Unanswered Questions
27 questions with no upvoted or accepted answers
2
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How to adapt Einstein summation subscripts from 3-Index to 4-Index tensors in Numpy's einsum?
I am trying to apply frozen core approximation in order to get the effect of the forzen core orbitals on the 1-electron and 2-electron Hamiltonian. According to the notes on Page 28, the electronic ...
3
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0
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36
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How to correctly set the high-symmetry point path block when there are breakpoints in the recommended path?
I watched Dr. Mohan's tutorial video, and the settings he provided are as follows:
...
- 31
1
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52
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2
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41
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Is it reasonable to extract the Schottky barrier height from the zero-bias transmission spectrum?
The following question is based on discussions What's meaning of zero energy reference point in the energy-axis of zero-bias transmission spectrum extracted by sisl.get_sile('systemlabel.TBT....
- 167
2
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How to start a unrestricted hartree fock (UHF) calculation with a custom guess in PySCF?
At first I want to do a UHF calculation of Li$_2$ dimer with spin=6 which shall give a sequence of $\sigma_{1s} \sigma^*_{1s} \sigma_{2s} \pi_{2p_x} \pi_{2p_y} \pi_{2p_z}$ (ordering might be wrong) ...
1
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which electrode is better when calculating seeback coefficient of a 2D semiconductor? bulk metal electrodes or semiconductor material itself
I would like to calculate the seeback coefficient of a 2D semiconductor.
I am thinking,
If I use bulk metallic electrodes, the semicondutor itself is not heated because transiesta can only put ...
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0
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7
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Siesta: Is that the advantage of using bulk-like metallic electrodes we can calculate channel materials of arbitrary length?
When we talk about adding extra screening layers to screen charges towards electrodes when we use semiconductors as electrodes,it sounds like the screening layers are not what we expect in our device. ...
- 167
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siesta: Why are graphene nanoribbons with finite gaps used as electrodes without needing much more screening layers?
I did know one should use bulk-like metallic electrodes to avoid problems with screening and Fermi-level definition, and if I have to use semiconductors as electrodes, I need extra screening layers in ...
- 167
2
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41
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siesta: Why is the current 0 for V < 0.8?
I met same problem in this questionsiesta: current-voltage threshold value is not consistent with the band gap value
After I finished this tutorial https://github.com/zerothi/ts-tbt-sisl-tutorial/tree/...
- 167
3
votes
0
answers
57
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How to compute molar Gibbs free energy (chemical potential) for single molecule using gaussian09?
I want to calculate the Gibbs free energy of single gas molecule (AsH3) using Gaussian 09, but I am confused between "Thermal correction to Gibbs Free Energy" and "Sum of electronic and ...
- 71
1
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35
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Applying Pressure in z-direction in quantum espresso
I am working with Bilayer 2H-MoS2, interlayer spacing ~3A. I want to apply pressure in z-direction which can lead to reduction in interlayer spacing, and then calculating its electronic properties. so,...
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6
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105
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What are the parameters in PySCF's Selected Configuration Interaction code
Dear StackExchange Members,
I'm using the native PySCF implementation of selected configuration interaction (SCI). However, I can't seem to find any documentation detailing the algorithm or various ...
- 20.1k
3
votes
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78
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How did they calculate the indirect radiative recombination rate in this paper?
In this paper they calculated radiative recombination rates for Germanium using an effective mass model and I am trying to calculate the indirect spontaneous radiative recombination
rate related to ...
0
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30
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Spaces in Electronic band structure
I keep getting this whenever I try plotting the electronic band structure for CoRhMnGa on quantum Espresso, what could possibly cause the vertical spaces
2
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71
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Temperature effect on electronic properties
I'm particularly interested in studying how temperature affects electronic properties. However, I've been working with Quantum Espresso and its DFT + U functionality, and I'm struggling to understand ...
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