Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

John C, Spura T, Habershon S, Kühne TD (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Physical Review E American Physical Society (APS)

Book Volume: 93

Article Number: 043305

Journal Issue: 4

DOI: 10.1103/PhysRevE.93.043305

Abstract

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

Involved external institutions

Universität Paderborn DE Germany (DE) University of Warwick GB United Kingdom (GB)

How to cite

APA:

John, C., Spura, T., Habershon, S., & Kühne, T.D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics. Physical Review E, 93(4). https://doi.org/10.1103/PhysRevE.93.043305

MLA:

John, Christopher, et al. "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics." Physical Review E 93.4 (2016).

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