Welcome to the udkm1Dsim toolbox

The udkm1Dsim toolbox is a collection of Python classes and routines for simulating the thermal, structural, and magnetic dynamics of one-dimensional sample structures following ultrafast laser excitation. It also enables the calculation of the corresponding light and X-ray scattering response, providing a unified framework for modeling coupled ultrafast dynamics and their experimental observables.

The udkm1Dsim toolbox provides a comprehensive framework for defining arbitrary layered structures at the atomic level, supported by a rich database of element-specific physical properties. Ultrafast excitation is described using an N-temperature model, a widely used approach for simulating energy transfer following ultrafast optical excitation. Structural dynamics driven by thermally induced stresses are calculated using a linear-chain model of coupled masses and springs, while magnetization dynamics can be simulated with Landau–Lifshitz-type models. The resulting optical and X-ray scattering response is computed using kinematical or dynamical scattering theory, including resonant magnetic X-ray scattering, enabling direct comparison between time-resolved simulations and a wide range of ultrafast scattering experiments.

The simulation framework is highly modular. Each module returns standard numpy arrays that can be inspected, modified, or used directly as input for subsequent simulations, allowing users to build customized workflows with ease.

[!NOTE] The udkm1Dsim toolbox was initially developed for MATLAB® in the Ultrafast Dynamics in Condensed Matter group of Prof. Matias Bargheer at the University of Potsdam, Germany.

[!TIP] The MATLAB® source code is still available at github.com/dschick/udkm1DsimML.

The current toolbox, written in Python, is maintained by Daniel Schick at the Max Born Institut, Berlin, Germany.

Documentation

The documentation can be found at udkm1Dsim.readthedocs.io.

Citation

Please cite the latest publication if you use the toolbox in your own work:

[!NOTE] Schick, D., udkm1Dsim - A Python toolbox for simulating 1D ultrafast dynamics in condensed matter, Comput. Phys. Commun. 266, 108031 (2021) (preprint).

You can also cite the original publication if appropriate:

[!NOTE] Schick, D., Bojahr, A., Herzog, M., Shayduk, R., von Korff Schmising, C. & Bargheer, M., udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter, Comput. Phys. Commun. 185, 651 (2014) (preprint)

Installation

Installing with pip

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

Optionally, you can also let pip install directly from the repository:

> pip install git+https://github.com/dschick/udkm1Dsim.git

You can have the following optional installation to enable parallel computations, unit tests, as well as building the documentation:

> pip install udkm1Dsim[parallel]
> pip install udkm1Dsim[testing]

Installing with conda

You can install directly from conda-forge using conda:

> conda install -c conda-forge udkm1dsim

or using mamba:

> mamba install udkm1dsim

See udkm1dsim-feedstock for more details

Contribute & Support

If you are having issues please let us know via the issue tracker.

You can also ask questions, share ideas, or engage with community members via the discussions.

You can contribute to the project via pull-requests following the GitHub flow concept.

Contributers

Thanks to all who have contributed to the udkm1Dsim toolbox!

License

The project is licensed under the MIT license.