Noncovalent Interactions by Quantum Monte Carlo

Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with...

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Bibliographic Details
Published in:Chemical reviews 2016-05, Vol.116 (9), p.5188-5215
Main Authors: Dubecký, Matúš, Mitas, Lubos, Jurečka, Petr
Format: Article
Language:English
Subjects:
Monte Carlo simulation
Quantum physics
Schrodinger equation
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Summary:Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions. Specific issues such as fixed-node error cancellation, construction of trial wave functions, and efficiency considerations that allow for benchmark quality QMC energy differences are described in detail. Comprehensive overview of articles covers QMC applications to systems with noncovalent interactions over the last three decades. The current status of QMC with regard to efficiency, applicability, and usability by nonexperts together with further considerations about QMC developments, limitations, and unsolved challenges are discussed as well.
ISSN:0009-2665
1520-6890
DOI:10.1021/acs.chemrev.5b00577