Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance

2021 ◽  
Vol 2021 (1) ◽  
pp. 013110
Author(s):  
G E Massaccesi ◽  
A Rubio-García ◽  
P Capuzzi ◽  
E Ríos ◽  
O B Oña ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Interaction Space ◽  
Reduced Density Matrix ◽  
Reduced Density

scholarly journals Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

2019 ◽  
Vol 150 (16) ◽  
pp. 164106 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Gustavo E. Massaccesi ◽  
Ofelia B. Oña ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Reduced Density Matrix ◽  
Reduced Density

scholarly journals Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particleN-representability conditions

2018 ◽  
Vol 149 (19) ◽  
pp. 194105 ◽  
Author(s):  
Diego R. Alcoba ◽  
Pablo Capuzzi ◽  
Alvaro Rubio-García ◽  
Jorge Dukelsky ◽  
Gustavo E. Massaccesi ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Matrix Method ◽  
Interaction Space ◽  
Reduced Density Matrix ◽  
Reduced Density

scholarly journals Insights into one-body density matrices using deep learning

2020 ◽  
Vol 224 ◽  
pp. 265-291 ◽  
Author(s):  
Jack Wetherell ◽  
Andrea Costamagna ◽  
Matteo Gatti ◽  
Lucia Reining
Keyword(s):  
Deep Learning ◽  
Density Matrix ◽  
Reduced Density Matrix ◽  
Body Density ◽  
Density Matrices ◽  
Learning Constraints ◽  
The One ◽  
Reduced Density

Deep-learning constraints of the one-body reduced density matrix from its compressibility to enable efficient determination of key observables.

Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions

2006 ◽  
Vol 125 (24) ◽  
pp. 244109 ◽  
Author(s):  
Maho Nakata ◽  
Bastiaan J. Braams ◽  
Mituhiro Fukuda ◽  
Jerome K. Percus ◽  
Makoto Yamashita ◽  
...  
Keyword(s):  
Density Matrix ◽  
Reduced Density Matrix ◽  
Reduced Density
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