Total energy of solids: An exchange and random-phase approximation correlation study

被引:100
作者
Miyake, T
Aryasetiawan, F
Kotani, T
van Schilfgaarde, M
Usuda, M
Terakura, K
机构
[1] Tokyo Inst Technol, Dept Phys, Meguro Ku, Tokyo 1528551, Japan
[2] AIST, Res Inst Computat Sci, Tsukuba Cent 2, Tsukuba, Ibaraki 3058568, Japan
[3] Osaka Univ, Dept Phys, Toyonaka, Osaka 5600043, Japan
[4] Sandia Natl Labs, Livermore, CA 94551 USA
[5] Tokyo Univ Sci, Fac Sci & Technol, Dept Phys, Noda, Chiba 2788510, Japan
关键词
D O I
10.1103/PhysRevB.66.245103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Total energies of solids are calculated by an ab initio method based on the Green's-function theory. Green's function is constructed from one-body wave functions and eigenvalues obtained in the local-density approximation (LDA) to density-functional theory, and the correlation energy is estimated within the random-phase approximation. The scheme is applied to Na and Si. In both cases, the equilibrium lattice constants are in reasonable agreement with experiments. The role of the exchange-correlation energy in the total-energy curve is discussed in detail in comparison with the LDA.
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页码:1 / 4
页数:4
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