# Category:Computational materials science

### From SNIC Documentation

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

## Experts

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

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 |

## Pages in category "Computational materials science"

The following 39 pages are in this category, out of 39 total.