Nuclear Quantum Effects in Water
作者： Joseph A. Morrone , Roberto Car
DOI: 10.1103/PHYSREVLETT.101.017801
关键词: Liquid water 、 Molecular dynamics 、 Momentum 、 Materials science 、 Proton 、 Quantum mechanics
摘要: A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is performed. It found that the inclusion nuclear quantum effects systematically improves agreement first-principles simulations with experiment. In addition, proton momentum distribution computed utilizing a recently developed open methodology. shown these results are in good experimental data.
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