vanderWaals energies in density functional theory

被引:461
作者
Kohn, W [1 ]
Meir, Y
Makarov, DE
机构
[1] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA
[2] Ben Gurion Univ Negev, Dept Phys, IL-84105 Beer Sheva, Israel
[3] Univ Calif Santa Barbara, Inst Theoret Phys, Santa Barbara, CA 93106 USA
[4] Univ Calif Santa Barbara, Dept Chem, Santa Barbara, CA 93106 USA
关键词
D O I
10.1103/PhysRevLett.80.4153
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include van der Waals energies between separated systems. This paper proposes a practical procedure for remedying this difficulty. Our method allows seamless calculations between small and large intersystem distances. The asymptotic H-He and He-He interactions are calculated as a first illustration, with very accurate results.
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页码:4153 / 4156
页数:4
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