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 all top 5 Cited by 22 Authors 3 Zurek, Eva 2 Avery, Patrick 2 Falls, Zackary 2 Lonie, David C. 1 Dronskowski, Richard 1 Eck, Bernhard 1 Gumbsch, Peter 1 Hu, Xianzhi 1 Huang, Junping 1 Karpov, Eduard G. 1 Liu, Wing Kam 1 Maintz, Stefan 1 Mukherjee, Sanchita 1 Park, Harold S. 1 Peng, Xianghe 1 Raghunathan, Devanathan 1 Rösch, Frohmut 1 Samanta, Sudipta 1 Sanyal, Biplab 1 Shamp, Andrew 1 Trebin, Hans-Rainer 1 Wang, Zhongchang 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 all top 5 Cited in 7 Fields 5 Statistical mechanics, structure of matter (82-XX) 3 Computer science (68-XX) 2 Mechanics of deformable solids (74-XX) 2 Quantum theory (81-XX) 1 Functional analysis (46-XX) 1 Numerical analysis (65-XX) 1 Biology and other natural sciences (92-XX) Citations by Year