Category:Computational materials science

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Empty strings are not accepted. Computational materials science concerns applying the properties of matter to various areas of science and engineering.

Experts

  FieldAE FTEGeneral activities
Diana Iusan (UPPMAX)UPPMAXComputational materials science
Performance tuning
50Compilation, performance optimization, and best practice usage of electronic structure codes.
Pavlin Mitev (UPPMAX)UPPMAXComputational materials science45
Rickard Armiento (NSC)NSCComputational materials science40Maintainer of the scientific software environment at NSC.
Weine Olovsson (NSC)NSCComputational materials science90Application support, installation and help

Software

SoftwareLicenseDescription
ABINITFreedensity-functional theory code
ASEFreeframework for setting up and analyzing atomistic simulations
CASTEPRequires licenseelectronic structure calculation
CP2KFreeatomistic and molecular simulations code
CPMDFreeplane-wave DFT
ComsolSite licenseCommercial Mulitphysics Similation software
DacapoFreeplane-wave DFT
EMTOFreeExact Muffin-Tin Orbitals method, an electronic structure code based on the Green's function technique
EMTOxFreeExact Muffin-Tin Orbitals method (x), an electronic structure code based on the Green's function technique
ESPResSoFreemolecular dynamics of soft matter systems
ElkFreeall-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features
Exciting-codeFreefull-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method
FEFFRequires licensea real-space full multiple scattering (RSFMS) Green's function method
GAMESSFreeab initio quantum chemistry
GPAWFreereal-space DFT
GreensFreeelectronic structure codes based on the KKRASA Green's function technique
LAMMPSFreeclassical molecular dynamics code
MOLDENFreedisplay ab initio molecular densities
MeepFreefinite-difference time-domain simulation software package
OctopusFreetime dependent density-functional theory code
OpenMXFreedensity-functional theory code
P4VASPFreevisualization suite for VASP
Quantum EspressoFreeDFT based electronic structure modeling codes
RSPtFreeall-electron full-potential linearised muffin-tin orbital (FP-LMTO) code with many features. Dynamic mean field capabilities is included in the code.
SIESTARequires licensedensity-functional theory code for very large systems
VASPRequires licenseelectronic structure calculation
WIEN2kRequires licenseDFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method
YamboFreemany-body calculations in solid state and molecular physics