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Ab Initio Molecular Dynamcis MolSim2018 Evert Jan Meijer - PowerPoint PPT Presentation

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Ab Initio Molecular Dynamcis MolSim2018 Evert Jan Meijer Amsterdam Center for Multiscale Modeling Van t Hoff Insitute for Molecular Chemistry University of Amsterdam Example: Chemical Processes in Complex Environment Key Notions Chemical

  2. Ab Initio Molecular Dynamcis MolSim2018 Evert Jan Meijer Amsterdam Center for Multiscale Modeling Van ‘t Hoff Insitute for Molecular Chemistry University of Amsterdam

  3. Example: Chemical Processes in Complex Environment Key Notions Chemical Transformations <-> Electronic Structure Temperature <-> Motion & Fluctuations Condensed Phase <-> Statistical Mechanics Methods

  4. CONTEXT

  5. METHODS DFT-Based Molecular Dynamics ATOMIC NUCLEI + ELECTRONS Electrons Atomic Forces Atomic Motion QUANTUM MECHANICS NEWTON’S EQN Density Functional Theory Molecular Dynamics

  6. Density Functional Theory

  7. Density Functional Theory

  8. Density Functional Theory

  9. Density Functional Theory

  10. Density Functional Theory

  11. Density Functional Theory

  12. Plane Waves & Pseudopotentials Periodic Boundary Conditions Plane Waves

  13. Plane Waves & Pseudopotentials Plane Waves

  14. Plane Waves & Pseudopotentials

  15. Car-Parrinello Molecular Dynamics Ions: Electrons: Energy:

  16. Car-Parrinello Molecular Dynamics

  17. Car-Parrinello Molecular Dynamics

  18. Car-Parrinello Molecular Dynamics

  19. Car-Parrinello Molecular Dynamics

  20. Car-Parrinello Molecular Dynamics

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