Abstract
We have calculated the total energy and s-d promotion energies of 3d-transition-metal atoms using a common set of orbitals but various expressions for the energy. These include Hartree-Fock (HF), local-spin-density-approximation (LSDA), and self-interaction-corrected (SIC) LSDA expressions. The orbitals were generated from a self-consistent, spherically averaged, local-density calculation. The results using the HF expression are in remarkably good agreement with self-consistent Hartree-Fock calculations both for the total energy and for the HF eigenvalues. Further, the LSDA underestimates the total correlation energy by roughly 30 eV, while the SIC calculation overestimates the correlation energy in calcium by \ensuremath{\sim}15 eV.
Full Text
Topics from this Paper
Local-spin-density-approximation
Self-interaction-corrected
Hartree-Fock
Local-density Calculation
Total Energy
+ Show 5 more
Create a personalized feed of these topics
Get StartedTalk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Similar Papers
International Journal of Quantum Chemistry
Feb 25, 1995
Journal of Physics B: Atomic, Molecular and Optical Physics
Jun 28, 1998
The Journal of Chemical Physics
May 8, 2000
The Journal of Chemical Physics
Jan 31, 2019
Physical Review B
Jun 1, 1988
The Journal of Chemical Physics
Apr 7, 2022
The Journal of Chemical Physics
Jan 1, 1990
The Journal of Chemical Physics
May 1, 2019
The Journal of Chemical Physics
Apr 15, 1999
Physical Review B
Oct 15, 1991
International Journal of Quantum Chemistry
Mar 13, 1993
Journal of Physics: Condensed Matter
Aug 23, 1993
The Journal of Chemical Physics
Apr 1, 1983
arXiv: Materials Science
Feb 10, 2020
Physical Review A
May 1, 1997
Physical Review A
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023
Physical Review A
Nov 27, 2023