TY - JOUR
T1 - Ensemble-Hartree-Fock scheme for excited states. The optimized effective potential method
AU - Gidopoulos, N. I.
AU - Papaconstantinou, P. G.
AU - Gross, E. K.U.
PY - 2002/6
Y1 - 2002/6
N2 - 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.
AB - 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.
KW - Electronic excited states
KW - Ensemble-Hartree-Fock scheme
KW - Ensemble-Kohn-Sham scheme
KW - Optimized effective potential method
UR - http://www.scopus.com/inward/record.url?scp=0036610059&partnerID=8YFLogxK
U2 - 10.1016/S0921-4526(02)00799-8
DO - 10.1016/S0921-4526(02)00799-8
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AN - SCOPUS:0036610059
SN - 0921-4526
VL - 318
SP - 328
EP - 332
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 4
ER -