QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Khattab on August 2, 2015, 01:47

Title: MPSH orbital denisty
Post by: Khattab on August 2, 2015, 01:47

Dear All :) :) :),
Can i measure the orbital density of MPSH on the clips atoms of an two- probe system???
Regards,
Khattab 

Title: Re: MPSH orbital denisty
Post by: Jess Wellendorff on August 3, 2015, 16:43

Dear Khattab,
I do not quite understand the question. What does MPSH denote?

Title: Re: MPSH orbital denisty
Post by: Khattab on August 7, 2015, 14:03

Dear Dr Jess wellendrof,
MPSH mean molecular projected self Hamiltonian,
Regards,
Khattab

Title: Re: MPSH orbital denisty
Post by: Anders Blom on August 7, 2015, 23:10

But the real question is, what is "orbital density"? And what are "clips atoms"?

Title: Re: MPSH orbital denisty
Post by: Khattab on August 20, 2015, 01:33

Dear Dr Anderson Blom,
Orbital density as i understand is the density of the electrons on given molecular orbital,
clips atoms are atoms used to link organic molecules to metallic electrode, in order to build a two-probe system, usually be sulfur atoms,

Regards,
Khattab   

Title: Re: MPSH orbital denisty
Post by: Anders Blom on August 20, 2015, 11:07

So what you probably want is to compute the eigenstate (http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.eigenstate.html) projected on some specific atoms.