udkm1Dsim—A simulation toolkit for 1D ultrafast dynamics in condensed matter

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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 -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. Title of program: dkm1Dsim Catalogue Id: AERH_v1_0 Nature of problem Simulate the lattice dynamics of 1D crystalline sample structures due to an ultrafast excitation including thermal transport and compute the corresponding transient X-ray diffraction pattern. Versions of this program held in the CPC repository in Mendeley Data AERH_v1_0; dkm1Dsim; 10.1016/j.cpc.2013.10.009