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Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional.
- Source :
-
Physical Review Letters . 9/25/2015, Vol. 115 Issue 13, p137402-1-137402-5. 5p. - Publication Year :
- 2015
-
Abstract
- We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors, and metals. We show that this can be achieved within time-dependent current-density-functional theory using a simple dynamical polarization functional. We derive this functional from physical principles that govern optical spectra. Our method is truly predictive because not a single parameter is used. In particular, we do not use an ad hoc material-dependent broadening parameter to compare theory to experiment as is usually done. Our approach is numerically efficient; the cost equals that of a calculation within the random-phase approximation. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00319007
- Volume :
- 115
- Issue :
- 13
- Database :
- Academic Search Index
- Journal :
- Physical Review Letters
- Publication Type :
- Academic Journal
- Accession number :
- 110345880
- Full Text :
- https://doi.org/10.1103/PhysRevLett.115.137402