Ab initio simulation techniques—books and reviews

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Ab Initio Molecular Dynamics: Theory and Implementation

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  • Ab initio molecular dynamics: basic theory and advanced
  • Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature using conventional electronic structure methods (e.g., Kohn-Sham density functional theory) due to the presence of static correlation.
  • Pushing the limit of molecular dynamics with ab initio

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Computational Methods for Ab Initio Molecular Dynamics

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  • D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, UK, 2009). Google Scholar Crossref; 122. R. P. Steele, “ Multiple-timestep ab initio molecular dynamics using an atomic basis set partitioning,” J. Phys. Chem. A …
  • Ab initio molecular dynamics: basic theory and advanced methods Dominik Marx, Jürg Hutter Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by …
  • 1 Setting the stage: why ab initio molecular dynamics? 1 Part I Basic techniques 9 2 Getting started: unifying MD and electronic structure 11 2.1 Deriving classical molecular dynamics 11 2.2 Ehrenfest molecular dynamics 22 2.3 Born-Oppenheimer molecular dynamics 24 2.4 Car-Parrinello molecular dynamics 27 2.5 What about Hellmann-Feynman forces? 51

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Ab Initio Molecular Dynamics : Basic Theory and Advanced

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Molecular dynamics - Wikipedia

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  • Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective.
  • Ab Initio Molecular Dynamics: Basic Theory And Advanced
  • "A student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start. The text is written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups."

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Ab Initio Molecular Dynamics: Basic Theory and Advanced

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Computing properties (Chapter 7) - Ab Initio Molecular

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  • Ab initio molecular dynamics simulations of structural
  • Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and
  • Frontiers | TAO-DFT-Based Ab Initio Molecular Dynamics

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