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Prof. Jiri Vanicek has been awarded an ERC CoG 2015

© 2016 Prof. Vanicek

© 2016 Prof. Vanicek

Prof. Jiri Vanicek has been awarded an ERC Consolidator Grant 2015. This grant is designed to back up researchers who want to establish their research teams and continue developing a successful career in Europe. The scheme also strengthens independent and excellent new individual research teams that have been recently created.

Abstract of the project

Many physical and chemical processes in nature as well as an increasing number of man-made devices exploit the quantum properties of electrons, nuclei, and the quantum signatures of the coupling between nuclear and electronic motions.

To optimize the design of novel devices and to correctly interpret physical processes studied, e.g., by experiments probing the molecular dynamics induced by interactions with ultrafast laser pulses, quantitative simulations are required. Although ninety years have passed since the discovery of Schrödinger’s equation, these simulations remain extremely difficult for systems with more than a few degrees of freedom. Since the exact solution of time-dependent Schrödinger’s equation scales exponentially with the number of atoms, accelerating computers even by orders of magnitude will not break the exponential barrier to simulating molecular quantum dynamics.

The first goal of this project is, therefore, developing and implementing both exact and approximate computationally efficient quantum dynamics methods applicable to polyatomic molecules.

In the field of computational chemistry the promising term ``ab initio quantum molecular dynamics'' is frequently used for methods using quantum mechanics only for electrons but treating nuclear motion classically.

The second goal of this project is, therefore, to combine accurate ab initio electronic structure calculations with accurate quantum or semiclassical treatment of the nuclear dynamics.

The third goal of the project is developing systematic methods for visualizing this quantum dynamics and interpreting spectra of complex systems in terms of the underlying nuclear and electronic motions. One may say that the proposal’s overall objective is to develop theoretical methods that will allow replacing the popular classical molecular dynamics movies by their quantum analogs.