title: Real-world predictions from ab initio molecular dynamics simulations.
abstract: In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, different basis set functions, density functionals, and van der Waals corrections are reported. The chemical features accessible through AIMD are discussed. These are IR, NMR, as well as EXAFS spectra, sampling methods like metadynamics and others, Wannier functions, dipole moments of molecules in condensed phase, and many other properties. Electrochemical reactions investigated by ab initio molecular dynamics methods in solution, on surfaces as well as complex interfaces, are also presented.
authors.affiliation: Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry, University of Leipzig, Linnéstr. 2, 04103 Leipzig, Germany. bkirchner@uni-leipzig.de
authors.forename: Barbara
authors.initials: B
authors.lastname: Kirchner
authors.forename: Philipp J
authors.initials: PJ
authors.lastname: di Dio
authors.forename: Jürg
authors.initials: J
authors.lastname: Hutter
mesh_terms: D004563:Electrochemistry; D052578:Ionic Liquids / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D011789:Quantum Theory; D012996:Solutions; D013057:Spectrum Analysis; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D052578:Ionic Liquids; D008670:Metals; D012996:Solutions; D014867:Water