H2O hydrogen bonding in density-functional theory

被引：229

作者：

Hamann, DR

机构：

[1] Bell Laboratories, Lucent Technologies, Murray Hill

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.55.R10157

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The sublimation energy, lattice constants, and bulk modulus of a periodic model of the common phase of ice, Ih, vary dramatically when calculated with several commonly employed approximations to the electron exchange-correlation energy functional. Several gradient-corrected functionals give accurate descriptions of this hydrogen-bonded material.

引用

页码：10157 / 10160

页数：4

共 41 条

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