One of the main remaining challenges of molecular-level theory is the extension of quantum dynamics (QD) to complex molecular systems. Quantum dynamics of small molecular systems (i.e., systems with up to a few atoms) can be described completely and accurately, e.g., with exact wavepacket propagation.

Organisers:

Jiri Vanicek (Swiss Federal Institue of Technology, Lausanne (EPFL), Switzerland)
Michele Ceotto (University of Milan, Italy)

Support by

CECAM
Faculty of Basic Sciences, EPFL
Institut des Sciences et Ingénierie Chimiques, EPFL
National Center of Competence in Research "Molecular Ultrafast Science and Technology"


One of the main remaining challenges of molecular-level theory is the extension of quantum dynamics (QD) to complex molecular systems. Quantum dynamics of small molecular systems (i.e., systems with up to a few atoms) can be described completely and accurately, e.g., with exact wavepacket propagation. This methodology is well established and widely applied these days. However, given the recent and continuing revolution in “nano” and “bio” technologies, there is an urgent need for the capability to carry out reliable quantum dynamics simulations of complex molecular processes. On one hand, the exact wave packet simulations are out of reach because of their prohibitive exponential scaling with dimensions. On the other hand, the popular classical molecular dynamics completely neglects quantum effects such as interference, tunneling, zero point energies (ZPEs), or nonadiabatic transitions. Yet, incorporating these quantum effects is essential for the correct description of not only reactions involving the transfer of small particles (such as hydrogen transfer in enzymatic catalysis) or nonadiabatic electronic transitions (essential for the vision process), but also in the solvation of molecules and proteins in water or in the adsorption of molecules on a surface.