Noncovalent Interactions by Quantum Monte Carlo

被引：109

作者：

Dubecky, Matus ^{[1
]}

Mitas, Lubos ^{[2
,3
]}

Jurecka, Petr ^{[1
]}

机构：

[1] Palacky Univ, Reg Ctr Adv Technol & Mat, Dept Phys Chem, Fac Sci, Tr 17 Listopadu 12, Olomouc 77146, Czech Republic

[2] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

[3] N Carolina State Univ, CHiPS, Raleigh, NC 27695 USA

来源：

CHEMICAL REVIEWS | 2016年 / 116卷 / 09期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; MULTIDETERMINANT WAVE-FUNCTIONS; HEXAGONAL BORON-NITRIDE; GAUSSIAN-BASIS SETS; FIXED-NODE ERRORS; ELECTRON CORRELATION; PERTURBATION-THEORY; MOLECULAR-SYSTEMS; INTERACTION ENERGIES; DISSOCIATION-ENERGY;

D O I：

10.1021/acs.chemrev.5b00577

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrtidinger 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.

引用

页码：5188 / 5215

页数：28

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