Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water.

ABSTRACT: Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary for their accurate computation. In most calculations, these effects, for instance, zero-point energies, are simply neglected or only taken into account within the quantum harmonic oscillator approximation. Herein, we present a new method, Generalized Smoothed Trajectory Analysis, to determine nuclear quantum effects from molecular dynamics simulations. The broad applicability is demonstrated with the examples of a harmonic oscillator and different states of water. Ab initio molecular dynamics simulations have been performed for ideal gas up to the temperature of 5000 K. Classical molecular dynamics have been carried out for hexagona

SUBMITTER: Berta D 

PROVIDER: S-EPMC7304866 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature