Towards Routine Orbital-free Large-Scale Quantum-Mechanical Modelling of Materials

Videos from IASM Workshop

, University of Florida
- 10:15
Meeting Exchange-Correlation Challenges in Orbital-free DFT
Watch video | Download video: 202409090930-Trickey.mp4 (82M)
, Rutgers University - Newark
- 11:15
Orbital-Free TDDFT Unleashed
Watch video | Download video: 202409091040-Pavanello.mp4 (108M)
, University of Nottingham
- 11:45
Using the Kato Cusp Condition to Improve Semi-local OF-DFT Functionals
Watch video | Download video: 202409091115-Wibowo-Teale.mp4 (57M)
, University of Antioquia
- 14:15
Large-Z Methodology Applied to Kinetic Functional Development
Watch video | Download video: 202409091345-Lopez-Acevedo.mp4 (39M)
, Nanjing University of Science and Technology
- 14:45
Semilocal Kinetic Functional for Atoms and Diatoms
Watch video | Download video: 202409091415-Luo.mp4 (61M)
, McMaster University
- 15:30
Renormalization Approaches for Kinetic Energy Functionals
Watch video | Download video: 202409091500-Ayers.mp4 (60M)
, University of Chile
- 16:00
How Hard is It to Predict the Kohn-Sham Kinetic Energy Density for a Prototype Potential Using Deep Neural Networks?
Watch video | Download video: 202409091530-Cardenas.mp4 (34M)
, Jilin University.
- 17:00
Orbital-Free Methods & Software Development for Large-Scale First-Principles Simulations
Watch video | Download video: 202409091615-Mi.mp4 (121M)
, Duke University
- 10:15
Ground and Excited State Potential Functional Theory: A Convenient Approach for and A Challenge to Orbital-Free DFT
Watch video | Download video: 202409100930-Yang.mp4 (68M)
, Hunan Normal University
- 11:15
Development and Applications of the Density-Based Theory of Chemical Reactivity
Watch video | Download video: 202409101045-Rong.mp4 (91M)
, Sorbonne Université
- 11:45
Insight into electronic organization, energies and properties (including superconductivity) from the kinetic energy density
Watch video | Download video: 202409101115-Contreras-Garcia.mp4 (66M)
, Wuhan University
- 14:15
Large-Scale Ab Initio Methods Based on Wave Propagation
Watch video | Download video: 202409101345-Yuan.mp4 (87M)
, University of Science and Technology of China
- 14:45
Discontinuous Galerkin Hartree-Fock: Predicting Accurate Electronic Structures of Complex Metallic Systems with Milions of Atoms on Exascale Sunway Supercomputer
Watch video | Download video: 202409101415-Hu.mp4 (126M)
, RIKEN
- 15:30
O(N) KS-DFT and Its Intersection with the Orbital-Free DFT
Watch video | Download video: 202409101500-Dawson.mp4 (80M)
, ShanghaiTech University
- 16:00
Random orbital based Green's function method: probing the density matrix of large-scale material and device
Watch video | Download video: 202409101530-Ke.mp4 (120M)
, National Sun Yat-sen University
- 10:00
A Comprehensive Materials Database for Orbital-Free Density Functional Theory Developments
Watch video | Download video: 202409110930-Luder.mp4 (42M)
, Cinvestav-Zacatenco
- 10:30
Application of Machine Learning to Conformational Analysis and Molecular Assembly
Watch video | Download video: 202409111000-Vela.mp4 (123M)
, Yunnan University
- 11:15
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates
Watch video | Download video: 202409111045-Zhao.mp4 (66M)
, Peking University
- 11:45
Machine Learning Orbital-Free Density Functional Theory for Atomic Nuclei
Watch video | Download video: 202409111115-Zhao.mp4 (107M)
, Universidad San Francisco de Quito
- 10:00
Semi-local Kinetic Energy Density Functionals using Kolmogorov-Arnold Networks
Watch video | Download video: 202409120930-Rincon.mp4 (45M)
, Tokyo Institute of Technology
- 10:30
Kinetic Energy Density-Based Machine Learning Models of Kinetic Energy Using Gradient Expansion Based Features
Watch video | Download video: 202409121000-Manzhos.mp4 (116M)
, University of North Carolina at Chapel Hill
- 11:15
Harnessing Chemical Understanding with Wave Function Theory, Density Functional Theory, Machine Learning, and Quantum Computers
Watch video | Download video: 202409121045-Liu.mp4 (140M)
, Peking University
- 11:45
Machine Learning Assisted Kinetic Energy Density Functionals Implemented in ABACUS
Watch video | Download video: 202409121115-Sun.mp4 (62M)
, Mount Saint Vincent University
- 14:30
Electron Localization-Delocalization Matrices (LDMs): A Powerful Predictive Molecular Descriptor
Watch video | Download video: 202409121345-Matta.mp4 (39M)
, Consiglio Nazionale delle Ricerche
- 15:30
The critical frequency in Quantum Hydrodynamic Theory
Watch video | Download video: 202409121500-DellaSala.mp4 (49M)
, University of Manchester
- 16:30
FFLUX: a Force Field Based on an Electron-Density Based Energy-Decomposition
Watch video | Download video: 202409121600-Popelier.mp4 (53M)
, Centre for Quantum Technologies, National University of Singapore
- 10:00
Orbital-Free Density-Potential Functional Theory for Electronic Structure
Watch video | Download video: 202409130930-Trappe.mp4 (39M)
, Jilin University
- 10:20
Fast and Stable Framework for Nonlocal Kinetic Energy Density Functional Reconstruction in OF-DFT Calculations
Watch video | Download video: 202409131000-Chen.mp4 (21M)
, Université INRS
- 11:05
Advanced Computational Modelling for Energy Applications
Watch video | Download video: 202409131035-Ghuman.mp4 (121M)
, Jilin University
- 11:30
Nonlocal Free-Energy Density Functional Enables a Broad Range of Warm Dense Matter Simulations via ATLAS
Watch video | Download video: 202409131105-Ma.mp4 (20M)

Special Notice:

The videos for IASM workshop 24w5171 are available here: http://videos.birs.ca/2024/24w5171/.