Postdoc position theoretical Chemistry ultrafast excited-state Dynamics, Wigner Research Centre for Physics, Budapest, Hungary

2-year postdoc position in computational ultrafast excited-state dynamics in the Femtosecond Spectroscopy and X-ray Spectroscopy group at Wigner Research Centre for Physics (Budapest, Hungary). The research is an integral part of our project „Simulation of Ultrafast Dynamics in Photofunctional Transition Metal Complexes”, funded by the Hungarian National Research, Development and Innovation Office.

In this project, we investigate excited-state mechanisms of photofunctional transition metal complexes (such as photoswitchable Fe(II) complexes and light harvesters) by simulation of ultrafast excited-state dynamics. The utilized computational techniques include full-dimensional trajectory surface hopping (TSH) and machine learning (ML), which we will use to calculate potential energy surfaces for spin-vibronic dynamics; importantly, this will push boundaries of excited-state dynamics simulations both in terms of molecular size and timescales. Combining our simulations with the ultrafast experiments carried out by the group (optical and X-ray spectroscopy at our in-house labs and large-scale facilities), we are making efforts to resolve complex ultrafast dynamics in photofunctional transition metal complexes.

*Relevant recent publications*



• PhD in theoretical chemistry or molecular physics
• Experience in quantum chemistry and molecular dynamics
• Coding skills in Python/Fortran
• English language (written and oral)

The ideal candidate would also possess experience in ML and its application in quantum chemistry and/or nonadiabatic dynamics.


• Carrying out and analyzing TSH simulations
• Implementation of the ML module for spin-vibronic dynamics
• Calculation of time-dependent experimental observables (optical and X-ray spectroscopy)
• Writing scientific papers

*Research group*

The theory team of the Femtosecond Spectroscopy and X-ray Spectroscopy research group currently consists of two senior researchers and a postdoc. The group operates in-house X-ray spectroscopy and transient optical absorption spectroscopy (TOAS) instruments and regularly perform time-resolved experiments at synchrotrons and X-ray free electron lasers (XFELs). For a summary of recent scientific achievements of the group, see:

*Application process*

The position is available from 1st January 2025; note, however that the start date can be made flexible, starting already from 1st September 2024 (if agreed in time). Applications should be sent to; all applicants should submit a concise cover letter, a CV, a list of publications, and contact information of at least two referees. Applications will be reviewed until the position is filled.