Programs in Physics & Physical Chemistry
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|Manuscript Title: Plato: A localised orbital based density functional theory code|
|Authors: S.D. Kenny, A.P. Horsfield|
|Program title: Plato|
|Catalogue identifier: AEFC_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)2616|
|Programming language: C/MPI and PERL.|
|Computer: Apple Macintosh, PC, Unix machines.|
|Operating system: Unix, Linux and Mac OS X.|
|Has the code been vectorised or parallelized?: Yes, up to 256 processors tested.|
|RAM: Up to 2 Gbytes per processor|
|Keywords: Density functional theory, Localised orbitals.|
|PACS: 71.15.-m, 71.15.Ap, 71.15.Mb.|
External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW
Nature of problem:
Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces.
Localised orbital based density functional theory.
Tight-binding and density functional theory only, no exact exchange.
Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy.
Test cases will run in a few minutes, large calculations may run for several days.
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