Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

作者：Spura Thomas; John Christopher; Habershon Scott; Kuehne Thomas D

来源：Molecular Physics, 2015, 113(8): 808-822.

DOI：10.1080/00268976.2014.981231

• nuclear quantum effects
• liquid water
• path-integral
• molecular dynamics

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.

• 出版日期2015-4-18