A local Kohn-Sham (KS) exchange-correlation potential is derived by localizing the second-order self-energy operator, using approximations to the linear response Sham-Schlüter equation. Thanks to the use of the resolution-of-identity technique for the calculation of the self-energy matrix elements, the method is very efficient and can be applied to large systems. The authors investigate the KS energy gaps and lowest excitation energies of atoms and small- and medium-size molecules. Reference KS energy gaps (from accurate densities) of atoms and small molecules can be reproduced with great accuracy. For larger systems they found that the KS energy gap is smaller than the one obtained from the local-density approximation, showing the importance of an ab initio correlation in the Kohn-Sham potential.
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7 June 2007
Research Article|
June 01 2007
Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap
E. Fabiano;
E. Fabiano
National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico,
Università del Salento
, Via per Arnesano, I-73100 Lecce, Italy
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F. Della Sala
F. Della Sala
National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico,
Università del Salento
, Via per Arnesano, I-73100 Lecce, Italy
Search for other works by this author on:
E. Fabiano
F. Della Sala
National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico,
Università del Salento
, Via per Arnesano, I-73100 Lecce, ItalyJ. Chem. Phys. 126, 214102 (2007)
Article history
Received:
November 27 2006
Accepted:
April 04 2007
Citation
E. Fabiano, F. Della Sala; Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap. J. Chem. Phys. 7 June 2007; 126 (21): 214102. https://doi.org/10.1063/1.2735300
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