Questions tagged [finite-difference-time-domain]

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Basics of numerical energy minimization techniques used in molecular dynamics?

The question below describes my plan to make a basic molecular dynamics calculation using a Python script rather than a canned, self-contained program. There seems to be three parts: a model of the ...
uhoh's user avatar
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10 votes
1 answer
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Reading complex potential into CP2K

Is it possible to read a complex potential into CP2K? I have generated a potential using FDTD at a given frequency, which results in a complex result. The potential is to be read in to a real time ...
Jason M Gray's user avatar
9 votes
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Have FDTD methods made inroads into dynamical simulation of electron and/or X-ray scattering by crystals?

I'm afraid this question might be too basic or too naive or both, but here goes! For optical diffraction by periodic nano-structures (gratings, semiconductor manufacturing metrology) the rigorous ...
uhoh's user avatar
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7 votes
1 answer
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How do I find the electric field components from an FDTD simulation using GPAW?

I have been following the FDTD tutorials for GPAW, and have been able to determine how to print the electric field strength (magnitude), but not the components of the electric field. How would I do ...
Jason M Gray's user avatar
5 votes
0 answers
82 views

Packages that can model effects of intense electric fields from femtosecond compressed IR and EUV laser pulses on surfaces?

Laser-based and time-resolved ARPES are relatively1 new techniques to study atomic and especially electronic structure (necessarily) near crystal surfaces and of adsorbed 2D materials on those ...
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