ELFT HÍRADÓ

[Papai Matyas <papai.matyas AT wigner.mta.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