First‐ and Second‐Order Density Matrices of Symmetry‐Projected Single‐Determinant Wavefunctions

1969 ◽  
Vol 51 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Jack Simons ◽  
John E. Harriman
Keyword(s):  
Second Order ◽  
Density Matrices

Use of Symmetry in Coupled Hartree-Fock Calculations of Non-linear Response Tensors in Molecules

1993 ◽  
Vol 48 (1-2) ◽  
pp. 141-144 ◽  
Author(s):  
P. Lazzeretti ◽  
M. Malagoli ◽  
R. Zanasi
Keyword(s):  
Computer Program ◽  
Electric Dipole ◽  
Linear Response ◽  
Computational Effort ◽  
Second Order ◽  
Basis Functions ◽  
Molecular Symmetry ◽  
Matrix Elements ◽  
Density Matrices ◽  
Hartree Fock

Abstract A new computational scheme for electric dipole hyperpolarizabilities has been devised within the coupled Hartree-Fock method. Only the projection of second-order perturbed orbitals onto the subspace spanned by unperturbed virtual orbitals is computed. The entire molecular symmetry is exploited to reduce computational effort: a reduced two-electron integral file containing only symmetry-distinct matrix elements over the atomic basis functions is processed at each iteration. In addition, only symmetry-independent first-and second-order perturbed density matrices need to be calculated. An efficient computer program implementing the present approach has been developed.

scholarly journals Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm

2001 ◽  
Vol 114 (19) ◽  
pp. 8282-8292 ◽  
Author(s):  
Maho Nakata ◽  
Hiroshi Nakatsuji ◽  
Masahiro Ehara ◽  
Mitsuhiro Fukuda ◽  
Kazuhide Nakata ◽  
...  
Keyword(s):  
Semidefinite Programming ◽  
Second Order ◽  
Programming Algorithm ◽  
Density Matrices ◽  
Reduced Density Matrices ◽  
Variational Calculations ◽  
Reduced Density

scholarly journals Correlation energy density from ab initio first‐ and second‐order density matrices: A benchmark for approximate functionals

1995 ◽  
Vol 103 (23) ◽  
pp. 10085-10094 ◽  
Author(s):  
Péter Süle ◽  
Oleg V. Gritsenko ◽  
Ágnes Nagy ◽  
Evert Jan Baerends
Keyword(s):  
Energy Density ◽  
Ab Initio ◽  
Correlation Energy ◽  
Second Order ◽  
Density Matrices

Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

2015 ◽  
Vol 143 (24) ◽  
pp. 244116 ◽  
Author(s):  
Rogelio Cuevas-Saavedra ◽  
Paul W. Ayers ◽  
Viktor N. Staroverov
Keyword(s):  
Second Order ◽  
Density Matrices ◽  
Reduced Density Matrices ◽  
Exchange Correlation ◽  
Reduced Density
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