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ABINITGNU7/OpenMPIhttps://www.abinit.org/

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) .
ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

Code Block
languagebash
module load lapack
module load blas
module load abinit

Device and Process and Finite Element Method Simulation

Archimedes/Rappture https://www.gnu.org/software/archimedes
https://nanohub.org/infrastructure/rappture
Archimedes belongs to the well-known family of TCAD software, i.e. tools utilized to assist the development of technologically relevant products. In particular, this package assists engineers in designing and simulating submicron and mesoscopic semiconductor devices.
Rappture is the GUI for Archimedes.
Code Block
languagebash
module load rappture
DevSim https://devsim.org/

DEVSIM is semiconductor device simulation software which uses the finite volume method. It solves partial differential equations on a mesh. The Python interface allows users to specify their own equations.

Code Block
languagebash
module load devsim
source /usr/local/intel/mkl/bin/mklvars.sh intel64
Elmer https://www.csc.fi/web/elmer/elmer

Elmer is an open source multiphysical simulation software mainly developed by CSC - IT Center for Science (CSC). Elmer development was started 1995 in collaboration with Finnish Universities, research institutes and industry. After it's open source publication in 2005, the use and development of Elmer has become international.

Elmer includes physical models of fluid dynamics, structural mechanics, electromagnetics, heat transfer and acoustics, for example. These are described by partial differential equations which Elmer solves by the Finite Element Method (FEM).

Code Block
languagebash
module load elmer

 

Linear Algebra Operations

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