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).

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8 votes
1 answer
931 views

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
268 views

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
20 votes
10 answers
4k views

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