Momentum space atomic first-order density matrices and ‘‘exchange-only’’ correlation factors

1990 ◽  
Vol 42 (5) ◽  
pp. 2622-2626 ◽  
Author(s):  
Rajeev K. Pathak ◽  
Sudhir A. Kulkarni ◽  
Shridhar R. Gadre
Keyword(s):  
Momentum Space ◽  
Density Matrices ◽  
First Order ◽  
Correlation Factors

Phase Space, Density Matrices, Energy Densities, and Exchange Holes

2001 ◽  
Vol 215 (10) ◽  
Author(s):  
M. Springborg ◽  
J. P. Perdew ◽  
K. Schmidt
Keyword(s):  
Quantum Mechanics ◽  
Phase Space ◽  
Momentum Space ◽  
Classical Mechanics ◽  
Quantum Mechanical ◽  
Phase Space Density ◽  
Density Matrices ◽  
Space Density

In the general case, quantum-mechanical quantities are represented by operators in position- or momentum-space representations, but in phase space they are represented by functions. The correspondence between classical mechanics and quantum mechanics is non-unique as a consequence of [

scholarly journals Genäherte natürliche Orbitale für die Grundzustände von Li und Li-; Elektronenaffinität von Li- / Approximate natural orbitals for the groundstates of li and li-; electron-affinity of li-

1972 ◽  
Vol 27 (5) ◽  
pp. 843-849 ◽  
Author(s):  
Norbert Grün
Keyword(s):  
Electron Affinity ◽  
Secular Equation ◽  
Slater Type ◽  
Density Matrices ◽  
Natural Orbitals ◽  
Atomic Orbitals ◽  
First Order

Abstract Starting from a set of Slater-type atomic orbitals with seven s-, four p-, one d- and one f-type functions the total wavefunction is constructed by a C I-calculation. The highest degree of the secular equation is 84 for Li (2S) and 142 for Li- (1S). By diagonalizing the first-order density matrices approximate natural orbitals are obtained. These are analysed and used again in a further C I-calculation. The best values for the electron-affinity are 0.572 eV and 0.614 eV. For the latter value only the correlaton energy of the L-shell of Li- is considered

Lower Bounds for the Eigenvalues of First‐Order Density Matrices

1965 ◽  
Vol 42 (8) ◽  
pp. 2791-2795 ◽  
Author(s):  
Werner Kutzelnigg ◽  
Vedene H. Smith
Keyword(s):  
Lower Bounds ◽  
Density Matrices ◽  
First Order
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