Many-body perturbation theory for effective Hamiltonians using nonorthogonal basis sets
- 15 August 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (4) , 1758-1768
- https://doi.org/10.1063/1.449364
Abstract
A diagrammatic many-body perturbation approach using nonorthogonal basis sets is used to derive explicit expressions for an Hermitian effective Hamiltonian matrix. Approximate overcompleteness is shown not to lead to any difficulties provided that an exact inverse of the overlap matrix is obtained. Applications of the formalism to crystal-field calculations are discussed in detail.Keywords
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