Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152227" target="_blank" >RIV/61989592:15310/14:33152227 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/14:00433396
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02093f" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02093f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp02093f" target="_blank" >10.1039/c4cp02093f</a>

Result language
angličtina
Original language name
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
Original language description
Reliable theoretical prediction of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, is one of the longstanding challenges of contemporary quantum chemistry. In this respect, the fixed-node diffusion Monte Carlo (FN-DMC) method is a promising alternative to the commonly used "gold standard" coupled-cluster CCSD(T)/CBS method due to its benchmark accuracy and favourable scaling, in contrast to other correlated wave function approaches. This workis focused on the analysis of protocols and possible trade-offs for FN-DMC estimations of noncovalent interaction energies, and proposes an efficient yet accurate computational protocol using simplified explicit correlation terms with a favorable O(N-3)scaling. It achieves results in excellent agreement (mean unsigned error similar to 0.2 kcal mol(-1)) with respect to the CCSD(T)/CBS data on a number of complexes, including benzene/hydrogen, the T-shape benzene dimer, stacked adenine-th
Czech name
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Czech description
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Type
J<sub>x</sub> - 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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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