Heßelmann A, Görling A (2011)
Publication Type: Journal article, Original article
Publication year: 2011
Original Authors: Heßelmann A., Görling A.
Publisher: American Physical Society
Book Volume: 106
Article Number: 093001
Journal Issue: 9
DOI: 10.1103/PhysRevLett.106.093001
A correlation functional that is termed exact-exchange random phase approximation (EXX-RPA) functional and is obtained with the exact frequency-dependent exchange kernel via the fluctuation-dissipation theorem is shown to correctly describe electron pair bonds in the dissociation limit without the need to resort to symmetry breaking in spin space. Because the functional also yields more accurate electronic energies for molecules in their equilibrium geometry than standard correlation functionals, it combines accuracy at equilibrium bond distances and in dissociation processes with a correct description of spin, something all commonly employed correlation functionals fail to do. The reason why the EXX-RPA correlation functional yields distinctively and qualitatively better results than RPA approaches based on Hartree-Fock and time-dependent Hartree-Fock is explained. © 2011 American Physical Society.
APA:
Heßelmann, A., & Görling, A. (2011). Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional. Physical Review Letters, 106(9). https://dx.doi.org/10.1103/PhysRevLett.106.093001
MLA:
Heßelmann, Andreas, and Andreas Görling. "Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional." Physical Review Letters 106.9 (2011).
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