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CECAM - Non-adiabatic quantum dynamics: From Theory to Experiments

Date Mo, 02.07.2018 - Fr, 06.07.2018
Location CECAM-HQ-EPFL, Lausanne, Switzerland
Program Organisers
- Thomas James Penfold (Newcastle University, United Kingdom)
- Timothy Hele (Cambridge, United Kingdom)
- Nandini Ananth (Cornell University, USA)
- Raymond Kapral (University of Toronto, Canada)

The field of molecular quantum dynamics is undergoing rapid development due to an increase in computational power and the emergence of new methodologies (see state of the art). This is offering exciting new opportunities to calculate the quantum properties of matter. At present a key challenge for the molecular quantum dynamics community is to coordinate the efforts between a number of subgroups, each developing their specific theoretical methods. Although many methods have the same foundation, they differ in their approximations and algorithmic implementations, bringing their own particular advantages and drawbacks. It is important that these groups come together to exchange ideas and advance research in this area. Concurrently, the rapid development in time-resolved spectroscopies across a broad range of wavelengths has increased the information content available from experiment, but also the complexity. Now more than ever, we must seek a strong synergy between theory and experiment. Indeed detailed theoretical studies are often essential to provide a firm link between the spectroscopic observables and the underlying molecular structure and dynamics. Developing such synergy is the objective of the present workshop which will address the following key questions:
• What are the methods’ advantages and limitations? For example, how do they scale with dimensionality/temperature/electronic states? How rapidly does the calculation converge bf for different system parameters?
• Do the methods provide a consistent description of dynamics and statistics?
• Which research areas are presently most poorly described by theory/experiment?
• How can experimentalists and theoreticians improve collaboration?
To achieve these objectives we propose a format where invited speakers (theoreticians and experimentalists) will be asked to present lectures on the state-of-the-art in their specific area of expertise. Each lecture will be followed by discussion. At the end of each day, we will hold a detailed discussion on the synergy between the different theories and experimental techniques. This will be used to identify shortfalls and propose new objectives. A small number of contributed talks will be scheduled, covering topics related to the invited lectures.
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