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Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory
- Publication Year :
- 2007
-
Abstract
- The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within Kohn-Sham theory via the Optimized Effective Potential (OEP) yields polarizabilities close to the ones from highly accurate wavefunction-based calculations and exceeding the quality of exact-exchange-OEP. The orbital structure obtained with the OEP-SIC functional and approximations to it are discussed.<br />Comment: accepted for publication in Physical Review Letters
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.0708.2870
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevLett.100.133004