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• W2928593417 endingPage "2880" @default.
• W2928593417 startingPage "2863" @default.
• W2928593417 abstract "Quantum thermal bath (QTB) simulations reproduce statistical nuclear quantum effects via a Langevin equation with a colored random force. Although this approach has proven efficient for a variety of chemical and condensed-matter problems, the QTB, as many other semiclassical methods, suffers from zero-point energy leakage (ZPEL). The absence of a reliable criterion to quantify the ZPEL without resorting to demanding comparisons with path integral-based calculations has so far hindered the use of the QTB for the simulation of real systems. In this work, we establish a quantitative connection between ZPEL in the QTB framework and deviations from the quantum fluctuation–dissipation theorem (FDT) that can be monitored along the simulation. This provides a rigorous general criterion to detect and quantify the ZPEL without any a priori knowledge of the system under study. We then use this criterion to build an adaptive QTB method that strictly enforces the quantum FDT at all frequencies via an on-the-fly, spectrally resolved fine-tuning of the system–bath coupling coefficients. The validity of the adaptive approach is first demonstrated on a simple two-oscillator model. It is then applied to two more realistic problems: the description of the vibrational properties of a model aluminum crystal at low temperature and the simulation of the liquid–solid phase transition in a 13-atom neon cluster. In both systems, the standard QTB results are strongly altered by the ZPEL, which can be essentially eliminated using the adaptive approach." @default.
• W2928593417 created "2019-04-11" @default.
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• W2928593417 date "2019-04-02" @default.
• W2928593417 modified "2023-10-15" @default.
• W2928593417 title "The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations" @default.
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• W2928593417 doi "https://doi.org/10.1021/acs.jctc.8b01164" @default.
• W2928593417 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30939002" @default.
• W2928593417 hasPublicationYear "2019" @default.
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