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Real-World Predictions from Ab Initio Molecular Dynamics Simulations

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Multiscale Molecular Methods in Applied Chemistry

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 307))

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.

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Notes

  1. 1.

    Au, Ag, Cu, Pt, Ni, Ir, Rh, Co, Ru, Re, W, Mo, and Nb.

  2. 2.

    Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au.

Abbreviations

AIMD:

Ab initio molecular dynamics; molecular dynamics with electronic structure calculations on the fly

ASPC:

Always stable predictor–corrector algorithm

BOMD:

Born–Oppenheimer molecular dynamics; molecular dynamics with electronic structure calculations on the fly, diagonalization in each step

CPMD:

Car–Parrinello molecular dynamics; molecular dynamics with electronic structure calculations on the fly, orthogonalization in each step otherwise the coefficients of the wavefunction are propagated like the nuclear positions

CV:

Collective variables

DFT:

Density functional theory; static quantum chemical method using functionals of the electronic density to account for electron correlation

DVR:

Discrete variable representation

ECP:

Effective core potential also called pseudopotential

FBR:

Finite basis representation

FES:

Free energy surface

FFT:

Fast Fourier transformation

GGA:

Generalized gradient approximation (GGA) functional, a functional that depends on density and its gradient

HF:

Hartree–Fock, static quantum chemical method

IR:

Infrared red

loc:

Local functional depending only on r

MD:

Molecular dynamics, simulation method

MEP:

Minimum energy path

MFEP:

Minimum free energy path

MLWC:

Maximally localized Wannier centers

MLWO:

Maximally localized Wannier orbitals

MTD:

Metadynamics, method to calculate rare events

NAO:

Numerically tabulated atom-centered orbitals

NEMD:

Non-equilibrium molecular dynamics

nl:

Non-local, functional depending not only on r but also on r′

NPT:

NPT ensemble: isothermal-isobaric ensemble; constant particle (N), pressure (P), and temperature (T) simulation

PBC:

Periodic boundary conditions

QM/MM:

Hybrid quantum-mechanical/molecular-mechanical calculations

RPA:

Random phase approximation

SCF:

Self consistent field

vdW:

van der Waals, dispersion forces; usually not well-described in DFT

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Acknowledgment

This work was supported by the DFG, in particular by the projects KI-768/4-2, KI-768/5-1, KI-768/5-2, KI-768/5-3, KI-768/6-1 and KI-768/7-1.

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Authors and Affiliations

  1. Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry, University of Leipzig, Linnéstr. 2, 04103, Leipzig, Germany

    Barbara Kirchner & Philipp J. di Dio

  2. Physical Chemistry Institute, University of Zürich, Winterthurerstr. 190, CH-8057, Zürich, Switzerland

    Jürg Hutter

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  1. Barbara Kirchner
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  2. Philipp J. di Dio
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Correspondence to Barbara Kirchner .

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  1. Wilhelm-Oswald Institut für, Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, Leipzig, 04103, Germany

    Barbara Kirchner

  2. , Lehrstuhl für Thermodynamik und Energiet, Universität Paderborn, Warburger Str. 100, Paderborn, 33098, Germany

    Jadran Vrabec

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Kirchner, B., di Dio, P.J., Hutter, J. (2011). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B., Vrabec, J. (eds) Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry, vol 307. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2011_195

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