QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: weixiang on November 1, 2018, 19:41

Title: How to Choose properly the E0 and E1 for using Energy interval method
Post by: weixiang on November 1, 2018, 19:41

Dear Quantumwise Experts,
In calculating the Inelastic transmission spectrum, there is a speed-up method called "Phonon Energy Intervals" that instead of calculating explicitly all the 3N phonon modes of the device, it groups the 3N modes into M energy intervals and we will only need to calculate these M new effective phonon modes. So that it is much faster.
My question is to choose E₀ and E₁, how to ensure the energy interval [E₀,E₁] span that of the phonon modes of the calculated dynamical matrix.  Is there a way to check the relevant information from the dynamical matrix object?

Title: Re: How to Choose properly the E0 and E1 for using Energy interval method
Post by: Petr Khomyakov on November 1, 2018, 21:47

I guess the only way of checking it is to calculate phonon density of states or phonon band structure, using the dynamical matrix.