A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme

Author:

Alcoba Diego R.12ORCID,Oña Ofelia B.3ORCID,Torre Alicia4ORCID,Lain Luis4ORCID,Sierra Guadalupe1ORCID,Massaccesi Gustavo E.56ORCID

Affiliation:

1. Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Física, Ciudad Universitaria 1 , 1428 Buenos Aires, Argentina

2. CONICET - Universidad de Buenos Aires, Instituto de Física de Buenos Aires (IFIBA), Ciudad Universitaria 2 , 1428 Buenos Aires, Argentina

3. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, Consejo Nacional de Investigaciones Cientıficas y Tócnicas 3 , Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina

4. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco 4 , Apdo. 644, E-48080 Bilbao, Spain

5. Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria 5 , 1428 Buenos Aires, Argentina

6. Instituto de Investigaciones Matemáticas Luis Santaló, Consejo Nacional de Investigaciones Científicas y Técnicas, Universidad de Buenos Aires, Ciudad Universitaria 6 , 1428 Buenos Aires, Argentina

Abstract

This work describes optimizations of N-electron system wave functions by means of the simulated annealing technique within the doubly occupied configuration interaction framework. Using that technique, we minimize the energy variance of a Hamiltonian, providing determinations of wave functions corresponding to ground or excited states in an identical manner. The procedure that allows us to determine electronic spectra can be performed using treatments of restricted or unrestricted types. The results found in selected systems, described in terms of energy, spin, and wave function, are analyzed, showing the performance of each method. We also compare these results with those arising from more traditional approaches that minimize the energy, in both restricted and unrestricted versions, and with those obtained from the full configuration interaction treatment.

Funder

Universidad de Buenos Aires

Consejo Nacional de Investigaciones CientÃ-ficas y Técnicas

Agencia Nacional de PromociÃn CientÃ-fica y TecnolÃgica

Publisher

AIP Publishing

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