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Calculating microscopic permittivity 
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#1
Jul114, 07:02 AM

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P: 3,564

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 kdependent dielectric function (tensor) for periodic crystals. Any proposals? 


#2
Jul714, 04:20 PM

P: 101

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? 


#3
Jul814, 03:01 AM

Sci Advisor
P: 3,564

Thank you for your answer!
When you work with a kdependent 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. 


#4
Jul814, 06:35 AM

P: 101

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.



#5
Jul814, 12:53 PM

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