Particle-hole formulation of the unitary group approach to the many-electron correlation problem. II. Matrix element evaluation
- 1 December 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 22 (6) , 2316-2339
- https://doi.org/10.1103/physreva.22.2316
Abstract
Graphical methods of spin algebras are used to derive the expressions for the matrix elements of the total particle-number-conserving operators in the basis of hole-particle states, adapted to the chain , where and designate dimensions of particle and hole subspaces, respectively. The matrix elements are expressed as a product of segment values, each associated with one orbital level as in the particle formalism, and of an additional segment value, representing a linkage of the hole and particle subspaces. It is shown that the particle formalism segment values can be used throughout except for the link segment, whose possible values are derived. An example of hole-particle bases and of their graphical representations is given and the advantages of the hole-particle formalism in shell-model calculations are outlined. An extension of this formalism to particle-number-nonconserving operators, needed in applications involving the propagators with , , , 1, and 2, is discussed.
Keywords
This publication has 29 references indexed in Scilit:
- Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurationsThe Journal of Chemical Physics, 1980
- The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron CorrelationPhysica Scripta, 1980
- Application of unitary group methods to configuration interaction calculationsMolecular Physics, 1979
- Configuration interaction matrix elements. II. Graphical approach to the relationship between unitary group generators and permutationsInternational Journal of Quantum Chemistry, 1979
- Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functionsThe Journal of Chemical Physics, 1979
- The graphical unitary group approach to the electron correlation problem. Methods and preliminary applicationsThe Journal of Chemical Physics, 1979
- Vector-coupling approach to orbital and spin-dependent tableau matrix elements in the theory of complex spectraPhysical Review A, 1977
- Spin recoupling and n-electron matrix elementsJournal of Physics A: General Physics, 1975
- A pattern calculus for the unitary group approach to the electronic correlation problemInternational Journal of Quantum Chemistry, 1975
- Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systemsThe Journal of Chemical Physics, 1974