Company: VASP Software GmbH Location: Berggasse 21/14, 1090 Vienna We are looking for a VASP AI Expert who develops AI and agent-based tools for the VASP community.
Position: VASP AI Expert
Are you passionate about computational materials science and interested in exploring how AI and agents will change the field? If so, we have an opportunity for you!
Job Description:
We are looking for a candidate with a strong background in using VASP, a proven track record in well-written scientific publications, and an eagerness to explore new capabilities of agents, LLMs, and AI applications. The position is based in Vienna and opens in October 2026. You will primarily build AI and agent-based tools for the VASP community. To stay close to real user needs, part of your time is allocated to scientific research.
Qualifications:
- PhD in physics, chemistry, materials science, or equivalent expertise.
- Expert ab initio application knowledge (specifically strong hands-on experience using VASP).
- And match one of the following two profiles:
- AI/Agent Specialist: Strong hands-on experience with LLMs and agent-based systems.
- Software Specialist: Advanced proficiency in Python with a proven, well-structured codebase or extensive open-source contributions.
Additional qualifications that can set you apart:
- Experience combining agentic workflows, agentic coding, or automated pipelines with VASP
- Strong expressive skills in speaking and writing
- Familiarity with major LLM families, retrieval design, embeddings, tools/MCP, and token-usage optimization
- Proficiency in lower-level coding (Fortran, C++)
- Strong scientific drive, theoretical background, and/or mathematical skills
- Experience with cloud computing, containerization, and different hardware/toolchains
- Background in cybersecurity, data management, data privacy, and compliance
What we offer you:
- The opportunity to focus on your work without the administrative burden typical of research positions
- A chance to work at the forefront of a rapidly evolving field, applying the latest advances in LLMs and AI agents to real scientific problems
- Flexible working hours, including working from home (fully remote work is not possible)
- A long-term, competitively paid position without grant or tenure-track constraints
How to apply: To apply please send an email to Marie-Therese Huebsch (marie-therese.huebsch@vasp.at, CC: support@vasp.at) including a CV, and a description of how you have used LLMs or advanced Python programming in one of your own projects, including links to repositories if available.
Deadline for Applications: July 29, 2026.
VASP Software GmbH is an equal opportunity employer. We encourage applications from candidates of all backgrounds. Join our team and help shape the future of computational materials science by making VASP more accessible and user-friendly. Your expertise and passion can make a real difference!