One-electron density matrices and energy gradients in second-order electron propagator theory
β Scribed by Cioslowski, Jerzy; Ortiz, J. V.
- Book ID
- 115442877
- Publisher
- American Institute of Physics
- Year
- 1992
- Tongue
- English
- Weight
- 801 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.462291
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π SIMILAR VOLUMES
A new approximation of the electron propagator includes second-order terms in the superoperator Hamiltonian matrix that are not present in the nondiagonal, Ε½ . Ε½ . renormalized method NR2 of J. Chem. Phys. 108, 1008 1998 . These terms are not difficult to calculate and resemble expressions obtained
Many-electron theory is treated here with much attention focused on the synthesis of the density functional and density matrix theory. This synthesis shows that the exchangeαcorrelation potential, normally obtained as the functional derivative with respect to the electron density of an assumed appro