New compact density matrix averaged ANO basis sets for relativistic calculations

2018 ◽  
Vol 149 (19) ◽  
pp. 194102 ◽  
Author(s):  
Per-Olof Widmark ◽  
J. Patrick Zobel ◽  
Victor P. Vysotskiy ◽  
Takashi Tsuchiya ◽  
Valera Veryazov
Keyword(s):  
Density Matrix ◽  
Basis Sets ◽  
Compact Density

Third-Harmonic Generation in Special Parabolic Quantum Wells

2013 ◽  
Vol 760-762 ◽  
pp. 392-396
Author(s):  
You Bin Yu
Keyword(s):  
Quantum Well ◽  
Density Matrix ◽  
Quantum Wells ◽  
Harmonic Generation ◽  
Third Harmonic Generation ◽  
Third Harmonic ◽  
The Third ◽  
Compact Density ◽  
Asymmetric Quantum ◽  
Parabolic Quantum Wells

Third-harmonic generation in a special asymmetric quantum well is investigated. The third-harmonic generation coefficient is carried out by applying compact-density-matrix method. The numerical results are presented for a GaAs/AlGaAs asymmetric quantum well. The very large third-harmonic generation coefficient is obtained in this quantum well. Moreover, the third-harmonic generation coefficient dependents on the quantum well parameters are investigated, respectively.

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2) ◽  
pp. 87 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2-3) ◽  
pp. 87-114 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Constrained density matrix study of simple basis sets for helium

1973 ◽  
Vol 58 (6) ◽  
pp. 2388-2392 ◽  
Author(s):  
George A. Henderson ◽  
Michael A. Lee
Keyword(s):  
Density Matrix ◽  
Basis Sets ◽  
Simple Basis

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 92 (3) ◽  
pp. 149-181 ◽  
Author(s):  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Ignacio Nebot-Gil ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1990 ◽  
Vol 77 (5) ◽  
pp. 291-306 ◽  
Author(s):  
Per-Olof Widmark ◽  
Per-�ke Malmqvist ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1991 ◽  
Vol 79 (6) ◽  
pp. 419-432 ◽  
Author(s):  
Per-Olof Widmark ◽  
B. Joakim Persson ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

scholarly journals Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets

2018 ◽  
Vol 74 (2) ◽  
pp. 131-142 ◽  
Author(s):  
Saber Gueddida ◽  
Zeyin Yan ◽  
Jean-Michel Gillet
Keyword(s):  
Density Matrix ◽  
Magnetic Structure ◽  
Reduced Density Matrix ◽  
Basis Sets ◽  
Data Sets ◽  
Spin Population ◽  
Structure Factors ◽  
Potential Benefits ◽  
Reduced Density ◽  
Pseudo Data

The paper describes a joint refinement model of the spin-resolved one-electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo-data. In particular, magnetic Compton profiles have a strong effect not only on the off-diagonal elements of the spin-resolved one-electron reduced density matrix but also on its diagonal elements.

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