VASP
VASP is an ab initio simulation package based on DFT. It is used for atomic scale materials modelling, e.g. electronic structure calculations and quantummechanical molecular dynamics from first principles.
VASP computes an approximate solution to the manybody Schrödinger equation, either within density functional theory (DFT), solving the KohnSham equations, or within the HartreeFock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the HartreeFock approach with DFT are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDTRPA) and manybody perturbation theory (2ndorder MøllerPlesset) are available.
Central quantities, like the oneelectron 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 normconserving or ultrasoft pseudopotentials, or the projectoraugmentedwave method.
To determine the electronic ground state, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMMDIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the selfconsistency cycle.
Website  http://www.vasp.at/ 
Licenses  Software subject to license fees 
Categories  Sample simulation Spectroscopies DFT/HFT Modelling 
Software Requirements   
Hardware Requirements   
Platforms  Linux 
Languages  Fortran 
Input Formats  ASCII 
Output Formats  ASCII 
Contact email  dataanalysis@esrf.fr, gebhard@ill.fr 
Howto  


Documentation / Tutorials  
User manual available here: 

References  
VASP usage: G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558, 1993. G. Kresse and J. Hafner. Ab initio moleculardynamics simulation of the liquidmetalamorphoussemiconductor transition in germanium. Phys. Rev. B, 49:14251, 1994. G. Kresse and J. Furthmüller. Efficiency of abinitio total energy calculations for metals and semiconductors using a planewave basis set. Comput. Mat. Sci., 6:15, 1996. G. Kresse and J. Furthmüller. Efficient iterative schemes for ab initio totalenergy calculations using a planewave basis set. Phys. Rev. B, 54:11169, 1996. Depending on the potentials used : Ultrasoft pseudopotentials D. Vanderbilt. Soft selfconsistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 41:7892, 1990. G. Kresse and J. Hafner. Normconserving and ultrasoft pseudopotentials for firstrow and transitionelements. J. Phys.: Condens. Matter, 6:8245, 1994. PAW potentials P. E. Blochl. Projector augmentedwave method. Phys. Rev. B, 50:17953, 1994. G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmentedwave method. Phys. Rev. B, 59:1758, 1999. Exchange and correlation approximations implemented in VASP: Local Density Approximation (LDA) J. P. Perdew and A. Zunger. Selfinteraction correction to densityfunctional approximations for manyelectron systems. Phys. Rev. B, 23:5048, 1981. Generalized Gradient Approximation PW91 (GGAPW91) J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46:6671, 1992. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 48:4978, 1993. Generalized Gradient Approximation PBE (GGAPBE) J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865, 1996. J. P. Perdew, K. Burke, and M. Ernzerhof. Erratum: Generalized gradient approximation made simple. Phys. Rev. Lett., 78:1396, 1997. 

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