scholarly journals Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation

2018 ◽  
Vol 15 (1) ◽  
pp. 276-289 ◽  
Author(s):  
J. Wayne Mullinax ◽  
Evgeny Epifanovsky ◽  
Gergely Gidofalvi ◽  
A. Eugene DePrince
Keyword(s):  
Density Matrix ◽  
Reduced Density Matrix ◽  
Matrix Methods ◽  
Density Fitting ◽  
Reduced Density

Geminal functional theory: A synthesis of density and density matrix methods

2000 ◽  
Vol 112 (23) ◽  
pp. 10125-10130 ◽  
Author(s):  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Functional Theory ◽  
Matrix Methods

Considerations on describing non-singlet spin states in variational second order density matrix methods

2012 ◽  
Vol 136 (1) ◽  
pp. 014110 ◽  
Author(s):  
Helen van Aggelen ◽  
Brecht Verstichel ◽  
Patrick Bultinck ◽  
Dimitri Van Neck ◽  
Paul W. Ayers
Keyword(s):  
Density Matrix ◽  
Second Order ◽  
Spin States ◽  
Matrix Methods

scholarly journals Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

2011 ◽  
Vol 391 (1) ◽  
pp. 1-10 ◽  
Author(s):  
N. Helbig ◽  
J.I. Fuks ◽  
I.V. Tokatly ◽  
H. Appel ◽  
E.K.U. Gross ◽  
...  
Keyword(s):  
Density Matrix ◽  
Density Functional ◽  
Time Dependent ◽  
Reduced Density Matrix ◽  
Matrix Methods ◽  
Reduced Density ◽  
Dependent Density

Density Matrix Methods in NMR

2003 ◽  
pp. 27-44 ◽  
Author(s):  
M. Bloom ◽  
E. E. Burnell ◽  
C. A. de Lange
Keyword(s):  
Density Matrix ◽  
Matrix Methods

scholarly journals Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

2014 ◽  
Vol 141 (9) ◽  
pp. 094104 ◽  
Author(s):  
Patrick Merlot ◽  
Róbert Izsák ◽  
Alex Borgoo ◽  
Thomas Kjærgaard ◽  
Trygve Helgaker ◽  
...  
Keyword(s):  
Density Matrix ◽  
Exchange Contribution ◽  
Matrix Methods ◽  
Hartree Fock
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