TY - JOUR
T1 - Molecular kohn-Sham exchange correlation potential from correlated ab initio electron density.
AU - Gritsenko, O.V.
AU - van Leeuwen, R.
AU - Baerends, E.J.
PY - 1995
Y1 - 1995
N2 - The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital εN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure. © 1995 The American Physical Society.
AB - The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital εN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure. © 1995 The American Physical Society.
U2 - 10.1103/PhysRevA.52.1870
DO - 10.1103/PhysRevA.52.1870
M3 - Article
VL - 52
SP - 1870
EP - 1874
JO - Physical Review A. Atomic, Molecular and Optical Physics
JF - Physical Review A. Atomic, Molecular and Optical Physics
SN - 1050-2947
ER -
