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Decomposition of the First-Order Reduced Density Matrix: An Isopycnic Localization Treatment

✍ Scribed by Alcoba, Diego R.; Bochicchio, Roberto C.; Torre, Alicia; Lain, Luis


Book ID
127331731
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
63 KB
Volume
110
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


Elementary properties of an energy funct
✍ Donnelly, Robert A.; Parr, Robert G. πŸ“‚ Article πŸ“… 1978 πŸ› American Institute of Physics 🌐 English βš– 948 KB

The Hohenberg–Kohn theorem implies the existence of an energy functional based solely on the first-order reduced density matrix of the ground state of an atomic or molecular system. Application of the variational principle for the functional EvM[Ξ³] generates a set of coupled Euler equations for the