School webpage http://smart.sns.it/

The school will provide an overview of computational methodologies encompassing several space- and time-scales, from small isolated molecules toward large and complex systems, and from intrinsically quantum dynamical processes toward slow motion regimes, which are further integrated within multiscale models. The main topics are localized phenomena occurring in non-periodic systems where use of focussed models is suggested by the presence of natural time and space scale separations among different processes. Integrated schemes composed by quantum mechanical building blocks treated by localized basis sets coupled to molecular mechanical description of more distant regions and fully polarisable continuum description of bulk environmental effects will be discussed. Description of complex phenomena requires also integration among several interlocking timescales, starting from ultrafast electronic processes, all the way to slow motions underlying magnetic resonance spectra line-shapes. Time-independent and time-dependent quantum descriptions of nuclear motion effects on molecular properties and spectra can be coupled to semi-classical or classical descriptions of slower motions and coarse-grained methodological schemes (molecular, mesoscopic and macroscopic) aimed at the description of very slow molecular motions through stochastic processes. All these issues will be illustrated by case studies involving ground and excited electronic states of molecular systems embedded in soft and hard environments.

A) Structure and Spectroscopy (ground and excited electronic states)
1) Accurate energies, geometries and microwave spectra
2) Vibrational spectra and Thermochemistry
3) Magnetic properties, EPR and NMR spectra
4) Core excitations and photoionizations
5) Electronic and vibronic effects in UV-vis spectra in the gas phase and in solution
6) Modeling light induced events in complex environments: towards accurate computational photochemistry and photobiology

B) Lagrangian, Quantum, and Stochastic Dynamics
1) Newtonian and extended Lagrangian dynamics
2) Semi-classical and quantum dynamics
3) Smoluchovski equation, Langevin dynamics, and other stochastic approaches

C) Molecules in Soft Environments (solutions and biosystems)
1) QM/classical methods to describe environment effects
2) Modeling environment effects on molecular properties and spectroscopies
3) Modeling of photo-induced processes in soft environments

D) Molecules in Hard Environments (crystals and surfaces)
1) Coordination chemistry and homogeneous catalysis
2) Structures and properties of clean surfaces
3) Physisorption, chemisorption and heterogeneous catalysis