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

Spura T, John C, Habershon S, Kühne TD (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Molecular Physics Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

Book Volume: 113

Pages Range: 808-822

Journal Issue: 8

DOI: 10.1080/00268976.2014.981231

Abstract

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.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) University of Warwick GB United Kingdom (GB)

How to cite

APA:

Spura, T., John, C., Habershon, S., & Kühne, T.D. (2015). Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach. Molecular Physics, 113(8), 808-822. https://dx.doi.org/10.1080/00268976.2014.981231

MLA:

Spura, Thomas, et al. "Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach." Molecular Physics 113.8 (2015): 808-822.

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