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Messages - Anders Blom

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1
I think those "dipole moments" are a bit different. For the 2D Janus TMDs, I believe the method is as simple as computing the net charge transfer between the two layers and multiplying with the distance between the layers. Granted, you need a clear definition of the "distance", but I imagine the distance between the metal atoms is a reasonable choice.

DOI:10.1039/C7TC05225A
DOI:10.1016/j.cplett.2021.138495
DOI:10.1016/j.apsusc.2022.155163

2
1. Yes, memory, and you found the right solution - more threads rather than more MPIs per node reduces memory usage but keep the speed roughly the same, in many cases.
2. There are two guides in the manual around performance/parallelization and memory usage:
https://docs.quantumatk.com/manual/technicalnotes/parallelization/parallelization.html
https://docs.quantumatk.com/manual/technicalnotes/advanced_performance/advanced_performance.html
It's hard to give a single advice that works for all systems, but QuantumATK speeds up very well to high count of cores, and the more memory you need, the more you should rely on threading rather than MPI.
3. To me this is a very natural part of the projection algorithm, not least considering the way QuantumATK uses atomic orbitals as basis. It also provides a logical way to interpret the results. If your larger system is not really an extension of something with a smaller periodicity, the effective band structure may not be the best tool to analyze the results. The band gap for any system can always be inferred from the density of states, and the curvature is the same as the effective mass basically, which can also be computed directly for the supercell system.

3
It should work for a slab configuration too, and I guess even a heterostructure.
As for the normalization, the absolute value is anyway typically not so accurate or relevant, what you are looking for are changes in the polarization with e.g. stress or geometry. As long as those calculations are run on the same volume/area, the overall normalization factor cancels out when looking at the trend.

4
There are basically two ways to interpret "temperature" in this context. You may see that there is an temperature for each electrode in a device calculation (and in fact also one for regular bulk calculations). These refer to the electron temperature, or more specifically the width of the Fermi distribution used to compute the occupation of eigenstates. It is easy to change this in a device to e.g. consider thermoelectric effects.

This, finite, temperature is to some extent a numerical trick to be able to use fewer k-points. If the Fermi distribution were a sharp step function, it would be very hard to reach convergence in the self-consistent cycle without a huge number of k-points. Formally this means that every calculation should be extrapolated to zero electron temperature by running successive calculations at lower and lower electron temperature, restarting from the higher temperature in each step to help convergence. In practice this is usually overlooked, and typically not that important :-)

Note however that the default electron temperature is QuantumATK is quite high (1000 K) to help convergence, in particular for metals, but it often leads to a Fermi level that is a bit offset from the center of the  band gap where it should be in our definition of zero energy. So for insulators and semiconductors it is strongly recommended to lower the default to 200-300 K to avoid incorrect results.

Separately, if you want to consider the lattice temperature, things get more complex fast. Now you have to introduce phonons, or lattice vibrations, to move the atoms around from their equilibrium positions. There is a special technique in QuantumATK for this, see https://docs.quantumatk.com/manual/Types/SpecialThermalDisplacement/SpecialThermalDisplacement.html, which perhaps is a bit unknown, but can be very powerful. It has been used to compute e.g. the dielectric constant or band gap as a function of temperature. A straightforward but more time-consuming approach is to use molecular dynamics (MD) to evolve the geometry at finite temperature over time, and compute the property of interest for a sequence of time-steps, and average. The result should be equivalent to the STD method, as has been verified for e.g. temperature-dependent conductance of metal nanowires.


5
Can you share the HDF5 files so I don't have to rerun all calculations?

6
Point 2 is probably not a way forward, you'd just end up reimplementing the feature we have.

What did you try so far? The whole point of the effective band structure is that the supercell has a lot more atoms than the original primitive cell, so that is not a fundamental limitation.

Do you have any reference publication for the plot you want to make? I am not sure this is a clearcut application of the effective band structure method. What information will you gain from the effective band structure which is not seen from just doing the corresponding calculation of the supercell (which you need to do anyway)?

7
Tough question. Since there are many potentials for SiO2 you may want to play around with different ones. Perhaps having partial charges like in COMB will be helpful. Or not. One simple needs to run the simulations to find out.

8
Thanks, Troels!

I made a small modification that also prints the spin-polarized currents, plus added an option that allows you to choose if you want to see all the plot on the screen or not.

9
I hope this provide more clarity than I can fit into a short answer here:
https://docs.quantumatk.com/tutorials/atk_transport_calculations/atk_transport_calculations.html

10
The more automated transfer of data was for a narrow and specific task (dopant diffusion) and has since been discontinued.

For most cases, using QuantumATK output in Sentaurus is merely a matter of putting a few numbers in the proper input file place in the TCAD tool, so it doesn't really need a piece of software. If you have more advanced needs, please reach out by PM or email.

11
General Questions and Answers / Re: I can't preview the data
« on: March 12, 2025, 09:00 »
Older versions of NanoLab could have such problem, but I never experienced it in the newer releases.

12
In general noncollinear calculations can be hard to converge, it may be better to first do a collinear calculation to get a better starting guess for the populations and spins, then run the noncollinear model based on that.

13
The code uses a slightly different expression than actually shown in the manual.
Following J. Phys. Soc. Jpn. 88, 114706 (2019), p. 6. it diagonalizes the coupling matrix (with the unit matrix subtracted) and picks the largest eigenvalue.
If you think there is something wrong in this approach or have further problems, please send me a direct message and make sure to include input/output for a deeper analysis. I can also then share a small script corresponding to what the code does internally.

14
I don't recall this video mentioning equivalent molecular concentration... It talks about equivalent doping, which you get from looking at the charge transfer from the 2D material to the molecule.

15
It climbs in bias also to the negative side, but it only uses the previous point, not multiple biases.

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