Questions tagged [matlab]
Questions about or involving MATLAB (will be populated when bumping up questions becomes less of an issue, i.e. when our unanswered queue is smaller).
3
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How to calculate a structure factor from a radial distribution function?
I have been trying to take an FFT of the radial distribution function to calculate a structure factor. My understanding is this is the same as the regular FFT from the time to frequency domain. The ...
- 1,453
7
votes
1
answer
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How to calculate the d-band from pdos data?
I am trying to find the d-band center of pdos data generated using quantum espresso 6.8.
I'm aware that this maybe calculated by the formula:
$$ \frac{\int_{-\infty}^\infty E \cdot \textrm{pdos}(E)dE}{...
- 731
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GUIs for Quantum Chemistry... Where are they?
I have a general and maybe a little silly / funny question.
Why don't most CompChem or QuantumChem software have a GUI? SIESTA is trying with Simune as far as I know, but even proprietary software ...
- 1,318