Development of methods for modelling of vibronic coupling in continuum

Our research group is developing computational methods to model the vibronic dynamics of metastable electronic states in molecules. The final goal of this effort is to provide fully ab initio computational tools for treatment of reaction cross sections of different processes initiated by low-energy electron-molecule collisions or photon interaction with molecules and molecular anions. Such processes are important in various plasma environments like atmospheres of planets, comets and stars, interstellar molecular clouds but also in technology (3D printing of nanostructures using FEBID technique, high voltage switches) and radiation medicine. The group of atomic and molecular collisions on our institute has tradition in development of methods to treat resonance processes in electron molecule collisions [1] and especially applying the nonlocal discrete-state-in-continuum picture [2] to treat this dynamics beyond the Born-Oppenheimer or adiabatic nuclei pictures. More recently, we participated in development of the UK R-matrix codes to treat ab initio electron molecule collisions with fixed nuclei [3]. The most recently we have been developing the methods for vibronic coupling of metastable states in anions [4,5] including the role of symmetry and conical intersections. We are also extending the methods to treat photo detachment, photoionization and vibronic coupling in Rydberg states. The main goal of this project is to work on these extensions and/or to prepare codes that we develop for release for public use.

The candidate should have a good background in quantum physics, mathematics and numerical and computational methods. The prior knowledge of scattering theory and ab initio quantum chemistry is welcome, but enthusiasm and passion for the subject is more important.

References:

[1] Low-energy electron scattering from molecules, biomolecules and surfaces, P.Čárský, R.Čurík (Editors), CRC Press 2012 (chapters 1,2,4,5 by Horáček, Houfek, Čížek).
[2] W. Domcke, 1991, Phys. Rep. 208, 97.
[3] Mašín et. al. 2020, Comp. Phys. Commun 249, 107092; Houfek et al 2024, Comp. Phys. Commun 298, 109113.
[4] Dvořák et. al. 2022, Phys. Rev. Lett 219,013401, Phys. Rev.A 105, 062821, Phys. Rev.A 106, 062807.
[5] Ćosićová, Dvořák, Čížek, 2024, J. Chem. Theo. Comput. 20, 2696.