Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aerh_v1_0.tar.gz(2681 Kbytes)
Manuscript Title: udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter
Authors: D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising, M. Bargheer
Program title: udkm1Dsim
Catalogue identifier: AERH_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)651
Programming language: Matlab (MathWorks Inc.).
Computer: PC/Workstation.
Operating system: Running Matlab installation required (tested on MS Win XP - 7, Ubuntu Linux 11.04-13.04).
Has the code been vectorised or parallelized?: Parallelization for dynamical XRD computations. Number of processors used: 1-12 for Matlab Parallel Computing Toolbox; 1-∞ for Matlab Distributed Computing Toolbox
RAM: Matlab's typical RAM requirement of 196MB is sufficient for most simulations
Keywords: Ultrafast dynamics, Heat diffusion, N-temperature model, Coherent phonons, Incoherent phonons, Thermoelasticity, Dynamical X-ray theory.
PACS: 43.35.+d, 44.10.+i, 63.22.-m, 61.05.C-.
Classification: 7.8, 7.9, 8.

External routines:
Optional: Matlab Parallel Computing Toolbox, Matlab Distributed Computing Toolbox
Required (included in the package): mtimesx Fast Matrix Multiply for Matlab by James Tursa, xml io tools by Jaroslaw Tuszynski, textprogressbar by Paul Proteus

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.

Solution method:
The program provides an object-oriented toolbox for building arbitrary layered 1D crystalline sample structures including a rich database of element-specific parameters. The excitation, thermal transport and lattice dynamics are simulated utilizing Matlab's ODE solver. Alternatively, the lattice dynamics can also be calculated analytically utilizing Matlab eigenproblem solver. The dynamical X-ray diffraction is computed in a parallelized matrix formalism.

The program is restricted to 1D sample structures and is further limited to longitudinal acoustic phonon modes and symmetrical X-ray diffraction geometries.

Unusual features:
The program is highly modular and allows the inclusion of user- defined inputs at any time of the simulation procedure.

Running time:
The running time is highly dependent on the number of unit cells in the sample structure and other simulation parameters such as time span or angular grid for X-ray diffraction computations. However, the example files are computed in approx. 1-5 min. each on a 8 Core Processor with 16GB RAM available.