Fractional Charge by Fixed-Node Diffusion Monte Carlo Method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F19%3AA20021MF" target="_blank" >RIV/61988987:17310/19:A20021MF - isvavai.cz</a>
Result on the web
<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.156402" target="_blank" >https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.156402</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevLett.123.156402" target="_blank" >10.1103/PhysRevLett.123.156402</a>
Alternative languages
Result language
angličtina
Original language name
Fractional Charge by Fixed-Node Diffusion Monte Carlo Method
Original language description
Fixed-node diffusion Monte Carlo (FNDMC) method is a stochastic quantum many-body approach that has a great potential in electronic structure theory. We examine how FNDMC total energy E(N) satisfies exact constraints, linearity and derivative discontinuity, versus fractional electron number N, if combined with mean-field trial wave functions that miss such features. H and Cl atoms with fractional charge reveal that FNDMC method is well able to restore the piecewise linearity of E(N). The method uses ensemble and projector ingredients to achieve the correct charge localization. A water-solvated Cl− complex illustrates superior performance of FNDMC method for charged noncovalent systems.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Letters
ISSN
0031-9007
e-ISSN
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Volume of the periodical
123
Issue of the periodical within the volume
october
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
'156402-1'-'156402-6'
UT code for WoS article
000489255900008
EID of the result in the Scopus database
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