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Results for matlab
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5
votes
0
answers
134
views
EPR spectrum simulation [closed]
I found EasySpin:
EasySpin is an open-source MATLAB toolbox for simulating Electron Paramagnetic Resonance (EPR) spectra
But it requires MATLAB. Are there any good alternatives? …
8
votes
1
answer
763
views
How to calculate the d-band from pdos data?
Is there a way to use this formula using MatLab, or any other software to integrate the pdos curve (maybe a piece of code)? Any help would be appreciated :) …
- 1,003
6
votes
2
answers
474
views
Fitting of Brich-Murnaghan equation of state
I would appreciate guidance on the best fitting procedure and, if possible, the provision of a Python or MATLAB script for this purpose. Your assistance would be greatly appreciated. …
3
votes
0
answers
32
views
How to calculate the octahedral distortion parameters from CIF or xyz files of perovskites?
I checked this paper: https://pubs.rsc.org/en/content/articlelanding/2017/sc/c7sc01590a
It has a supplementary file and a CIF file which has a matlab code (in pages 20-22), which has some hints to calculate …
- 781
3
votes
0
answers
32
views
How to resolve discrepancy between simulated and analytical diffusive particle statistical b...
analytically that the PDF of such a particle is given by:
$$\frac{1}{\sqrt{4\pi D t} }\exp\big(-\frac{(z-d)^2}{4Dt})+\frac{1}{\sqrt{4\pi D t} }\exp\big(-\frac{(z+d)^2}{4Dt})$$
Now, I am using this code in MATLAB …
- 131
9
votes
1
answer
3k
views
How to calculate a structure factor from a radial distribution function?
In posting here, I feel that my question is equal parts Matlab and computational physics. …
user2026
2
votes
Accepted
How to calculate the d-band from pdos data?
Numerical integration for evenly-spaced data can be performed using trapz function in MATLAB. …
- 4,376
8
votes
1
answer
447
views
Silica (α-cristobalite) water system generation
Therefore, it feels a bit complicated when defining the bonds and angles in the system using Matlab or python. …
- 183
20
votes
10
answers
5k
views
GUIs for Quantum Chemistry... Where are they?
Maybe a sort of MATLAB for matter modelling would be the more appropriate way of defining what I feel is lacking in this space.
EDIT on 18/11/2021 : Thank you everyone for these very clear answers ! …
- 1,411
9
votes
1
answer
277
views
What is the right way to calculate <A><A>?
We are confused because someone has suggested that np.var(Total) from Python or a corresponding function from Matlab are not the way to calculate it because they eliminate any negative signs on component …
- 201
11
votes
What is a good programming language for matter modeling?
more neatly or easily than MATLAB. … MATLAB has its own Q/A site called "MATLAB Answers" whereas for Python all I know is that it's a "tag" in StackOverflow. …
2
votes
Error running USPEX with VASP locally
You may be able to resolve this issue by making MATLAB use your system's libstdc++ instead of the libstdc++ shipped with MATLAB. … sudo" if needed or work with your system administrator):
cd into your MATLAB sys/os/glnxa64 directory. …
- 111
18
votes
GUIs for Quantum Chemistry... Where are they?
MATLAB is my favorite software for general numerical computing, and I've mentioned it a lot here. … This is where I think MATLAB really wins against its competitors like numpy, Mathematica, Sage, etc. …
12
votes
Script to generate input files for benchmark purpose
There's also a folder called MATLAB containing the skeleton of an alternative solution I wrote. …
12
votes
1
answer
411
views
How to numerically solve real-space 1D time-independent Schrodinger equation using 2D moment...
I do not wish to use DFT and ab initio techniques, just simple numerical software like Python or MATLAB. …
- 2,431