ERC-2016-COG (#725291)

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Beyond Static Molecules: Modeling Quantum Fluctuations in

Complex Molecular Environments

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Duration: 60 months

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Starting date: 01/03/2017

End date: 31/08/2022

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We propose focused theory developments and applications, which aim to substantially advance our ability to model and understand the behavior of molecules in complex environments. From a large repertoire of possible environments, we have chosen to concentrate on experimentally-relevant situations, including molecular fluctuations in electric and optical fields, disordered molecular crystals, solvated (bio)molecules, and molecular interactions at/through low-dimensional nanostructures. A challenging aspect of modeling such realistic environments is that both molecular electronic and nuclear fluctuations have to be treated efficiently at a robust quantum-mechanical level of theory for systems with 1000s of atoms. In contrast, the current state of the art in the modeling of complex molecular systems typically consists of Newtonian molecular dynamics employing classical force fields. We will develop radically new approaches for electronic and nuclear fluctuations that unify concepts and merge techniques from quantum-mechanical many-body Hamiltonians, statistical mechanics, density-functional theory, and machine learning. Our developments will be benchmarked using experimental measurements with terahertz (THz) spectroscopy, atomic-force and scanning tunneling microscopy (AFM/STM), time-of-flight (TOF) measurements, and molecular interferometry.

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Our final goal is to bridge the accuracy of quantum mechanics with the efficiency of force fields, enabling large-scale predictive quantum molecular dynamics simulations for complex systems containing 1000s of atoms, and leading to novel conceptual insights into quantum-mechanical fluctuations in large molecular systems. The project goes well beyond the presently possible applications and once successful will pave the road towards having a suite of first-principles-based modeling tools for a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic/inorganic interfaces.

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ERC funded group members:

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Matej Ditte                                     PhD student

Niccolo Gentile                              PhD student

Mario Galante                                post-doc

M. Reza Karimpour                       PhD student

Swastika Banerjee                          post-doc

Dennis  Barton                               post-doc

Dmitry Fedorov                             post-doc

Katerine Saleme Ruiz                    post-doc

Justin Diamond                              PhD student

Gregory Cordeiro Fonseca            PhD student

Leonardo Medrano Sandonas        post-doc

Ornella Vaccarelli                          post-doc

Anirban Mondal                             post-doc

Martin  Stoehr                                post-doc

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