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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
Ab Initio Molecular Dynamcis MolSim2018 Evert Jan Meijer - - PowerPoint PPT Presentation
Ab Initio Molecular Dynamcis MolSim2018 Evert Jan Meijer - - PowerPoint PPT Presentation
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
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Key Notions
Temperature <-> Motion & Fluctuations Chemical Transformations <-> Electronic Structure Condensed Phase <-> Statistical Mechanics Methods
Example: Chemical Processes in Complex Environment
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CONTEXT
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METHODS
DFT-Based Molecular Dynamics
ATOMIC NUCLEI + ELECTRONS NEWTON’S EQN Molecular Dynamics Density Functional Theory QUANTUM MECHANICS
Electrons Atomic Forces Atomic Motion
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Density Functional Theory
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Density Functional Theory
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Density Functional Theory
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Density Functional Theory
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Density Functional Theory
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Density Functional Theory
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Plane Waves & Pseudopotentials
Periodic Boundary Conditions
Plane Waves
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Plane Waves Plane Waves & Pseudopotentials
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Plane Waves & Pseudopotentials
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Car-Parrinello Molecular Dynamics
Ions: Electrons: Energy:
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Car-Parrinello Molecular Dynamics
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Car-Parrinello Molecular Dynamics
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Car-Parrinello Molecular Dynamics
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Car-Parrinello Molecular Dynamics
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