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Updated: Jul 3, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems
Sophya Garashchuk1, Vitaly A Rassolov
1Department of Chemistry and Biochemistry, University of South Carolina, South Carolina 29208, USA. sgarashc@mail.chem.sc.edu
Abstract:
Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.
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