Calculating microscopic permittivity

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Discussion Overview

The discussion revolves around the calculation of the microscopic omega and k-dependent dielectric function (tensor) for periodic crystals, with a focus on the use of quantum chemistry software and ab initio methods. Participants explore theoretical approaches, existing data, and specific materials for analysis.

Discussion Character

  • Exploratory, Technical explanation, Debate/contested

Main Points Raised

  • One participant seeks recommendations for quantum chemistry software capable of calculating the dielectric function for periodic crystals.
  • Another participant questions how deeply into first principles the original poster intends to go and inquires about the availability of existing crystal and electronic structure data for the system in question.
  • A participant notes that magnetic effects are included when working with a k-dependent dielectric function and mentions plans to test known compounds like NaCl or quartz.
  • One participant references solid state textbooks for analytic solutions, indicating that these solutions are limited to certain wavelengths.
  • A later reply emphasizes the desire for ab initio methods rather than approximations, suggesting a preference for more fundamental approaches to the problem.

Areas of Agreement / Disagreement

Participants express differing views on the methods and approaches to calculating the dielectric function, with no consensus on a specific software or methodology. The discussion remains unresolved regarding the best path forward.

Contextual Notes

Limitations include the lack of specific data sets mentioned by participants and the dependence on the definitions of dielectric function and related parameters. The discussion also highlights the challenge of finding comprehensive solutions across varying wavelengths.

DrDu
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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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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?
 
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.
 
I'm looking at my kittel and Ashcroft / Mermin solid state books. There are some nice analytic solutions, though only at some wavelengths.
 
Last edited:
rigetFrog said:
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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