Category:Computational materials science

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Computational materials science concerns applying the properties of matter to various areas of science and engineering.


Field AE FTE General activities
Erik Fransson (C3SE) C3SE Computational materials science 100100 Various modification and analysis tool development
Pavlin Mitev (UPPMAX) UPPMAX Computational materials science 4545
Weine Olovsson (NSC) NSC Computational materials science 9090 Application support, installation and help


Software License Description
ABINIT Free density-functional theory code
ASE Free framework for setting up and analyzing atomistic simulations
CASTEP Requires license electronic structure calculation
CP2K Free atomistic and molecular simulations code
CPMD Free plane-wave DFT
Comsol Site license Commercial Mulitphysics Similation software
Dacapo Free plane-wave DFT
EMTO Free Exact Muffin-Tin Orbitals method, an electronic structure code based on the Green's function technique
EMTOx Free Exact Muffin-Tin Orbitals method (x), an electronic structure code based on the Green's function technique
ESPResSo Free molecular dynamics of soft matter systems
Elk Free all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features
Exciting-code Free full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method
FEFF Requires license a real-space full multiple scattering (RSFMS) Green's function method
GAMESS Free ab initio quantum chemistry
GPAW Free real-space DFT
Greens Free electronic structure codes based on the KKRASA Green's function technique
LAMMPS Free classical molecular dynamics code
MOLDEN Free display ab initio molecular densities
Meep Free finite-difference time-domain simulation software package
Octopus Free time dependent density-functional theory code
OpenMX Free density-functional theory code
P4VASP Free visualization suite for VASP
Quantum Espresso Free DFT based electronic structure modeling codes
RSPt Free all-electron full-potential linearised muffin-tin orbital (FP-LMTO) code with many features. Dynamic mean field capabilities is included in the code.
SIESTA Requires license density-functional theory code for very large systems
VASP Requires license electronic structure calculation
WIEN2k Requires license DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method
Yambo Free many-body calculations in solid state and molecular physics

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