Abstract
In the reduced-density-matrix variational method, a trial density matrix Γt(2) is varied subject to physical realizability conditions in order to calculate the ground-state energy E0=12N min TrH(2)Γt(2). Here we expand Γt(2) in a finite basis of Hartree-Fock geminals and apply a number of equalities to reduce the parameter space of Γt(2). The method is completely general, but application is made only to the C++ ion, where a six-geminal expansion coupled with positivity of Γt(2) recovers the Hartree-Fock result.
Original language | English (US) |
---|---|
Pages (from-to) | 1659-1664 |
Number of pages | 6 |
Journal | Physical Review A |
Volume | 2 |
Issue number | 5 |
DOIs | |
State | Published - 1970 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics