Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

2021 ◽  
Vol 154 (12) ◽  
pp. 124116
Author(s):  
José Aarón Rodríguez-Jiménez ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Short Range ◽  
Open Shell ◽  
Wave Functions ◽  
Energy Correction

Short-range correlations in nuclear wave functions

1960 ◽  
Vol 17 ◽  
pp. 477-485 ◽  
Author(s):  
F. Coester ◽  
H. Kümmel
Keyword(s):  
Short Range ◽  
Wave Functions ◽  
Short Range Correlations

Studies in jj -coupling - II. Fractional parentage coefficients and the central force energy matrix for equivalent particles

1952 ◽  
Vol 214 (1119) ◽  
pp. 515-530 ◽  
Keyword(s):  
Invariant Theory ◽  
Short Range ◽  
Wave Functions ◽  
Central Force ◽  
Symplectic Groups ◽  
Energy Matrix ◽  
Linear Combinations ◽  
Special Transformation ◽  
Fractional Parentage

Jahn’s method of fractional parentage coefficients is adapted to obtain fully antisymmetric wave functions for the configurations j n of neutrons and protons, where j = 3/2, 5/2, 7/2, and n = 3 and 4. Invariant theory is used to obtain linear combinations of Slater integrals which have special transformation properties with respect to the unitary and symplectic groups. In this way it is shown how the ordering of levels in jj -coupling with short-range central inter­actions is determined by the eigenvalues of Casimir’s operator.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules

2016 ◽  
Vol 120 (32) ◽  
pp. 6459-6466 ◽  
Author(s):  
Kenji Sugisaki ◽  
Satoru Yamamoto ◽  
Shigeaki Nakazawa ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Polynomial Time ◽  
Quantum Algorithm ◽  
Open Shell ◽  
Wave Functions ◽  
Quantum Computers ◽  
Time Quantum

Open‐Shell Wave Functions for Conjugated Hydrocarbons

1961 ◽  
Vol 34 (4) ◽  
pp. 1446-1447 ◽  
Author(s):  
J. R. Hoyland ◽  
Lionel Goodman
Keyword(s):  
Open Shell ◽  
Wave Functions ◽  
Conjugated Hydrocarbons
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