Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theories

2003 ◽  
Vol 119 (13) ◽  
pp. 6443-6447 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Katarzyna Pernal ◽  
Marcin Buchowiecki
Keyword(s):  
Repulsion Energy ◽  
Electron Repulsion

Systematic construction of approximate one-matrix functionals for the electron-electron repulsion energy

2002 ◽  
Vol 117 (21) ◽  
pp. 9560-9566 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Katarzyna Pernal ◽  
Paul Ziesche
Keyword(s):  
Systematic Construction ◽  
Repulsion Energy ◽  
Electron Repulsion

Helium: energies for singlets and triplets

2021 ◽  
pp. 178-190
Author(s):  
Geoffrey Brooker
Keyword(s):  
Variational Method ◽  
Wave Functions ◽  
Triplet States ◽  
Repulsion Energy ◽  
Electron Repulsion ◽  
Singlet States

“Helium: energies for singlets and triplets” discusses rival explanations as to why helium's triplet states lie below corresponding singlets. Computations reported in the literature show that triplet states have more compact wave functions than do corresponding singlet states, even though this makes the electron–electron repulsion energy larger for triplets. A simplified variational method is applied to an attempted calculation of the energies, but is inadequate, showing how helium is numerically unfriendly.

Electron-electron repulsion energy as a QSAR descriptor

2000 ◽  
pp. 84-95
Author(s):  
Ramon Carbó-Dorca ◽  
David Robert ◽  
Lluís Amat ◽  
Xavier Gironés ◽  
Emili Besalú
Keyword(s):  
Repulsion Energy ◽  
Electron Repulsion
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