scholarly journals Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems

2020 ◽  
Vol 153 (8) ◽  
pp. 084101 ◽  
Author(s):  
Ofelia B. Oña ◽  
Alicia Torre ◽  
Luis Lain ◽  
Diego R. Alcoba ◽  
Elías Ríos ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Open Shell ◽  
Reduced Density Matrix ◽  
Interaction Scheme ◽  
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 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

Open-shell reduced density matrix functional theory

2011 ◽  
Vol 135 (7) ◽  
pp. 074104 ◽  
Author(s):  
Daniel R. Rohr ◽  
Katarzyna Pernal
Keyword(s):  
Density Matrix ◽  
Open Shell ◽  
Reduced Density Matrix ◽  
Functional Theory ◽  
Reduced Density
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