Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 8, Pages 3456-3462Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00271
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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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