Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15310/19:73597419

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GJ18-24321Y" target="_blank" >GJ18-24321Y: Fixed-node diffusion Monte Carlo jako referenční metoda pro velké nekovalentní systémy</a><br>

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

15

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

3552-3557

Kód UT WoS článku

000471728500011

EID výsledku v databázi Scopus

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