[Pw_forum] Optical Properties Postprocessing Package

[Paul M. Grant]

I've done a crude search of the pw_forum archives (and also the manual for
PWscf) and was not able to find any mention of a postpocessing package that
would compute from the band eigen-output of pw.x the (perhaps anisotropic)
optical properties (epsilon(omega), refractive indices, reflectance, sum
rules, etc.) of the system under study (such as contained in the properties
portion of the UK packages CASTEP and CRYSTAL).  At a very minimum, one
would require computing the imaginary part of the epsilon(omega) and the
plasma tensors (this latter quantity results from the integration of the
dyad product of the k-space directional group velocities over the Fermi
surface of an anisotropic metal).  Does a PP tool such as this exist with
the PWscf community?

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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