1. A hybrid configuration interaction treatment based on seniority number and excitation schemes
- Author
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Alicia Torre, Mario Van Raemdonck, Ofelia Beatriz Oña, Luis Lain, Diego Ricardo Alcoba, Patrick Bultinck, Pablo Capuzzi, and Dimitri Van Neck
- Subjects
Física Atómica, Molecular y Química ,Density matrix ,Ciencias Físicas ,TRACES ,General Physics and Astronomy ,Topology ,Full configuration interaction ,configuration interaction ,purl.org/becyt/ford/1 [https] ,symbols.namesake ,Seniority ,Quantum mechanics ,Physical and Theoretical Chemistry ,Physics ,seniority ,Física ,purl.org/becyt/ford/1.3 [https] ,Configuration interaction ,ORDER REPLACEMENT OPERATORS ,SPIN-ADAPTED SPACES ,Potential energy ,Physics and Astronomy ,Excited state ,DENSITY-MATRIX ,symbols ,Slater determinant ,Hamiltonian (quantum mechanics) ,NATURAL ORBITALS ,CIENCIAS NATURALES Y EXACTAS ,Excitation - Abstract
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method., Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
- Published
- 2014