ELFT HÍRADÓ

[Mátyás Pápai <papai.matyas AT wigner.hu>]

Dear colleagues,

We have an opening for a 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 in integral part of our project „Simulation of Ultrafast Dynamics in
Photofunctional Transition Metal Complexes”.

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 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*

https:/doi.org/10.1039/D3TA05985E
https:/doi.org/10.1038/s42004-022-00796-z

*Qualifications*

•    PhD in theoretical chemistry of 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 molecular dynamics.

*Tasks*

•    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)

*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:

https://wigner.hu/nuklearis-anyagtudomanyi-osztaly/mta-lendulet-femtoszekundumos-spektroszkopia-es/research

*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 papai.matyas AT wigner.hu; 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.

Best regards,

Matyas Papai
Wigner Research Centre for Physics, Budapest