Ensemble-Hartree-Fock scheme for excited states. The optimized effective potential method

被引:26
作者
Gidopoulos, NI [1 ]
Papaconstantinou, PG
Gross, EKU
机构
[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England
[2] NCSR Demokritos, Inst Mat Sci, GR-15310 Paraskevi, Greece
[3] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany
关键词
electronic excited states; ensemble-Hartree-Fock scheme; optimized effective potential method; ensemble-Kohn-Sham scheme;
D O I
10.1016/S0921-4526(02)00799-8
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We review the ensemble-Hartree-Fock (eHF) scheme for excited states. The single-particle eHF equations contain different potentials for the various orbitals, leading to off-diagonal Lagrange multipliers that cannot be transformed away as in the ground state case. Using the optimized effective potential method we are able to construct a common local potential and the resulting theory is seen to describe accurately atomic excitation energies. A comparison of the eHF theory with the ensemble-Kohn-Sham (eKS) scheme suggests a correction for the ensemble exchange and correlation energy functional, that helps improve greatly the numerical results of the eKS scheme. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:328 / 332
页数:5
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