期刊
MOLECULAR PHYSICS
卷 113, 期 8, 页码 808-822出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2014.981231
关键词
nuclear quantum effects; liquid water; path-integral; molecular dynamics
资金
- Graduate School of Excellence MAINZ
- IDEE project of the Carl Zeiss Foundation
- University of Warwick
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterised by force-matching to density functional theory-based molecular dynamics simulations. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.
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