6 votes

Basics of numerical energy minimization techniques used in molecular dynamics?

AFAIK most MD codes do something like conjugate gradients or BFGS for energy minimization. Your option 1 is Metropolis Monte Carlo, while option 2 sounds like the FIRE algorithm. However, why ...
Susi Lehtola's user avatar
  • 19.1k
2 votes

How do I find the electric field components from an FDTD simulation using GPAW?

You can get the induced field components from an induced field object. If you call your induced field object ind, then you can get the Fourier transform of the field components by accessing ind....
Jason M Gray's user avatar
1 vote

Reading complex potential into CP2K

If I'm interpreting the manual correctly, it is not possible to define a complex external potential in CP2K. It specifies that the VALUES keyword to define the ...
Tyberius's user avatar
  • 15.5k

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