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The fluctuation-dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations.

08:00 EDT 2nd April 2019 | BioPortfolio

Summary of "The fluctuation-dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations."

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 \textit{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 aluminium 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.

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This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
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