Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism

This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-rep...

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Autores principales: Rubio-García, Alvaro, Dukelsky, Jorge, Alcoba, Diego R., Capuzzi, Pablo, Oña, Ofelia Beatriz, Ríos, Elías Daniel, Torre, Alicia, Lain, Luis
Formato: Articulo
Lenguaje:Inglés
Publicado: 2019
Materias:
Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/127326
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-127326
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
spellingShingle Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
Rubio-García, Alvaro
Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
topic_facet Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
description This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba <i>et al.</i>, J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.
format Articulo
Articulo
author Rubio-García, Alvaro
Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
author_facet Rubio-García, Alvaro
Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
author_sort Rubio-García, Alvaro
title Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_short Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_full Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_fullStr Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_full_unstemmed Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_sort variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle n-representability conditions: application to the xxz model of quantum magnetism
publishDate 2019
url http://sedici.unlp.edu.ar/handle/10915/127326
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