Nuclear quantum effects in liquid water from path-integral simulations using an<i>ab initio</i>force-matching approach
Nuclear quantum effects in liquid water from path-integral simulations using an<i>ab initio</i>force-matching approach
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 parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting …