Elements of Electronic Structure Calculations - HF and DFT - IPAM at UCLA

Explore the fundamental concepts and methodologies of modern electronic structure calculations in this 43-minute lecture by Kieron Burke from the University of California, Irvine. Delve into Hartree-Fock (HF) and Density Functional Theory (DFT) approaches, assuming elementary knowledge of quantum mechanics. Discover key topics such as the basic electronic structure problem, ground-state energy dominance, single-particle basis sets, and performance considerations. Gain insights into advanced techniques like Quantum Monte Carlo and Green's function approaches. Examine the Hohenberg-Kohn theorems and their implications for DFT. Investigate practical applications of DFT, including orbital-free and time-dependent variations, and understand the challenges posed by delocalization errors. Enhance your understanding of quantum mechanics and its applications in electronic structure calculations through this comprehensive tutorial presented at IPAM's Advancing Quantum Mechanics with Mathematics and Statistics event.

Intro
Basic problem
Basic Electronic Structure Problem
Dominance of ground-state energy
Single-particle basis sets
Performance
Modern quantum chemistry
Quantum Monte Carlo
Green's function approaches
Hohenberg-Kohn theorems (1964)
Cool DFT applications
Orbital-free DFT
Time-dependent DFT
Delocalization error