The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations-Reference-Cited by-同舟云学术

The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

Published:2019-04-02 Issue:5 Volume:15 Page:2863-2880
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mangaud Etienne¹,Huppert Simon¹^ORCID,Plé Thomas¹,Depondt Philippe¹,Bonella Sara²^ORCID,Finocchi Fabio¹

Affiliation:

1. Sorbonne Université, CNRS - UMR 7588, Institut des NanoSciences de Paris, INSP, 4 Place Jussieu, F-75005 Paris, France

2. CECAM Centre Européen de Calcul Atomique et Moléculaire, École Polytechnique Fédérale de Lausanne, Batochimie, Avenue Forel 2, 1015 Lausanne, Switzerland

Funder

Horizon 2020 Framework Programme

LabEx MATISSE

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01164

Reference46 articles.

1. Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

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4. Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics

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