2017/11/07 by Mario Motta, Shiwei Zhang · 3 citations
Physics and Astronomy · #physics.chem-ph #physics.comp-ph #quant-ph
paper · pdf · doi:10.1002/wcms.1364
published as WIREs Comput Mol Sci 2018, 8:e1364 · 22 pages, 11 figures
arxiv created 2017/11/07 · arxiv updated 2018/08/14
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. AFQMC has recently witnessed remarkable growth, especially as a tool for electronic structure computations in real materials. The method has demonstrated excellent accuracy across a variety of correlated electron systems. Taking the form of stochastic evolution in a manifold of non-orthogonal Slater determinants, the method resembles an ensemble of density-functional theory (DFT) calculations in the presence of fluctuating external potentials. Its computational cost scales as a low-power of system size, similar to the corresponding independent-electron calculations. Highly efficient and intrinsically parallel, AFQMC is able to take full advantage of contemporary high-performance computing platforms and numerical libraries. In this review, we provide a self-contained introduction to the exact and constrained variants of AFQMC, with emphasis on its applications to the electronic structure in molecular systems. Representative results are presented, and theoretical foundations and implementation details of the method are discussed.