Hotel Jäger von Fall, Lenggries, Bavaria, Germany
Organizers: Harald Oberhofer, Johannes Margraf
Webpage: http://macsims.ch.tum.de

Multi-scale simulation approaches rely on a hierarchy of increasingly accurate and highly resolved methods to capture the different time- and length-scales relevant to a process of
interest. Traditionally, this might involve coupling classical molecular dynamics with electronic structure calculations (QM/MM), or embedding a quantum mechanical system in a point charge
or continuum environment. In this context, the models comprising the individual layers of the multi-scale hierarchy are often unrelated. For instance, the empirical potential and DFT method in a QM/MM simulation are independently defined at the beginning of the simulation. Enormous advances in electronic structure algorithms and hardware now allow first principles calculations to be carried out on a truly massive scale. This leads to a novel perspective of multi-scale models: electronic structure data can be generated with high enough quality and quantity to allow the application of coarse graining and machine learning techniques. Instead of defining
separate physical models at different scales, the electronic structure method directly informs the next layer of the multi-scale hierarchy. The goal of this workshop was to bridge the gap between
traditional, layered multi-scale techniques and the more direct coarse graining and machine learning approaches to the simulation of extended systems, thereby bringing together researchers working on QM/MM or other embedding techniques with those who apply coarse graining and interpolation to electronic structure data in different contexts (e.g. potential energy surfaces, electronic properties, charge transport, rate constants in catalysis) and with different methods (neural networks, Gaussian process regression, kernel ridge regression, splining, etc).

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Organisers: Michele Ceriotti, Tom Markland, Jeremy Richardson and Mariana Rossi

Dates: 25 -29 June, 2018

We convened a School on Path Integral Quantum Mechanics at the CECAM headquarters in Lausanne, Switzerland. The school gathered together 17 speakers (11 invited and 6 contributed) and 46 participants affiliated with 15 different countries. We
received a total of 85 applications to attend the school and unfortunately could not accept more participants due to space constraints in the lecture room. This amount of applications, only two years after we had the last school on the same topic, underlines
the growth of the community performing research on the theory and practice of Path Integral (PI) techniques for the atomic-scale modelling of the quantum behavior of materials and molecules.

As in the last school, we explicitly asked the speakers to prepare pedagogic talks aimed at introducing the participants to the methods and simulation techniques to treat imaginary and real time path integrals, for both adiabatic and non-adiabatic dynamics.
Invited and contributed speakers were encouraged to give lectures that explained the methods in great detail, so that the students could benefit the most from the school, even if this was their first contact with path integral methods.

Read the full report here.