Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
Top Cited Papers
- 11 July 2008
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 29 (13), 2044-2078
- https://doi.org/10.1002/jcc.21057
Abstract
During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008This publication has 339 references indexed in Scilit:
- USPEX—Evolutionary crystal structure predictionComputer Physics Communications, 2006
- Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structuresThe Journal of Chemical Physics, 2006
- A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalystsJournal of Catalysis, 2005
- A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordeniteJournal of Catalysis, 2003
- Initial steps in the desulfurization of thiophene/Ni(100)—A DFT studyJournal of Catalysis, 2003
- Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigationJournal of Catalysis, 2003
- Erratum: “An accurate MGGA-based hybrid exchange-correlation functional” [J. Chem. Phys. 116, 2335 (2002)]The Journal of Chemical Physics, 2002
- NO Reduction by CO on the Pt(100) Surface: A Density Functional Theory StudyJournal of Catalysis, 2001
- The vibrational spectrum of crystalline benzoic acid: Inelastic neutron scattering and density functional theory calculationsThe Journal of Chemical Physics, 2001
- High-strength aluminum alloys containing nanoquasicrystalline particlesMaterials Science and Engineering: A, 2000