Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method

2013 ◽  
Vol 138 (24) ◽  
pp. 244102 ◽  
Author(s):  
Andrew M. Sand ◽  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Molecular Orbital ◽  
Ground State ◽  
Matrix Method ◽  
Reduced Density Matrix ◽  
Reduced Density ◽  
Ground State Energies

Variational reduced-density-matrix method for ground-state nuclear motion

2007 ◽  
Vol 75 (1) ◽  
Author(s):  
Eugene Kamarchik ◽  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Ground State ◽  
Matrix Method ◽  
Reduced Density Matrix ◽  
Nuclear Motion ◽  
Reduced Density

Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method

2012 ◽  
Vol 137 (3) ◽  
pp. 034107 ◽  
Author(s):  
Christine A. Schwerdtfeger ◽  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Matrix Method ◽  
Arbitrary Spin ◽  
Reduced Density Matrix ◽  
Spin States ◽  
Reduced Density

Size extensivity of the variational reduced-density-matrix method

2009 ◽  
Vol 80 (4) ◽  
Author(s):  
Maho Nakata ◽  
Koji Yasuda
Keyword(s):  
Density Matrix ◽  
Matrix Method ◽  
Reduced Density Matrix ◽  
Size Extensivity ◽  
Reduced Density

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

2011 ◽  
Vol 115 (22) ◽  
pp. 5632-5640 ◽  
Author(s):  
Kenley Pelzer ◽  
Loren Greenman ◽  
Gergely Gidofalvi ◽  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Strong Correlation ◽  
Matrix Method ◽  
Reduced Density Matrix ◽  
Active Space ◽  
Method Effects ◽  
Reduced Density
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