Hi Julie, For solids: There is a paper by Ambrosch-Draxl on calculating the optical properties of solids (In the FP-LAPW basis). The third and fourth pages are relevant though: C. Ambrosh-Draxl, J O. Sofo, "Linear optical properties of solids within the..." Comp. Phys. Comm. 175 (2006) pg 1-16 There is also a correction that needs to be included to the matrix elements when calculating the transitions in momentum space because siesta uses non-local pseudopotentials. The ref for that is: Read A J and Needs R J 1991 Phys. Rev. B 44 13071 For a good review of optical calculations in general see: 1. Onida, G., L. Reining, and A. Rubio, Electronic excitations: density-functional versus many-body Green's-function approaches. Reviews of Modern Physics, 2002. 74(2): p. 601-659.
Cheers, Marty 2008/12/12 Julie Smart <smart.ju...@rocketmail.com>: > Hello all, > > Is it possible to introduce a more detailed refrence for the optical > calculations in ""Siesta""? Pls do not address me to known "solid states" > books. I want to know what approaches "siesta" uses. > > Regards, > Julie Smart > > Caltech University > www.caltech.edu > > > >
