Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling-Reference-Cited by-同舟云学术

Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling

Published:2023 Issue:27 Volume:25 Page:18406-18423
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tikhonov Denis S.¹^ORCID,Vishnevskiy Yury V.²^ORCID

Affiliation:

1. Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany

2. 2Lehrstuhl für Anorganische Chemie und Strukturchemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, 33615 Bielefeld, Germany

Abstract

In this work we discuss the generally applicable Wigner sampling and introduce a new, simplified Wigner sampling method, for computationally effective modeling of molecular properties containing nuclear quantum effects and vibrational anharmonicity.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01007D

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