UDKM1DSIM—A simulation toolkit for 1D ultrafast dynamics in condensed matter

Schick, D.; Bojahr, A.; Herzog, Marc; Shayduk, R.; von Korff Schmising, C.; Bargheer, M.

doi:10.1016/j.cpc.2013.10.009

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UDKM1DSIM—A simulation toolkit for 1D ultrafast dynamics in condensed matter

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Herzog, Marc
Institut für Physik and Astronomie, Universität Potsdam;
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Citation

Schick, D., Bojahr, A., Herzog, M., Shayduk, R., von Korff Schmising, C., & Bargheer, M. (2014). UDKM1DSIM—A simulation toolkit for 1D ultrafast dynamics in condensed matter. Computer Physics Communications, 185(2), 651-660. doi:10.1016/j.cpc.2013.10.009.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-B4CC-F

Abstract

The udkm1Dsim toolbox is a collection of matlab (MathWorks Inc.) classes and routines to simulate the structural dynamics and the according X-ray diffraction response in one-dimensional crystalline sample structures upon an arbitrary time-dependent external stimulus, e.g. an ultrashort laser pulse. The toolbox provides the capabilities to define arbitrary layered structures on the atomic level including a rich database of corresponding element-specific physical properties. The excitation of ultrafast dynamics is represented by an N-temperature model which is commonly applied for ultrafast optical excitations. Structural dynamics due to thermal stress are calculated by a linear-chain model of masses and springs. The resulting X-ray diffraction response is computed by dynamical X-ray theory. The udkm1Dsim toolbox is highly modular and allows for introducing user-defined results at any step in the simulation procedure.