Nuclear quantum effects in water

被引：368

作者：

Morrone, Joseph A. ^{[1
]}

Car, Roberto ^{[1
,2
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.101.017801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first-principles simulations of liquid water with experiment. In addition, the proton momentum distribution is computed utilizing a recently developed open path-integral molecular dynamics methodology. It is shown that these results are in good agreement with experimental data.

引用

页数：4

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