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Calculating microscopic permittivity

by DrDu
Tags: microscopic, permittivity
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DrDu
#1
Jul1-14, 07:02 AM
Sci Advisor
P: 3,595
It has been quite some years since I last used quantum chemistry software.
Now I would like to use some program which allows the calculation of the microscopic omega and k-dependent dielectric function (tensor) for periodic crystals. Any proposals?
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rigetFrog
#2
Jul7-14, 04:20 PM
P: 111
If you had asked about permeability, I could've told you how to do that from scratch.

How far down into first principles do you need to go? Are there existing crystal and electronic structure data for your system?
DrDu
#3
Jul8-14, 03:01 AM
Sci Advisor
P: 3,595
Thank you for your answer!
When you work with a k-dependent dielectric function, magnetic effects are already included.
I don't have a specific data set yet, I would try out first some known compounds like NaCl or quartz.

rigetFrog
#4
Jul8-14, 06:35 AM
P: 111
Calculating microscopic permittivity

I'm looking at my kittel and Ashcroft / Mermin solid state books. There are some nice analytic solutions, though only at some wavelengths.
DrDu
#5
Jul8-14, 12:53 PM
Sci Advisor
P: 3,595
Quote Quote by rigetFrog View Post
I There are some nice analytic solutions, though only at some wavelengths.
Rather approximations than solutions. I am looking for ab initio methods.


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