udkm1Dsim -- A Python toolbox for simulating 1D ultrafast dynamics in condensed matter

TL;DR

The udkm1Dsim Python toolbox enables detailed simulation of ultrafast thermal, structural, and magnetic dynamics in 1D condensed matter structures, including X-ray scattering responses, with high modularity and user customization.

Contribution

It introduces a comprehensive, modular Python toolbox for simulating ultrafast dynamics and X-ray scattering in 1D layered structures, integrating multiple physical models.

Findings

Simulates thermal, structural, and magnetic dynamics after laser excitation.

Calculates X-ray scattering responses including polarization effects.

Provides a flexible, user-extensible simulation framework.

Abstract

The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering response in one-dimensional sample structures. 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 dynamics is represented by an $N$-temperature-model which is commonly applied in ultrafast physics. Structural dynamics due to thermal stresses are calculated by a linear-chain model of masses and springs. The implementation of specific magnetic dynamics can be easily accomplished by the user employing a generalized magnetization interface class. The resulting X-ray diffraction response is computed by kinematical or dynamical X-ray theory which can also include polarization-dependent magnetic scattering. The udkm1Dsim toolbox is highly modular and allows for injecting user-defined inputs at any step within the simulation procedure.