QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Utpal Sarkar on August 29, 2021, 16:27

Title: Raman spectra calculation
Post by: Utpal Sarkar on August 29, 2021, 16:27
Is it possible to calculate Raman spectra for different temperatures?
Title: Re: Raman spectra calculation
Post by: mlee on September 3, 2021, 13:41
It is not possible in the different temperature.
See https://docs.quantumatk.com/manual/Types/RamanSpectrum/RamanSpectrum.html
Title: Re: Raman spectra calculation
Post by: Tue Gunst on September 16, 2021, 17:29
I assume that the mechanism that you refer to is the peak position shift in Raman peaks?
The Raman peaks will shifts position due to anharmonic effects with temperature.
The best option currently would be to perform MD for a supercell to include anharmonic interaction.
In general, ensemble averaging the Raman spectra should do the job but that will of cause be computational heavy for a supercell.
A better solution would be to calculate anharmonic shifts in the phonon frequencies directly. QuantumATK currently doesn't support that but it is in the pipeline so stay tuned.