Exact-exchange crystal Hartree--Fock calculations of molecular and metallic hydrogen and their transitions
Exact-exchange crystal Hartree--Fock calculations of molecular and metallic hydrogen and their transitions
复制标题
精确交换晶体Hartree--分子和金属氢及其跃迁的福克计算
DOI：
10.1103/physrevlett.34.812
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发表时间：
1975
影响因子：
8.6
通讯作者：
F. Harris
中科院分区：
文献类型：
--
作者：
D. Ramaker;L. Kumar;F. Harris
用精确交换算符对分子和金属固体氢进行了Hartree-Fock计算。这两种计算都使用相同的基组和相同的晶体形式。计算表明，在2.1Mbar的压力下发生了向金属相的转变，这与最近的实验结果一致。
Hartree-Fock calculations using the exact-exchange operator are reported for molecular and metallic solid hydrogen. Both calculations used the same basis set and the same crystal formalism. The calculations indicate a transition to the metallic phase at a pressure of 2.1 Mbar, in agreement with recent experiments.