Quantum Monte Carlo for noncovalet interactions: A tutorial review

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33157015" target="_blank" >RIV/61989592:15310/15:33157015 - isvavai.cz</a>

Result on the web

<a href="http://www.physics.sk/aps/pubs/2014/aps-14-05/aps-14-05.pdf" target="_blank" >http://www.physics.sk/aps/pubs/2014/aps-14-05/aps-14-05.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2478/apsrt-2014-0005" target="_blank" >10.2478/apsrt-2014-0005</a>

Result language

angličtina

Original language name

Quantum Monte Carlo for noncovalet interactions: A tutorial review

Original language description

Theoretical predictions of noncovalent interaction energies, important e.g. in drug-design or design of hydrogen-storage materials, belong to grand-challenges of contemporary quantum chemistry. In this respect, quantum Monte Carlo (QMC) approaches basedon the fixed-node diffusion Monte Carlo (FN-DMC), provide a promising alternative to the commonly used coupled-cluster (CC) methods for their benchmark accuracy, massive parallelism, and favorable scaling. The current tutorial review provides a brief state-of-the-art overview of QMC in ab initio quantum chemical calculations of noncovalent interaction energies, covering recent advances in this field: computational protocols based on FN-DMC with single Slater determinant guiding functions, range of theirapplicability, tradeoffs, analysis of the success of this simple approach in weakly bound molecular complexes and other related topics. The review is supplemented by an easy-to-grasp practical and detailed tutorial on calculation of mole

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Acta Physica Slovaca

ISSN

0323-0465

e-ISSN

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Volume of the periodical

64

Issue of the periodical within the volume

5

Country of publishing house

SK - SLOVAKIA

Number of pages

75

Pages from-to

501-575

UT code for WoS article

000353580100001

EID of the result in the Scopus database

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