The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions

2004 ◽  
Vol 120 (5) ◽  
pp. 2095-2104 ◽  
Author(s):  
Zhengji Zhao ◽  
Bastiaan J. Braams ◽  
Mituhiro Fukuda ◽  
Michael L. Overton ◽  
Jerome K. Percus
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Matrix Method ◽  
Electronic Structure Calculations ◽  
Reduced Density Matrix ◽  
Reduced Density ◽  
Structure Calculations

Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals

2015 ◽  
Vol 17 (19) ◽  
pp. 12521-12529 ◽  
Author(s):  
Alison L. McManus ◽  
Erik P. Hoy ◽  
David A. Mazziotti
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Electron Correlation ◽  
Matrix Method ◽  
Electronic Structure Theory ◽  
Reduced Density Matrix ◽  
Structure Theory ◽  
Reference Methods ◽  
Reduced Density

The treatment of biradical chemistry presents a challenge for electronic structure theory, especially single-reference methods, as it requires the description of varying degrees and kinds of electron correlation.

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