Dear Ladies and Gentlemen,
Greetings.
As part of VCCA-2025 [11-15 Aug 2025], there will be a virtual symposium on
chemistry and its applications.
You are invited to submit an abstract and participate.
Visit the following;
VCCA-2025; https://sites.google.com/uom.ac.mu/vcca-2025/home
Virtual Symposium on Computational Chemistry:
https://sites.google.com/uom.ac.mu/vcca-2025/symposium?authuser=0

🚨 PhD Position in Machine Learning for Orbital-Free Density Functional Theory 🚨

📍 Heidelberg University, Germany

The Institute for Theoretical Physics (ITP) and the Interdisciplinary Center for Scientific Computing (IWR) invite applications for a PhD position in physics, focusing on orbital-free density functional theory (OF-DFT) using machine-learned functionals.

🔬 Research Focus:
Orbital-free density functional theory offers computational accuracy comparable to coupled-cluster methods but at significantly lower computational cost. Currently, precise density functionals are limited, especially for open-shell systems. This project will implement and extend an existing codebase using machine learning techniques to develop high-quality functionals for open-shell systems.

👩‍💻 Candidate Profile:
- Background in Physics, Chemistry, or Computer Science
- Familiarity with condensed matter physics or theoretical chemistry
- Strong programming skills (Python, C, and Torch preferred)
- Motivation for collaborative, interdisciplinary research

👥 Supervisors:
- Prof. Maurits W. Haverkort (ITP)
- Prof. Fred Hamprecht (IWR)

📧 Apply by: April 30, 2025
Send applications to:
👉 m.w.haverkort@thphys.uni-heidelberg.de

Don't miss this exciting research opportunity!

#PhD #MachineLearning #Physics #Chemistry #DensityFunctionalTheory #OFDFT #HeidelbergUniversity #ResearchOpportunity

📄 Seminal Paper
Heitler, W., & London, F.
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
Zeitschrift für Physik, 44, 455–472 (1927).

🔗 https://doi.org/10.1007/BF01397394

One of the first quantum mechanical treatments of the chemical bond, the Heitler–London approach explained bonding in the hydrogen molecule by considering the exchange of electrons between atoms. This work laid the theoretical groundwork for the concept of electron sharing and resonance in molecules—a key idea that influenced later methodologies.

📚 *PhD Opportunity in Condensed Matter Theory*

🔬 *Theory of Spin-Triplet Transport in Hybrid Superconducting Heterostructures*

📍 *PHELIQS (Grenoble) & CINaM (Marseille), France*

---

🗒 *Context:*
Bridging spintronics and superconductivity provides unique opportunities for advancing quantum technologies, especially at ultralow temperatures. The SUPERSPIN consortium aims to explore spin phenomena at superconductor/magnet interfaces, focusing on unconventional spin currents and their applications.

⚙️ *Scope of Work:*
• Investigate injection/conversion of spin-triplet Cooper pairs in noncollinear antiferromagnets.
• Develop multiband models for spin texture, interfacial scattering, and Andreev reflection.
• Extend the quasiclassical Usadel-Keldysh formalism to multiband systems and Josephson junctions.
• Model ultrafast spin-polarized quasiparticle injection and its effect on superconducting order parameters using advanced theoretical frameworks (Keldysh formalism, time-dependent Ginzburg-Landau, and Landau-Lifshitz equations).

🎯 *Candidate Duties:*
• Join a theory team led by M. Houzet, J. Meyer (Grenoble), and A. Manchon (Marseille).
• Develop theoretical models and computational simulations.
• Apply quasiclassical, field theory, and tight-binding approaches.

✉️ *Contact:*
manuel.houzet@cea.fr

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

Always revisit the classics!

https://onlinelibrary.wiley.com/doi/10.1002/ange.202205735

***PhD Position***

The section for Autonomous Materials Discovery (AMD) at the Department of Energy Conversion and Storage, Technical University ofr Denmark (DTU Energy) is looking for an outstanding candidate for a PhD scholarship within the field of multiscale modelling of corrosion processes in Ni/molten salts interfaces. The project is led by Prof. Ivano Castelli, and includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as Saltfoss Energy.

Please find more information at the application link below:
https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/en/sites/CX_2001/job/5045/?utm_medium=jobshare&utm_source=External+Job+Share

🔬 Visual Interactive Analysis of Molecular Dynamics (VIAMD)

VIAMD is an interactive analysis tool for molecular dynamics (MD), developed in C/C++. Created through a collaboration between LIU (Norrköping) and the PDC Center for High Performance Computing (KTH, Stockholm), it provides a noscriptable interface for defining operations over trajectory frames.

🧠 With VIAMD, you can:

Interactively analyze MD simulations

Use a simple noscript language to define frame-based operations

Visualize results across multiple application windows

🔗 Get the code:
https://github.com/scanberg/viamd

🎓 Learn how to use it:
https://www.youtube.com/playlist?list=PLNx9MpJY8ffr9CeK7WefdOnuGRw_E5rSj

📄 Read the publication:
https://pubs.acs.org/doi/10.1021/acs.jcim.3c01033

🧪 Microsoft Quantum – Applied Scientist in Drug Discovery (Contract Position)

The Microsoft Quantum team is hiring an Applied Scientist to work at the intersection of Machine Learning and Drug Discovery.

📍 Remote | ⏳ 18-month contract

Responsibilities: • Design and develop advanced ML models for drug discovery.
• Produce high-quality, maintainable, and well-documented code.
• Analyze research data to generate insights.
• Collaborate with interdisciplinary teams and customers.

Requirements: • Ph.D. or equivalent experience in Computational Biology, Bioinformatics, Machine Learning, or related fields.
• Proven research experience in drug discovery.
• Strong coding and ML model development skills.
• Background in computational biology.
• Excellent problem-solving, communication, and teamwork skills.

Soft Skills: • Strong troubleshooting and organizational skills.
• Excellent documentation habits.
• Passion for ML's transformative role in healthcare.
• Adaptability to new technologies.

📧 Apply by sending your CV to:
contract-roles-aicms@microsoft.com
(Subject: Applied Scientist in Drug Discovery)

🔗 More details:
https://psi-k.net/jobs/microsoft-quantum-applied-scientist-in-drug-discovery-contract-position/

🛑 No deadline specified — apply as soon as possible.