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.

References in zbMATH (referenced in 11 articles )

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  1. Kristofer Björnson: TBTK: A quantum mechanics software development kit (2019) not zbMATH
  2. Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch: phq: a Fortran code to compute phonon quasiparticle properties and dispersions (2019) arXiv
  3. Samanta, Sudipta; Raghunathan, Devanathan; Mukherjee, Sanchita; Sanyal, Biplab: Dependence of HOMO-LUMO gap of DNA base pair steps on twist angle: a density functional approach (2018)
  4. Avery, Patrick; Falls, Zackary; Zurek, Eva: \textscXtalOptversion r10: an open-source evolutionary algorithm for crystal structure prediction (2017)
  5. QuanSheng Wu, ShengNan Zhang, Hai-Feng Song, Matthias Troyer, Alexey A. Soluyanov: WannierTools: An open-source software package for novel topological materials (2017) arXiv
  6. Falls, Zackary; Lonie, David C.; Avery, Patrick; Shamp, Andrew; Zurek, Eva: \textscXtalOptversion r9: an open-source evolutionary algorithm for crystal structure prediction (2016)
  7. Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel, Kamal Choudhary, Susan B. Sinnott, Albert V. Davydov, Francesca Tavazza, Richard G. Hennig: MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems (2016) arXiv
  8. Lonie, David C.; Zurek, Eva: \textttXtalOpt: an open-source evolutionary algorithm for crystal structure prediction (2011)
  9. Maintz, Stefan; Eck, Bernhard; Dronskowski, Richard: Speeding up plane-wave electronic-structure calculations using graphics-processing units (2011)
  10. Rösch, Frohmut; Trebin, Hans-Rainer; Gumbsch, Peter: Interatomic potentials and the simulation of fracture: C15 nbCr(_2) (2006)
  11. Liu, W. K.; Karpov, E. G.; Zhang, S.; Park, H. S.: An introduction to computational nanomechanics and materials (2004)