Abstract
We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code.
Original language | English (US) |
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Pages (from-to) | 1-14 |
Number of pages | 14 |
Journal | Computer Physics Communications |
Volume | 175 |
Issue number | 1 |
DOIs | |
State | Published - Jul 1 2006 |
All Science Journal Classification (ASJC) codes
- Hardware and Architecture
- General Physics and Astronomy