Programs in Physics & Physical Chemistry
|[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.).|
|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.|
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.
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.
The program is highly modular and allows the inclusion of user- defined inputs at any time of the simulation procedure.
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.
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