Benchmarking lattice energy of a model 1D molecular HF crystal

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F20%3AA21023F0" target="_blank" >RIV/61988987:17310/20:A21023F0 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007%2Fs00214-020-02601-3" target="_blank" >https://link.springer.com/article/10.1007%2Fs00214-020-02601-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-020-02601-3" target="_blank" >10.1007/s00214-020-02601-3</a>

Result language
angličtina
Original language name
Benchmarking lattice energy of a model 1D molecular HF crystal
Original language description
State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set and thermodynamic limit results in -7.5+-0.1 kcal/mol per molecule. 1-determinant fixed-node diffusion Monte Carlo (-7.5+-0.1 kcal/mol) explicitly confirms its ability to produce competitive results in periodic setting
Czech name
—
Czech description
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Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP) S - Specificky vyzkum na vysokych skolach I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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