Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems

2015 ◽  
Vol 143 (13) ◽  
pp. 134110 ◽  
Author(s):  
Andrew M. Sand ◽  
David A. Mazziotti
Keyword(s):  
Schrödinger Equation ◽  
Density Matrix ◽  
Excited States ◽  
Computational Efficiency ◽  
Schrodinger Equation ◽  
Direct Determination ◽  
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.

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

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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