Calculating microscopic permittivity

  1. DrDu

    DrDu 4,639
    Science Advisor

    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?
  2. jcsd
  3. 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?
  4. DrDu

    DrDu 4,639
    Science Advisor

    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.
  5. 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: Jul 8, 2014
  6. DrDu

    DrDu 4,639
    Science Advisor

    Rather approximations than solutions. I am looking for ab initio methods.
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