QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Resear20 on March 21, 2021, 13:14

Title: Absorption coefficient
Post by: Resear20 on March 21, 2021, 13:14

Dear Users,

I would like to know if we can calculate the absorption coefficient spectrum of molecule by using quantumATK code.

Thank you for your help

Regards

Title: Re: Absorption coefficient
Post by: hadi9827 on March 22, 2021, 12:52

Hi,

You can calculate the opticalspectrum: https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html.

Best regards,

Title: Re: Absorption coefficient
Post by: Petr Khomyakov on March 24, 2021, 14:40

An additional comment is that the optical spectrum analysis object assumes an array of molecules, e.g., molecular crystal, rather than a single molecule. One can still do the calculation for a single molecule, but then there will be a dependence of the optical properties on the amount of vacuum around the molecular structure.