On Dec 10, 2007, at 11:52 , Clark Lee wrote: > I am very appreciated getting some literature or theoretical > background > about 'local density of electronic entropy'.
I am not aware of any specific reference and don't know what the code that calculates it actually does; my guess is that it is the entropy of a Fermi-Dirac gas, f log(f) + (1-f)log(1-f), where f is the occupancy (can be found in textbooks), weighted with the local density of states at the Fermi energy: \sum_i |\psi_i(r)|^2 \delta(E_F-e_i) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
