Multiscale Molecular Methods in Applied Chemistry

Volume 307 of the series Topics in Current Chemistry pp 109-153


Real-World Predictions from Ab Initio Molecular Dynamics Simulations

  • Barbara KirchnerAffiliated withWilhelm-Ostwald Institute of Physical and Theoretical Chemistry, University of Leipzig Email author 
  • , Philipp J. di DioAffiliated withWilhelm-Ostwald Institute of Physical and Theoretical Chemistry, University of Leipzig
  • , Jürg HutterAffiliated withPhysical Chemistry Institute, University of Zürich

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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.


Ab initio molecular dynamics simulations Always stable predictor-corrector algorithm Associated liquids Basis set Born–Oppenheimer molecular dynamics simulations Car–Parrinello molecular dynamics simulations Catalysis Collective variable Discrete variable representation Dispersion Effective core potential Enhanced sampling Fictitious mass First-principles molecular dynamics simulations Free energy surface Hartree–Fock exchange Ionic liquids Linear scaling Metadynamics Nudged elastic band Numerically tabulated atom-centered orbitals Plane waves Pseudopotential Rare event Relativistic electronic structure Retention potential Self consistent field SHAKE algorithm Solvent effect String method van der Waals interaction Wannier orbitals Water Wavelets