Extended Koopmans’ Approximation for CASDFT Exchange-Correlation Functional
2018
A new density functional theory approach based on a
complete active space self-consistent field (CASSCF) reference function in
Extended Koopmans’ approximation is discussed. Recently, the number of
generalizations of density functional theory based on a multiconfigurational
CASSCF reference function with exact exchange (CASDFT) was introduced. It was
shown by one of the authors (Dr. Gusarov) that such a theory could be
formulated by introducing a special form of exchange-correlation potential. To
take into account an active space and to avoid double counting of correlation
energy the dependence from on-top pair density P2(r) as a new
variable was introduced. Unfortunately, this requires a deep review and
reparametrization of existing functional expressions which lead to additional
computational difficulties. The presented approach does not require introducing
additional variables (like on-top pair density, P2(r)) and is based on Extended Koopmans’ theorem (EKT) approximation for
multiconfigurational wave function within CASSCF method.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
0
Citations
NaN
KQI