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CDDF Material Type
Date: 2024/05/22 11:13
Name: Vipin Kumar

Dear OpenMX developers and Users,
While calculating the optical conductivity and dielectric function using CDDF scheme we set

CDDF.material_type 0 OR 1

0 is for insulators only

1 is for insulator and metal both

How about semiconductors with gaps between 0.2eV to 3.5 eV. What value do we need to choose for CDDF.material_type?

Thanks for the clarification.

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Re: CDDF Material Type ( No.1 )
Date: 2024/05/22 23:10
Name: Yung-Ting Lee

Dear Vipin,

CDDF.material_type 1 is the general case for calculating complete optical conductivity.

CDDF.material_type 0 is the special case for insulators to calculate optical conductivity
because some states do not need to be counted.
The speed of optical conductivity calculations will be faster.

(1) For 0.2 eV or small gaps case, one may use "1" for optical conductivity calculations.
(2) For > 1.0 eV case, one may try to use "0" for optical conductivity calculations.

It also depends on electronic temperature due to Fermi-Dirac distribution.
"CDDF.material_type 1" is a good option for calculating complete optical conductivity.

Best regards,
YT Lee

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