Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

摘要: During the past decade, computer simulations based on a quantum-mechanical description of interactions between electrons and atomic nuclei have developed an increasingly important impact solid-state physics chemistry materials science—promoting not only deeper understanding, but also possibility to contribute significantly design for future technologies. This development is two columns: (i) The improved electronic many-body effects within density-functional theory (DFT) upcoming post-DFT methods. (ii) implementation new functionals techniques highly efficient, stable, versatile codes, which allow exploit potential modern architectures. In this review, I discuss various DFT [local-density approximation (LDA), generalized gradient (GGA), meta-GGA, hybrid functional mixing DFT, exact (Hartree-Fock) exchange] approaches [DFT + U strong correlations in narrow bands, perturbation (GW) quasiparticle spectra, dynamical correlation via adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] Vienna ab initio simulation package VASP. VASP plane-wave all-electron code using projector-augmented wave method describe electron-core interaction. uses fast iterative diagonalization Hamiltonian allows perform total-energy calculations structural optimizations systems with thousands atoms molecular dynamics ensembles few hundred extending over several tens ps. Applications many different areas (structure phase stability, mechanical properties, liquids, glasses quasicrystals, magnetism magnetic nanostructures, semiconductors insulators, surfaces, interfaces thin films, chemical reactions, catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem,