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 Transformations <-> Electronic Structure Temperature <-> Motion & Fluctuations Condensed Phase <-> Statistical Mechanics Methods

CONTEXT

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

Density Functional Theory

Density Functional Theory

Density Functional Theory

Density Functional Theory

Density Functional Theory

Density Functional Theory

Plane Waves & Pseudopotentials Periodic Boundary Conditions Plane Waves

Plane Waves & Pseudopotentials Plane Waves

Plane Waves & Pseudopotentials

Car-Parrinello Molecular Dynamics Ions: Electrons: Energy:

Car-Parrinello Molecular Dynamics

Car-Parrinello Molecular Dynamics

Car-Parrinello Molecular Dynamics

Car-Parrinello Molecular Dynamics

Car-Parrinello Molecular Dynamics