Recent Posts

1

General Questions and Answers / Re: Orbital coefficients

« Last post by lohy on Today at 10:53 »

Thank you for getting back to me. :-)
Say we have a C-O molecule. I define the orbital coefficient as how much the atomic orbitals of C is contributing to the molecular orbital(MO) - at e.g. the HOMO of the molecule. This I wanted to use to compare the HOMO of the molecule at different electric fields.

I also tried to use the 1D projector to compare the MOs(eigenstates), but got a bit suspicious about the unit (psi Å^-1.5).  Maybe you can clarify this?

I hope this makes sense.

2

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by Anders Blom on Yesterday at 23:12 »

If you mean ferroelectric polarization this can be evaluated (in-plane at least) the same way as for 3D bulk: https://docs.quantumatk.com/tutorials/polarization/polarization.html

3

General Questions and Answers / Re: Interfering and non-interfering contributions of the transmission function

« Last post by Anders Blom on Yesterday at 21:29 »

Did you check https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html? In principle all components are there, I think.

4

General Questions and Answers / Re: Orbital coefficients

« Last post by Anders Blom on Yesterday at 21:22 »

As you say, we might call it something else, but therefore we need to know how *you* define these coefficients :-)
And, it might help to know what you need them for, i.e. what analysis you can perform with them.

On the surface it sounds like you can just extract the Mulliken populations to know how much s, p, d contribution there is to a state, although it's a bit of a rough analysis.

5

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« Last post by Anders Blom on May 3, 2024, 20:47 »

Well, that is what the tutorial describes, and also you can study 100s of papers with QuantumATK on similar devices. As mentioned, we can answer specific questions, but we don't offer individual tutoring on using the software.

6

General Questions and Answers / Interfering and non-interfering contributions of the transmission function

« Last post by MolFET93 on May 3, 2024, 19:18 »

Dear QuantumATK community,

is it somehow possible by accessing and manipulating low-level entities, to get interfering and non-interfering contributions from the Transmission function as done in the following equations (5-8) from this paper: https://doi.org/10.1063/5.0141577

Moreover, is it possible to get each individual contribution of molecular orbitals to the transmission, and their phase (eqs 9-11)?

Thank you very much,
Chiara

7

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« Last post by techenthusiast on May 3, 2024, 08:31 »

Extremely Sorry for misunderstanding.   Kindly advise how to characterize the attached  device ( Electrically) . Thank You.

8

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« Last post by Anders Blom on May 2, 2024, 19:14 »

Not to be impolite but I honestly do not understand what you are asking, you need to be be clearer.

If you are following the tutorial and something doesn't work or you have a question on a particular step, you can ask about that. But don't expect other people to do your work for you...

9

General Questions and Answers / Orbital coefficients

« Last post by lohy on May 2, 2024, 13:14 »

Hi,

Is it possible somehow to get the orbital coefficients out when calculating the eigenstates of a molecule?

I cannot find anywhere in the documentation that mentions this, so it might be that you call it something else.

thank you in advance,

Louise

10

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by MariaWJ on May 2, 2024, 09:52 »

Thank you for the response, but should polarization then not be a good property to calculate for a monolayer? Or is that best for a bulk material? I have tried running it but again I get mysteriously large values, in fact almost the same as when I do the dipole over the volume. That makes me question, is the polarization actually calculated through the dipole as in the scripts?