This work implements a variational determination of the elements of two-electron reduced density matrices corresponding to the ground and excited states of N-electron interacting systems based on the dispersion operator technique. The procedure extends the previously reported proposal [Nakata et al., J. Chem. Phys. 125, 244109 (2006)] to two-particle interaction Hamiltonians and N-representability conditions for the two-, three-, and four-particle reduced density matrices in the doubly occupied configuration interaction space. The treatment has been applied to describe electronic spectra using two benchmark exactly solvable pairing models: reduced Bardeen–Cooper–Schrieffer and Richardson–Gaudin–Kitaev Hamiltonians. The dispersion operator combined with N-representability conditions up to the four-particle reduced density matrices provides excellent results.
Skip Nav Destination
Article navigation
14 June 2021
Research Article|
June 10 2021
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach
Diego R. Alcoba
;
Diego R. Alcoba
a)
1
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria
, 1428 Buenos Aires, Argentina
2
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria
, 1428 Buenos Aires, Argentina
a)Author to whom correspondence should be addressed: dalcoba@df.uba.ar
Search for other works by this author on:
Ofelia B. Oña
;
Ofelia B. Oña
3
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad de la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas
, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina
Search for other works by this author on:
Luis Lain
;
Luis Lain
4
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco
, Apdo. 644, E-48080 Bilbao, Spain
Search for other works by this author on:
Alicia Torre
;
Alicia Torre
4
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco
, Apdo. 644, E-48080 Bilbao, Spain
Search for other works by this author on:
Pablo Capuzzi
;
Pablo Capuzzi
1
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria
, 1428 Buenos Aires, Argentina
2
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria
, 1428 Buenos Aires, Argentina
Search for other works by this author on:
Gustavo E. Massaccesi
;
Gustavo E. Massaccesi
5
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria
, 1428 Buenos Aires, Argentina
Search for other works by this author on:
Elías Ríos
;
Elías Ríos
3
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad de la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas
, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina
Search for other works by this author on:
Alvaro Rubio-García
;
Alvaro Rubio-García
6
Instituto de Estructura de la Materia, CSIC
, Serrano 123, 28006 Madrid, Spain
Search for other works by this author on:
Jorge Dukelsky
Jorge Dukelsky
6
Instituto de Estructura de la Materia, CSIC
, Serrano 123, 28006 Madrid, Spain
Search for other works by this author on:
a)Author to whom correspondence should be addressed: dalcoba@df.uba.ar
J. Chem. Phys. 154, 224104 (2021)
Article history
Received:
March 27 2021
Accepted:
May 12 2021
Citation
Diego R. Alcoba, Ofelia B. Oña, Luis Lain, Alicia Torre, Pablo Capuzzi, Gustavo E. Massaccesi, Elías Ríos, Alvaro Rubio-García, Jorge Dukelsky; Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach. J. Chem. Phys. 14 June 2021; 154 (22): 224104. https://doi.org/10.1063/5.0051793
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00