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Special Lecture
Professor Todd Martinez (Stanford University)

March 9 and 10, Lecture room 202
"First Principles Dynamics for Excited States"


  1. Potential Energy Landscapes Beyond the Born-Oppenheimer Approximation
    1. Motivation for Multi-Electronic State Problems
    2. Conical Intersections and Topographical Features
    3. Electronic Structure Methods for Excited States
  2. Dynamics Beyond the Born-Oppenheimer Approximation
    1. Wavepacket methods
    2. First Principles Molecular Dynamics Methods - Locality and Semiclassical Ideas
    3. Trajectory-based Methods for Nonadiabatic Dynamics
    4. Wavepacket-Trajectory Methods - Spawning, Cloning, and all that
  3. Applications
    1. Excited State Proton Transfer
    2. Isomerization
  4. New Algorithms and Architectures for First Principles Molecular Dynamics
    1. Rank vs Element Sparsity - Screening and Tensor Hypercontraction
    2. GPU-based Approaches
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