Special Lecture
Professor Todd Martinez (Stanford University)

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

Syllabus

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