[Q-e-developers] arbitrary q point anharmonic force constants

Samuel Huberman samuel.huberman at utoronto.ca
Tue Mar 20 18:21:50 CET 2012


The current d3.x program evaluates the anharmonic force constants for
(0,-q,q). Work by Garg et al (http://prl.aps.org/pdf/PRL/v106/i4/e045901)
and Broido et al.
(http://apl.aip.org/resource/1/applab/v91/i23/p231922_s1) have
calculated the AFCs for arbitrary q sets (q,q',q'') using the formulation
from Deinzer et al.(http://prb.aps.org/abstract/PRB/v67/i14/e144304). Is
there any work being done to add this capability to d3.x?

Samuel Huberman
MASc Candidate
Department of Mechanical and Industrial Engineering
University of Toronto
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