Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions

Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability condition...

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Autores principales: Alcoba, Diego R., Capuzzi, Pablo, Rubio García, Alvaro, Dukelsky, Jorge, Massaccesi, Gustavo E., Oña, Ofelia Beatriz, Torre, Alicia, Lain, Luis
Formato: Articulo
Lenguaje:Inglés
Publicado: 2018
Materias:
Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/125273
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-125273
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
spellingShingle Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
Alcoba, Diego R.
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
topic_facet Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
description Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-Garcia et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework.
format Articulo
Articulo
author Alcoba, Diego R.
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_facet Alcoba, Diego R.
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_sort Alcoba, Diego R.
title Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_short Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_full Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_fullStr Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_full_unstemmed Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_sort variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle n-representability conditions
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/125273
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