Dear coworkers,

this is the link for the ORCA 6.1 webinar with the big ORCA 6.1. Release Event.

https://eu02web.zoom-x.de/j/68153270207?pwd=g9cZfX0KqzNgf2RRO7ibKGDBxAi3yb.1
Passcode:297206

please check the forum for more details.
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=13462

The webinar will start tomorrow at CEST 12.00 but participants
will be able to dial in at 11.30.

Tomorrow!

📢 Postdoctoral Opportunity – CEA Paris-Saclay

A 2-year postdoc position is open at CEA Bruyères-le-Châtel / Université Paris-Saclay in collaboration with Dr. Marc Torrent and Dr. Fabien Bruneval.

🔬 Topic:
Excited electronic states using the GW approximation within the Projector Augmented-Wave (PAW) approach.
The goal is to resolve current limitations in GW+PAW calculations and integrate improvements into the ABINIT open-source software.

💻 Work involves both theoretical development and implementation, with access to CEA’s HPC infrastructure.

🎓 Requirements:

* PhD in physics or related field (obtained < 3 years ago, per French rules)
* Strong background in solid-state physics & programming
* Willingness to collaborate with multiple teams and contribute to ABINIT

📄 Full announcement (PDF):
http://www.molgw.org/documents/postdoc_gwpawhpc.pdf

📬 Applications to:
📧 marc.torrent@cea.fr
📧 fabien.bruneval@cea.fr

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups
https://chemrxiv.org/engage/chemrxiv/article-details/677fbf8081d2151a02705e45

The new xTB version will be groundbreaking. While we wait for the big release, read the news:
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974

📢 PhD Position – Computational Charge Transport in Biomolecular Junctions
📍 University of South Bohemia, České Budějovice, Czech Republic
🧬 Department of Physics – Faculty of Science

The Department of Physics invites applications for a PhD position (co-funded by GACR) on the project:
"Mechanisms and dynamics of charge transport in biomolecular junctions"
📅 Start: Immediately

🔬 Research Focus
Charge-transfer properties of organic molecules and small metalloproteins between metal contacts. Simulations will use:
• Non-adiabatic molecular dynamics (NAMD) with tight-binding (TB) potentials
• Classical MD, DFT, and hybrid QM/MM methods (GROMACS, CP2K)

🎓 Candidate Profile
• MSc (or equivalent) in computational physics, theoretical chemistry, or related field
• Strong motivation for research in an international setting
• Experience with non-adiabatic dynamics, electronic transport, and/or code development (C, Fortran, Python) is a plus

👨‍🏫 Supervisor: Dr. Zdenek Futera
📧 Apply via: zfutera@prf.jcu.cz
📎 Application must include:

CV

Motivation letter

One academic recommendation letter

Try the new test version of the g-xTB code here:

https://github.com/grimme-lab/g-xtb

Try some live calculations using machine learning here:

https://huggingface.co/spaces/ManasSharma07/mlip-playground

El Agente: An Autonomous Agent for Quantum Chemistry

Apply for the alpha test: https://elagente.ca/#paper

📢 PhD Opportunity at VU Amsterdam
🔬 Diagrammatic Many-Body Perturbation Theory for Molecular Excited States

We are looking for candidates for a fully funded 4-year PhD position at the Vrije Universiteit Amsterdam, starting between October and December 2025.

The PhD project focuses on advancing diagrammatic many-body perturbation theory (MBPT) for single- and two-body Green’s functions, with the goal of accurately describing charged and neutral excited states of molecules.

🧠 The work includes:
– Development of theoretical methods and algorithms
– Implementation into the AMS code (https://www.scm.com)
– Systematic study of vertex corrections in fully self-consistent GW within Hedin’s equations

This project builds on recent work from our group:

Bruneval & Förster, JCTC 20, 3218 (2024)

Förster & Bruneval, JPCL 15, 12526 (2024)

Förster, JCTC 21, 1709 (2025)

👨‍🏫 Supervision: Arno Förster
🔗 Group website: https://sites.google.com/view/qcvu/home
📍 Location: Vrije Universiteit Amsterdam

📄 More info + how to apply:
https://workingat.vu.nl/vacancies/phd-position-in-the-development-of-diagrammatic-many-body-perturbation-theories-amsterdam-1188295