udkm1Dsim numerical toolbox

The udkm1Dsim toolbox is a collection of classes and routines to simulate the thermal, structural and magnetic dynamics in one-dimensional sample structures after ultrafast excitation as well as the according x-ray scattering response.

The toolbox provides the capabilities to define arbitrary layered structures on the atomic level including a rich database of element-specific physical properties. The excitation and evolution of the ultrafast dynamics in arbitrarily many subsystems (e.g. electrons, lattice, spin system) is represented by an N-temperature model which is commonly applied to model non-equilibrium dynamics in solids on ultrafast time scales. Structural dynamics due to thermal stresses originating from the various subsystems are calculated by a linear-chain model of masses and springs.

The resulting x-ray diffraction response is computed by kinematical or dynamical x-ray diffraction theory which can also include magnetic scattering.

The udkm1Dsim toolbox is highly modular and allows to introduce user-defined inputs at any step in the simulation procedure.

Detailed information can be found in the corresponding publication which should be kindly cited in publications containing any results obtained with this toolbox:
D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising & M. Bargheer, udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter, Comput. Phys. Commun. 185, 651 (2014).
Please find a preprint version of the publication here.

The udkm1Dsim toolbox was initially developed for MATLAB® in our group. The MATLAB® source code is available at https://github.com/dschick/udkm1DsimML.

The toolbox has been translated to Python and is maintained by Daniel Schick (Max-Born-Institute, Berlin, Germany). The Python source code is available at https://github.com/dschick/udkm1Dsim and the documentation can be found at https://udkm1dsim.readthedocs.io/en/latest/index.html.
A related preprint can be found here.