Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed remarkable growth, especially as a tool for electronic structure c...

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Veröffentlicht in:	Wiley interdisciplinary reviews. Computational molecular science Jg. 8; H. 5; S. e1364 - n/a
Hauptverfasser:	Motta, Mario, Zhang, Shiwei
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA Wiley Periodicals, Inc 01.09.2018 Wiley Subscription Services, Inc
Schlagworte:	ab initio methods auxiliary‐field quantum Monte Carlo back‐propagation computational quantum chemistry Computer applications Computer simulation constrained path approximation Density functional theory Electronic structure Frameworks importance sampling Materials information Materials science Materials technology Mathematical models Molecular structure Monte Carlo simulation phase problem phaseless approximation quantum many‐body computation quantum Monte Carlo methods Schrodinger equation sign problem Statistical methods Variation
ISSN:	1759-0876, 1759-0884
Online-Zugang:	Volltext
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