Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

TL;DR

This paper introduces the auxiliary-field quantum Monte Carlo (AFQMC) method, a stochastic computational approach for solving the Schrödinger equation across various physical systems, emphasizing its theoretical foundation and practical potential.

Contribution

The paper develops the formal theory of AFQMC and demonstrates its effectiveness as a practical ab initio computational method for electronic structure calculations.

Findings

AFQMC provides accurate solutions for atoms, molecules, and solids.

The method is computationally feasible and scalable.

Illustrative results showcase AFQMC's potential for ab initio calculations.

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.