QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HRS on July 10, 2015, 10:50

Title: The dipole matrix element
Post by: HRS on July 10, 2015, 10:50

Dear Developers of ATK,

is it possible to calculate the dipole matrix element between  selected  state n and m?.
 For example between  frist valence band states and second conduction band states ?(for calculation of the optical selection rules).
Normaly, in calculation of the susceptibility tensor based on the Kubo-Greenwood formula,
this parameter is calculated.

best regards

Title: Re: The dipole matrix element
Post by: Jess Wellendorff on July 20, 2015, 14:57

Yes, the dipole matrix elements are indeed used by ATK when calculating the susceptibility tensor (see the notes for the OpticalSpectrum object in the reference manual: http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.opticalspectrum.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.opticalspectrum.html)). However, it is currently not possible to extract those matrix elements to Python. But perhaps all you really need is the Optical Spectrum?