Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
Strongly Correlated Electrons
2018-07-19 v1 Materials Science
Abstract
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We introduce the theory and formalism behind this framework, briefly discuss the key technical steps that turn it into an effective and practical computational method, present several illustrative results, and conclude with comments on the prospects of ab initio computation by this framework.
Cite
@article{arxiv.1807.06688,
title = {Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo},
author = {Shiwei Zhang},
journal= {arXiv preprint arXiv:1807.06688},
year = {2018}
}
Comments
Chapter in: W. Andreoni, S. Yip (eds.) Handbook of Materials Modeling. Springer, Cham