## VASP

swMATH ID: | 19550 |

Software Authors: | Jürgen Hafner; Georg Kresse; Doris Vogtenhuber; Martijn Marsman |

Description: | The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP. In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method. To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle. |

Homepage: | http://www.vasp.at/ |

Related Software: | Quantum Espresso; Python; Spglib; pymatgen; GAUSSIAN; WIEN2k; Open Babel; XtalOpt; Avogadro; GULP; Slurm; AiiDA; ASE; TensorFlow; LAMMPS; ABINIT; SIESTA; strucscan; pyiron; Sun Grid Engine |

Cited in: | 8 Publications |

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### Cited by 22 Authors

### Cited in 5 Serials

4 | Computer Physics Communications |

1 | Computer Methods in Applied Mechanics and Engineering |

1 | Physica A |

1 | Journal of Biological Systems |

1 | International Journal of Fracture |

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