Unanswered Questions
50 questions with no upvoted or accepted answers
22
votes
0
answers
248
views
Is there a software that can do derivatives with respect to user defined vibrational modes?
I'm doing some property calculations that depend on a sum of derivatives of some quantity with respect to normal vibrational modes. I was hoping to find some physical intuition relating the type of ...
- 15.9k
6
votes
0
answers
105
views
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
6
votes
0
answers
77
views
Benchmarking DFT vs Experimental Gaps - Confusion over Fundamental and Optical Gaps
Recently, I've come across discussions about the differences between fundamental (or electronic) bandgaps and optical bandgaps, with the two quantities differing mainly by the electron-hole binding ...
- 1,366
5
votes
0
answers
36
views
What are good test cases for benchmarking and scaling studies of SIESTA on up to a few thousand cores?
Subject says it all. I'm looking for SIESTA test cases suitable for benchmarking and scaling studies on clusters having up to a few thousand cores.
4
votes
0
answers
78
views
Determining bonding characteristics of a structure from PDOS
Recently, I have been working with PDOS. I can read and understand PDOS to some extent, but I am not an expert in it. These are some of the graphs I have been working on. Can someone explain how to ...
- 731
4
votes
1
answer
56
views
Electronic transport calculations With Transiesta and Spin-Orbit
What is the version of SIESTA that is capable of performing transport calculations with TranSIESTA, including spin-orbit coupling?
CommunityBot
- 1
3
votes
0
answers
25
views
When performing the transiesta calculation, the device does not converge
I am attempting to perform an electronic transport calculation, where the electrode calculations are converging normally, but the device as a whole is not converging.
...
- 4,394
3
votes
0
answers
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
3
votes
0
answers
13
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pseudohydrogen (Z = 1.25) surface passivation in SIESTA
i am dealing with the passivation of a GaAs surface with pseudohydrogens (i.e. hydrogens with nuclear charge Z = 1.25). However, in ATOM, i can only generate PP with Z=1.2 or 1.3, and a bigger problem ...
3
votes
0
answers
27
views
Difference in DOS and Transmission in the ballistic regime
Regarding the calculation of the transmission function, I understand that this is related to the number of modes * the transmission probability, and in the case of ballistic calculations the ...
- 1,453
3
votes
0
answers
94
views
Plotting Siesta Band Structure in Origin
I have obtained .bands file for my system using SIESTA. I furthur used the utility gnubands to convert it into ...
- 453
3
votes
0
answers
34
views
Visualization of phonon modes in siesta
When I try to visualize phonon modes using vib2xsf utility in siesta (DFT code) for a nanowire system, the utility gives an error "Error reading real part of eigenvector 1 iat= ...
- 369
3
votes
0
answers
57
views
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
3
votes
0
answers
78
views
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 ...
3
votes
0
answers
71
views
Reproduce Dissociation Energy of BH molecule with PySCF
I want to reproduce the bond dissociation energy of the BH molecule as stated in the book 'Molecular Electronic Structure Theory' by Helgaker et al, (chapter 8.3.1), using FCI with 1 frozen core ...
- 31