Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space

2020 ◽  
Vol 120 (15) ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Ofelia B. Oña ◽  
Elías Ríos ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Interaction Space ◽  
Second Order ◽  
Reduced Density Matrix ◽  
Determination Method ◽  
Dynamic Correlation ◽  
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 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
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