Noncovalent Interactions by Quantum Monte Carlo Method: Strong Influence of Jastrow Cutoff Radii
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F21%3AA22027KD" target="_blank" >RIV/61988987:17310/21:A22027KD - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00467" target="_blank" >https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00467</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.1c00467" target="_blank" >10.1021/acs.jctc.1c00467</a>
Alternative languages
Result language
angličtina
Original language name
Noncovalent Interactions by Quantum Monte Carlo Method: Strong Influence of Jastrow Cutoff Radii
Original language description
We present a paradigmatic example of a strong effect of Jastrow cutoff radii setup on accuracy of noncovalent interactions accuracy within 1-determinant fixed-node diffusion Monte Carlo(1FNDMC) simulations. Analysis of total energies, absolute and relative errors and local energy variance of energy differences vs the reference results suggests a simple procedure to marginalize the related biases. Presented data showcase improvements in description of dispersion effects by1FNDMC method.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
<a href="/en/project/GJ18-24321Y" target="_blank" >GJ18-24321Y: Fixed-node diffusion Monte Carlo as a benchmark method for large noncovalent systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J CHEM THEORY COMPUT
ISSN
1549-9618
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
4242-4249
UT code for WoS article
000674289800033
EID of the result in the Scopus database
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