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

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Authors: Etienne Mangaud, Simon Huppert, Thomas Plé, Philippe Depondt, Sara Bonella, Fabio Finocchi

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/5

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 2863-2880

DOI identifier: 10.1021/acs.jctc.8b01164

ISSN: 1549-9618