The optimized effective potential for atoms and semiconductors

被引:8
作者
Bylander, DM
Kleinman, L
机构
[1] Department of Physics, University of Texas, Austin
来源
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 1996年 / 10卷 / 04期
关键词
DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION POTENTIALS; SELF-CONSISTENT CALCULATIONS; BAND-STRUCTURE CALCULATIONS; KOHN-SHAM POTENTIALS; INTEGER DISCONTINUITY; ELECTRON-CORRELATION; RH(001) SURFACE; BRILLOUIN ZONE; PSEUDOPOTENTIALS;
D O I
10.1142/S0217979296000167
中图分类号
O59 [应用物理学];
学科分类号
摘要
Given an n-electron Hamiltonian containing a potential operator such as the Pock operator, the optimized effective potential (OEP) is that simple multiplicative potential whose n lowest eigenfunctions minimize the expectation value of the Hamiltonian. Thus it is the exact Kohn-Sham potential for that Hamiltonian. We discuss OEP calculations and the KLI approximation to it for atoms and semiconductors. Because the Pock operator treats exchange exactly, all deviations from experimental energies are attributable to the use of approximate correlation energy density functionals whose shortcomings are discussed.
引用
收藏
页码:399 / 425
页数:27
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