[Pw_forum] on the finite electric field method
li niu
niuli1978 at yahoo.com.cn
Tue Apr 24 16:08:34 CEST 2007
Dear all ,
I want to investigate Raman spectra in the case of large disordered system from first principles. I saw the exmple30 and 31, but they only gave the dielectric constant and Born effective charge by Moden polarizability theory.
How can I obtain Raman coupling tensor by numerically calculating second derivatives of the atomic forces with respect to the electric field?
[in RAMAN SPECTRA OF DISORDERED OXIDES FROM FIRST PRINCIPLES written by PAOLO UMARI]?
I did not find those from the forum.
Thank you in advance!
Niu Li
---------------------------------
抢注雅虎免费邮箱3.5G容量,20M附件!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070424/debbda22/attachment.htm
More information about the Pw_forum
mailing list