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A Python Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter

Project description

udkm1Dsim

The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the structural dynamics and the according X-ray diffraction response in one-dimensional sample structures after ultrafast excitation. 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 of ultrafast dynamics is represented by an N-temperature-model which is commonly applied for ultrafast optical excitations. Structural dynamics due to thermal stresses 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 to introduce user-defined results at any step in the simulation procedure.

The udkm1Dsim toolbox was developed in the Ultrafast Dynamics in Condensed Matter group of Prof. Matias Bargheer at the University of Potsdam, Germany. The toolbox is currently maintained by Daniel Schick.

Documentation

The documentation can be found at readthedocs.io.

Citation

Please cite the following article if you use the udkm1Dsim toolbox for your own publications:

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) (preprint).

Installation

You can either install directly from pypi.org using the command

pip install udkm1Dsim

or if you want to work on the latest develop release you can clone udkm1Dsim from the main git repository:

git clone https://github.com/dschick/udkm1Dsim.git udkm1Dsim

To work in editable mode (source is only linked but not copied to the python site-packages), just do:

pip install -e ./udkm1Dsim

Or to do a normal install with

pip install ./udkm1Dsim

Project details


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