Recent Posts

1

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.

2

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

3

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.

4

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...

5

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

6

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?

7

General Questions and Answers / Re: Implementing a new Reactive Forcefield

« Last post by AsifShah on May 2, 2024, 04:03 »

Dear Admin,
Any update on this?
Here is the actual paper where this ReaxFF was implemented


https://pubs.acs.org/doi/10.1021/acs.jpcc.2c01075#:~:text=Abstract-,We%20present%20a%20new%20Reactive%20Force%20Field%20(ReaxFF)%20parameter%20set,simulations%20of%20Mo%2DS%20structures.&text=2-,structure%20in%20crystallization%20simulations.,unknown%20rock%20salt%20MoS%20structure.

8

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by Anders Blom on May 1, 2024, 20:10 »

I think the way we evaluate the dipole from the electron density is basically limited to molecules. For monolayers with voltages applied etc, it's more relevant to consider the dielectric response, i.e. the field gradient in the material vs. the external electric field.

9

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by MariaWJ on May 1, 2024, 09:39 »

So the final unit should then be bohr*e, great. I am actually using electron difference density with a script adapted from your tutorial, but thanks for the heads up. I have a final curious question, would this dipole approach actually be applicable for periodic boundary conditions or is this purely molecular?
I am trying to calculate both polarization using the dipole for a monolayer with a bias. The bias I create with the metal plates but the dipole and  seem to respond rather drastically yielding too high values, so I just wondered if maybe I shouldn't do dipole with periodic boundaries?

Hope you have some insight

10

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by Anders Blom on April 30, 2024, 20:28 »

Yes, it's a mistake. At some point in the ancient past numpy.dot would strip off the unit so we had to reapply now, but now it gets multiplied in with the unit already applied.

Just skip the length_unit**3 and it works better! However, also see https://forum.quantumatk.com/index.php?topic=10790 about why you should use the ElectronDifferenceDensity, rather.