Auxiliary Field Quantum Monte Carlo - AFQMC with Multi Slater Wavefunctions

Explore auxiliary field quantum Monte Carlo (AFQMC) with multi Slater wavefunctions in this 46-minute lecture by Sandeep Sharma from the University of Colorado, Boulder. Delve into an algorithm that allows for the use of multi Slater wavefunctions as trial states in AFQMC, with a focus on how it reduces computational costs as the number of determinants increases. Examine the application of highly accurate trial wavefunctions for calculating properties beyond energies. Investigate methods for evaluating exchange matrices in self-consistent field calculations on large systems, addressing the bottleneck in hybrid DFT and Hartree-Fock calculations. Cover topics such as basis functions, integrals, Coulomb and exchange operators, tensor hypercontraction, and the sign problem in AFQMC. Gain insights into practical implementations, algorithmic details, and recent results in this advanced quantum mechanics presentation from IPAM's Monte Carlo and Machine Learning Approaches in Quantum Mechanics Workshop.

Introduction
In practice
Algorithm
Basis functions
Integrals
Coulomb
Exchange operator
N cube
Reducing the cost
Tensor hypercontraction
Finding size
Summary
Results
Prefactors
Diffuse integrals
AFQMC
Sign problem