Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations
نویسندگان
چکیده
منابع مشابه
Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.
The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods b...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.6b00684