QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on April 2, 2013, 14:07

Title: dipole matrix element in Coulomb-meter (Cm)
Post by: marmotte on April 2, 2013, 14:07

Dear Developers of ATK,

is it possible to extract or save the dipole matrix element(in Coulomb-meter(Cm)) ?

best regards

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: Anders Blom on April 2, 2013, 17:01

See the end of http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondifferencedensity.html

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: marmotte on April 3, 2013, 09:47

This works fine ! Thank you Anders

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: marmotte on April 9, 2013, 09:31

One more question about the unit of dipole moment matrix. With ATK, we have e*Bohr – is this electric charge in CGS times Hydrogen Bohr Radius in Angstroms?

Thank you !

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: Anders Blom on April 9, 2013, 09:57

1 Bohr = 0.529177249 Angstrom and e is the electron charge

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: marmotte on April 9, 2013, 13:21

Dear Anders and ATK team,

I need your help again. From these dipole matrix calculation I need to know this transition between what and what?  If the code does not give the symmetry but tells what the dipole is, for example : <Band1|Z|Band2> and <Band1|X|Band2>  ?  is it possible to know from which band ? I need to know for each relevand band.

Title: Re: dipole matrix element in Coulomb-meter (Cm)
Post by: Anders Blom on April 9, 2013, 19:03

This is not a dipole moment for a particular transition, it's for the whole system. The quantity mostly makes sense for molecules.