Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aerh_v1_0.tar.gz(2681 Kbytes) | ||
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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_0Distribution 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. | ||

Restrictions: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. |

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