Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F19%3AA2001XPJ" target="_blank" >RIV/61988987:17310/19:A2001XPJ - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/19:73597419
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00096" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.9b00096</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.9b00096" target="_blank" >10.1021/acs.jctc.9b00096</a>

Result language
angličtina
Original language name
Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo
Original language description
Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example of significant SD FNDMC accuracy variations in middle-sized hydrogen-bonded dimer complexes, formic acid (FA) vs methanediol (MD), distinct by the maximum bond order (2 vs 1). While the traditional SD FNDMC schemes based on bias cancellation are capable of achieving benchmark (2%) accuracy for MD, this has not been the case for FA. We identify the leading systematic error source in energy differences and show that suitably designed Jastrow factors enable SD FNDMC to reach the reference accuracy for FA. This work clearly illustrates the varying accuracy of the present-day SD FNDMC at the 0.1 kcal/mol scale for a particular set of systems but also points out promising routes toward alleviation of these shortcomings, still within the single-reference framework.
Czech name
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Czech description
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Type
Jimp - 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)

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

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