Large Scale Hybrid DFT Functionals - Fast Algorithms and Finite-Size Effects - IPAM at UCLA

Explore recent advancements in accelerating Density Functional Theory (DFT) calculations using hybrid functionals in this 51-minute lecture by Lin Lin from the University of California, Berkeley. Delve into the challenges of solving Hartree-Fock-like equations and examine the finite-size effects in periodic systems. Gain insights into fast algorithms, adaptive compression techniques, and convergence rates for large-scale hybrid DFT functionals. Understand the global convergence properties, fog exchange energy, and finance side effects associated with these calculations. Analyze the main results, including quadratic error forms and sharpness in the context of quantum mechanics. This talk, presented at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop, offers a comprehensive overview of cutting-edge research in computational quantum chemistry.

Intro
Hybrid DFT
Algorithm
Problems
Approaches
Results
The big idea
The procedure
Projection step
Application
Adaptive compression
Convergence rate
Global convergence
Two perspectives
Fog exchange energy
Finance side effect
Davids question
Davids answer
Main result
Quadratic over Quadratic
Quadratic error form
Sharpness
The weird way