Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aedr_v1_0.tar.gz(76 Kbytes)|
|Manuscript Title: An arbitrary order diffusion algorithm for solving Schrödinger equations|
|Authors: S.A. Chin, S. Janecek, E. Krotscheck|
|Program title: ndsch|
|Catalogue identifier: AEDR_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)1700|
|Programming language: Fortran 90.|
|Computer: Tested on x86, amd64, and Itanium2 architectures. Should run on any architecture providing a Fortran 90 compiler.|
|Operating system: So far tested under UNIX/Linux, Mac OSX and Windows. 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.|
External routines: FFTW3 (http://www.fftw.org/), Lapack (http://www.netlib.org/lapack/)
Nature of problem:
Numerical calculation of the lowest few hundred states of 1D, 2D, and 3D local Schrödinger equations in configuration space.
Arbitrary even-order multi-product operator splitting, as well as a single product fourth-order factorization, of the imaginary time evolution operator.
Sample input files for the 1D, 2D, and the 3D version as well as a gnuplot script for assessing convergence are included in the distribution file.
Seconds to hours, depending on system size.
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