QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on August 1, 2016, 21:40

Title: Approximate spectral method
Post by: Dipankar Saha on August 1, 2016, 21:40

 Hello,

I find, that in your release note (2016) you have mentioned_
"Faster electron-phonon coupling calculations - up to 10x improvement in the general code, plus a new approximate spectral method that is even faster"
In this context, I just wanted to ask_

Is there any improvement(considering the computational load).... for  "Tph" calculation (using DFT) ?
___________

Besides,  what is this "approximate spectral method"?

Best_
Dipankar

Title: Re: Approximate spectral method
Post by: Jess Wellendorff on August 15, 2016, 14:52

Hi Dipankar.

If you by "Tph" mean the ordinary phonon transmisssion spectrum, then no, the new spectral method only works for the InelasticTransmissionSpectrum. As mentioned in the documentation (http://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html#NL.Analysis.InelasticTransmissionSpectrum.InelasticTransmissionSpectrum (http://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html#NL.Analysis.InelasticTransmissionSpectrum.InelasticTransmissionSpectrum)) the spectral method is now the default method for computing IETS. However, we have still to document how it works.