PulseExploreJournal ClubDebatesTrendingResearchersJournals
Instagram
HomeExploreJournal ClubTrending
Synapse
⌘+K
Synapse
April 15, 2016Chemical Reviews157 citations

Noncovalent Interactions by Quantum Monte Carlo

View Full Paper
MDMatúš DubeckýLMLuboš MitášPJPetr Jurečka

Key Points

Key points are not available for this paper at this time.

Abstract

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.

Ask AI
Helpful
Bookmark
Share
View Full Paper

Cite This Study

Dubecký et al. (2016) studied this question.

synapsesocial.com/papers/6a26fe9ebeac197447b3b3d7https://doi.org/10.1021/acs.chemrev.5b00577
Ask AI
Helpful
Bookmark
Share
View Full Paper