep Neural Networks?
Wenhui Mi, Jilin University.
Monday Sep 9, 2024 16:15 - 17:00
Orbital-Free Methods & Software Development for Large-Scale First-Principles Simulations
Weitao Yang, Duke University
Tuesday Sep 10, 2024 09:30 - 10:15
Ground and Excited State Potential Functional Theory: A Convenient Approach for and A Challenge to Orbital-Free DFT
Chunying Rong, Hunan Normal University
Tuesday Sep 10, 2024 10:45 - 11:15
Development and Applications of the Density-Based Theory of Chemical Reactivity
Julia Contreras-Garcia, Sorbonne Université
Tuesday Sep 10, 2024 11:15 - 11:45
Insight into electronic organization, energies and properties (including superconductivity) from the kinetic energy density
Shengjun Yuan, Wuhan University
Tuesday Sep 10, 2024 13:45 - 14:15
Large-Scale Ab Initio Methods Based on Wave Propagation
Wei Hu, University of Science and Technology of China
Tuesday Sep 10, 2024 14:15 - 14:45
Discontinuous Galerkin Hartree-Fock: Predicting Accurate Electronic Structures of Complex Metallic Systems with Milions of Atoms on Exascale Sunway Supercomputer
William Dawson, RIKEN
Tuesday Sep 10, 2024 15:00 - 15:30
O(N) KS-DFT and Its Intersection with the Orbital-Free DFT
Youqi Ke, ShanghaiTech University
Tuesday Sep 10, 2024 15:30 - 16:00
Random orbital based Green's function method: probing the density matrix of large-scale material and device
Johann Luder, National Sun Yat-sen University
Wednesday Sep 11, 2024 09:30 - 10:00
A Comprehensive Materials Database for Orbital-Free Density Functional Theory Developments
Alberto Vela, Cinvestav-Zacatenco
Wednesday Sep 11, 2024 10:00 - 10:30
Application of Machine Learning to Conformational Analysis and Molecular Assembly
Dongbo Zhao, Yunnan University
Wednesday Sep 11, 2024 10:45 - 11:15
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates
Pengwei Zhao, Peking University
Wednesday Sep 11, 2024 11:15 - 11:45
Machine Learning Orbital-Free Density Functional Theory for Atomic Nuclei
Luis Rincon, Universidad San Francisco de Quito
Thursday Sep 12, 2024 09:30 - 10:00
Semi-local Kinetic Energy Density Functionals using Kolmogorov-Arnold Networks
Sergei Manzhos, Tokyo Institute of Technology
Thursday Sep 12, 2024 10:00 - 10:30
Kinetic Energy Density-Based Machine Learning Models of Kinetic Energy Using Gradient Expansion Based Features
Shubin Liu, University of North Carolina at Chapel Hill
Thursday Sep 12, 2024 10:45 - 11:15
Harnessing Chemical Understanding with Wave Function Theory, Density Functional Theory, Machine Learning, and Quantum Computers
Liang Sun, Peking University
Thursday Sep 12, 2024 11:15 - 11:45
Machine Learning Assisted Kinetic Energy Density Functionals Implemented in ABACUS
Cherif Matta, Mount Saint Vincent University
Thursday Sep 12, 2024 13:45 - 14:30
Electron Localization-Delocalization Matrices (LDMs): A Powerful Predictive Molecular Descriptor
Fabio Della Sala, Consiglio Nazionale delle Ricerche
Thursday Sep 12, 2024 15:00 - 15:30
The critical frequency in Quantum Hydrodynamic Theory
Guido von Rudorff, University of Kassel
Thursday Sep 12, 2024 15:30 - 16:00
Alchemical Derivatives for Orbital-Free Energies
Paul Popelier, University of Manchester
Thursday Sep 12, 2024 16:00 - 16:30
FFLUX: a Force Field Based on an Electron-Density Based Energy-Decomposition
Martin-Isbjoern Trappe, Centre for Quantum Technologies, National University of Singapore
Friday Sep 13, 2024 09:30 - 10:00
Orbital-Free Density-Potential Functional Theory for Electronic Structure
Yongshuo Chen, Jilin University
Friday Sep 13, 2024 10:00 - 10:20
Fast and Stable Framework for Nonlocal Kinetic Energy Density Functional Reconstruction in OF-DFT Calculations
Kulbir Ghuman, Université INRS
Friday Sep 13, 2024 10:35 - 11:05
Advanced Computational Modelling for Energy Applications
Cheng Ma, Jilin University
Friday Sep 13, 2024 11:05 - 11:30
Nonlocal Free-Energy Density Functional Enables a Broad Range of Warm Dense Matter Simulations via ATLAS
Special Notice:
The videos for IASM workshop 24w5171 are available here: http://videos.birs.ca/2024/24w5171/.
