Program

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Monday 3rd October
9:00-9:30González: Welcome and practical information
9:30-10:30
    González: Lecture 1. Basic concepts in photochemistry
  • Motivation
  • Jablonski diagram
  • The time-dependent (TDSE) and time-independent (TISE) Schrödinger equations.
  • Solving the time-independent Schrödinger equation (TISE): Born-Oppenheimer approximation, non-adiabatic couplings
  • Adiabatic versus diabatic representations
  • Conical intersections and avoided crossings
10:30-11:00Coffee Break
11:00-12:30
    González: Lecture 2. Solving the electronic TISE. Methods overview for excited states
  • Single reference methods
  • Multi-reference methods
  • Advantages and disadvantages
  • Useful guide for excited state computations
12:30-14:00Lunch Break at Königshofer
14:00-15:30
    Plasser: Lecture 3. A closer look into electronic wavefunctions
  • Excited State Phenomenology
  • Reduced Density Matrices
  • Transition / Difference Density Matrices
  • Analysis of Exciton Wavefunctions
  • Introduction to TheoDORE
15:30-16:00Coffee Break
16:00-18:30Plasser: Hands On 1. Potential energy curves and wavefunction analysis on NaI
19:00-Dinner at Culinarium
Tuesday 4th October
9:00-10:30
    Oppel: Lecture 4. Introduction to quantum dynamics
  • Solving the nuclear TISE
  • Wavepackets
  • Solving the nuclear TDSE
  • Following wavepackets experimentally: Pump-probe
10:30-11:00Coffee Break
11:00-13:00Marquetand: Hands On 2. Wavepacket propagation on NaI
13:00-14:30Lunch Break at Königshofer
14:30-16:00
    Marquetand: Lecture 5. From quantum dynamics to classical and semiclassical dynamics
  • Quantum dynamical effects
  • Classical molecular dynamics
  • Ab initio molecular dynamics
  • Methods overview
16:00-16:30Coffee Break
16:30-18:30
    Nogueira: Hands On 3. Classical Molecular Dynamics on pyrrole
  • Choice of suitable force field parameters
  • Generation of an ensemble from classical molecular dynamics
  • Calculation of absorption spectrum
19:00-Dinner at Bierheuriger zum Gangl
Wednesday 5th October
9:00-10:30
    Mai: Lecture 6. Introduction to surface hopping
  • Tully fewest switches method
  • Representations , Potential vs. nonadiabatic couplings (revisited)
  • SHARC: State transformations
10:30-11:00Coffee Break
11:00-12:30
    Mai: Lecture 7. SHARC workflow
  • Initial conditions (Frequency calculation, Wigner, initial state)
  • Propagation (Loop over nuclear, electronic dynamics, ab initio calls)
12:30-14:00Lunch Break at Königshofer
14:00-16:00
    Mai: Hands On 4. Wigner distribution in pyrrole.
  • Generation of initial conditions
  • Visualization of geometry distributions
  • Vertical spectrum vs. convoluted spectrum
16:00-16:30Coffee Break
16:30-18:00
    Mai: Hands On 5. SHARC Dynamics in pyrrole
  • Running trajectories
  • Monitoring trajectories
19:00-Dinner at Pizza Angolo No. 22
Thursday 6th October
9:00-10:30
    Mai: Hands On 6. Analysis of the ensemble. Part I
  • Populations and transition numbers
  • Kinetics
10:30-11:00Coffee Break
11:00-12:30
    Mai: Hands On 6. Analysis of the ensemble. Part II
  • Monitoring changes in molecular structures
  • Essential dynamics analysis
  • Hopping geometries
12:30-14:00Lunch Break at Königshofer
14:00-15:00
    Mai: Hands On 6. Analysis of the ensemble. Part III
  • Proposing a mechanism
15:00-16:00
    Marquetand:Lecture 8. Concluding remarks
  • Advantages and Pitfalls
  • Comparison with experiment
17:00-20:00Haus des Meeres. Tour on SHARKs
20:30-Dinner at 7STERN BRÄU
Friday 7th October
9:00-11:00
    Graham Worth. Complete Quantum Dynamics: From Grid-based to Direct Methods via MCTDH
  • Chemical Dynamics: why a full quantum solution is needed
  • Solving the TDSE using a grid representation
  • Larger System: The MCTDH Method
  • Solving the potential problem: Direct Dynamics and DD‐vMCG
11:00-11:30Coffee Break
11:30-13:00
    Basile Curchod. Ab initio multiple spawning
  • Nonadiabatic dynamics with Gaussian basis functions
  • Full Multiple Spawning
  • Approximations towards Ab Initio Multiple Spawning
  • On-the-fly Ab Initio Multiple Spawning
  • Extensions of Ab Initio Multiple Spawning
  • Selected applications
13:00-14:30Lunch Break
14:30-16:00
    Gerrit Groenhoff. Watching excited state dynamics in the lab
  • Molecular movies
  • Multi‐scale simulations
  • Time‐resolved spectroscopy
  • Time‐resolved serial femtosecond x‐ray diffraction (TR‐SFX)
  • Time‐resolved x‐ray scattering (TR‐WAXS/SAXS)
  • Communicating with experimentalists
16:00-16:30Coffee Break
16:30-18:00
    Marquetand Group discussions
  • Big challenges in chemical dynamics theoretical developments
  • Future application areas
  • Better interplay between experiment and theory
  • Visions
18:00-18:15González Closing and Evaluation
19:30-Banquet dinner at Fuhrgassl-Huber