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Liquid water through density-functional molecular dynamics: plane-wave vs atomic-orbital basis sets


Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo (2016). Liquid water through density-functional molecular dynamics: plane-wave vs atomic-orbital basis sets. Journal of Chemical Theory and Computation, 12(8):3456-3462.

Abstract

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.

Abstract

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Computer Science Applications
Physical Sciences > Physical and Theoretical Chemistry
Language:English
Date:2016
Deposited On:16 Dec 2016 10:06
Last Modified:16 May 2024 01:39
Publisher:American Chemical Society (ACS)
ISSN:1549-9618
Additional Information:This document is the Accepted Manuscript version of a Published Work that appeared in final form inJournal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.6b00271
OA Status:Green
Publisher DOI:https://doi.org/10.1021/acs.jctc.6b00271
PubMed ID:27434607
  • Content: Accepted Version