Nonadiabatic Molecular Dynamics in Three Different Flavors

February 26, 2018 to March 2, 2018
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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  • Basile Curchod (Durham University, United Kingdom)
  • Ivano Tavernelli (IBM-Zurich Research, Switzerland)
  • Graham A. Worth (University College London, United Kingdom)
  • Todd Martinez (Stanford University, USA)





The main purpose of this school is to teach the participants different methods for performing excited-state molecular dynamics. 

The first day of the school will be devoted to a general introduction on nonadiabatic molecular dynamics and potential energy surfaces.
Each of the three following days will discuss a particular nonadiabatic method, from a theoretical and a practical perspective, via dedicated lectures in the morning and tutorials on the computer during the afternoon. The three techniques that will be introduced during this school are Multi Configuration Time Dependent Hartree (MCTDH), Ab Initio Multiple Spawning (AIMS), and Trajectory Surface Hopping (TSH). TSH, AIMS, and MCTDH are currently the most popular nonadiabatic dynamics strategies for molecular applications. Furthermore, these three techniques form a hierarchy, from the most accurate quantum dynamics (MCTDH), passing by the approximate yet rigorous trajectory-guided technique AIMS, down to the mixed quantum/classical algorithm TSH.
This school will offer a unique opportunity to learn these methods in parallel, allowing the participants to gain a clear understanding of their differences, but also of their complementarity.

1. General introduction to excited-state dynamics. (Day 1)
a. Time-dependent Schrödinger equation
b. Representations and Ansätze for the time-dependent molecular wavefunction
c. Born-Oppenheimer approximation and beyond
2. Concept of potential energy surfaces. (Day 1)
a. Potential energy surfaces and conical intersections
b. Potential energy fitting procedures
3. Electronic structure properties required for nonadiabatic dynamics. (Day 1)
a. Electronic structure methods for excited states
b. Forces and nonadiabatic couplings
c. On-the-fly dynamics
4. MCTDH and its Gaussian-based versions. (Day 2)
5. Full and Ab Initio Multiple Spawning. (Day 3)
6. Mixed quantum/classical methods and Trajectory Surface Hopping. (Day 4)