Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F23%3AA2402I69" target="_blank" >RIV/61988987:17310/23:A2402I69 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.2c00872" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.2c00872</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.2c00872" target="_blank" >10.1021/acs.jctc.2c00872</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials

Popis výsledku v původním jazyce

A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases and elimination of possible bias sources leads to two findings of practical importance for SD FNDMC in these systems. First, in some systems (HCu:HCu, HCu:CuH), SD FNDMC reveals large biases of interaction energy differences (significantly exceeding the target 2% relative error) vs a reliable coupled-cluster CCSD(T)/CBS (complete basis set) reference. Second, the leading error of SD FNDMC with ECPs was attributed to a higher nuclear charge Z of d-group (pseudo) atoms, when compared to sp elements, in line with a previously reported finding that aggregate SD FNDMC bias tends to increase in systems with higher electronic densities. Therefore, SD FNDMC should only be used with caution in systems with a large Z.

Název v anglickém jazyce

Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials

Popis výsledku anglicky

A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases and elimination of possible bias sources leads to two findings of practical importance for SD FNDMC in these systems. First, in some systems (HCu:HCu, HCu:CuH), SD FNDMC reveals large biases of interaction energy differences (significantly exceeding the target 2% relative error) vs a reliable coupled-cluster CCSD(T)/CBS (complete basis set) reference. Second, the leading error of SD FNDMC with ECPs was attributed to a higher nuclear charge Z of d-group (pseudo) atoms, when compared to sp elements, in line with a previously reported finding that aggregate SD FNDMC bias tends to increase in systems with higher electronic densities. Therefore, SD FNDMC should only be used with caution in systems with a large Z.

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

Rok uplatnění

2023

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

—

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

1170-1176

Kód UT WoS článku

000931723700001

EID výsledku v databázi Scopus

2-s2.0-85147864299