Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F19%3A43916870" target="_blank" >RIV/60461373:22340/19:43916870 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.8b00674" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.8b00674</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.8b00674" target="_blank" >10.1021/acs.jctc.8b00674</a>

Result language
angličtina
Original language name
Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference
Original language description
We develop an algorithm for calculating the normal modes of vibration of mechanical systems with constraints, particularly of molecules with rigid bonds and models of rigid molecules, and use it to obtain the harmonic free energy of a crystal. The anharmonic correction is then calculated by the conventional thermodynamic integration over temperature in the NVT ensemble. Attention is paid to finite-size errors, tail corrections, thermostat choice, ergodicity, and other sources of inaccuracies. The calculated free energy of ice XIV modeled by the TIP4P/2005 potential agrees with the previously reported value and is by one order more accurate.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA18-16577S" target="_blank" >GA18-16577S: Droplets, ice and aerosols in silico: Combining ab initio and classical approaches</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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