Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeaq_v1_0.tar.gz(279 Kbytes)|
|Manuscript Title: A fast and simple program for solving local Schrödinger equations in two and three dimensions|
|Authors: S. Janecek, E. Krotscheck|
|Program title: 3dsch/2dsch|
|Catalogue identifier: AEAQ_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 178(2008)835|
|Programming language: Fortran 90.|
|Computer: Tested on x86, amd64, Itanium2, and MIPS architectures. Should run on any architecture providing a Fortran 90 compiler.|
|Operating system: So far tested under UNIX/Linux and Irix. Any OS with a Fortran 90 compiler available should suffice.|
|RAM: 2MB to 16GB, depending on system size.|
|Keywords: Schrödinger equation, Diffusion algorithm, operator factorizations.|
|PACS: 02.70.-c, 31.15.-p.|
|Classification: 2.7, 7.3.|
External routines: FFTW3 (http://www.fftw.org/), Lapack (http://www.netlib.org/lapack/)
Nature of problem:
Numerical calculation of low-lying states of 2D and 3D local Schrödinger equations in configuration space.
4th order factorization of the diffusion operator.
The code is at this time designed for up to 152 states in 3D and for up to 100 states in 2D. This number can easily be increased by generating more trial states in the initialization routine.
Sample input files for the 2D and the 3D version as well as a gnuplot script for assessing convergence are included in the distribution.
Seconds to hours, depending on system size. The test runs provided with the package take only a few seconds to run.
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|||J. Auer, S. A. Chin, and E. Krotscheck, J. Chem. Phys. 114 (2001) 7338.|
|||M. Aichinger and E. Krotscheck, Comp. Mat. Sci. 34 (2005) 188 2|
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