Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units

2014 ◽  
Vol 10 (12) ◽  
pp. 5391-5396 ◽  
Author(s):  
M. J. Cawkwell ◽  
M. A. Wood ◽  
Anders M. N. Niklasson ◽  
S. M. Mniszewski
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Graphics Processing Units ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Graphics Processing

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units

2012 ◽  
Vol 8 (11) ◽  
pp. 4094-4101 ◽  
Author(s):  
M. J. Cawkwell ◽  
E. J. Sanville ◽  
S. M. Mniszewski ◽  
Anders M. N. Niklasson
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Graphics Processing Units ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Graphics Processing

Canonical purification of the density matrix in electronic-structure theory

1998 ◽  
Vol 58 (19) ◽  
pp. 12704-12711 ◽  
Author(s):  
Adam H. R. Palser ◽  
David E. Manolopoulos
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Electronic Structure Theory ◽  
Structure Theory

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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