Postdoc in in High-Performance Computing.

KTH Royal Institute of Technology; Stockholms kommun; On-site; SEK 420,000 - 540,000; Full time

Job summary

KTH Royal Institute of Technology is seeking a postdoctoral researcher in High-Performance Computing. The role focuses on developing technology-aware algorithms for leading HPC codes such as GROMACS, Neko, and VeloxChem, with emphasis on energy efficiency and data-centric optimization.

You will collaborate across interdisciplinary teams within the KCSC to advance software for next‑generation hardware. The position, funded for up to two years, invites candidates with a doctoral degree and strong

Qualifications

• A doctoral degree or an equivalent foreign degree, obtained within the last three years prior to the application deadline.
• Familiarity with performance modeling, analysis and optimization for heterogeneous architectures.
• Experience with developing code for molecular dynamics, computational fluid dynamics, or quantum chemistry.
• Experience working with large-scale scientific software projects and collaboration.
• Awareness of diversity and equal opportunity issues, with a focus on gender equality.

Responsibilities

• Pioneer innovative, technology-aware algorithmic techniques targeting flagship HPC codes (GROMACS, Neko, VeloxChem).
• Redesign key algorithms for modern HPC architectures with energy efficiency as a metric.
• Publish research in high-profile venues and contribute to upstream flagship codebases.

Skills

Performance modeling

Heterogeneous architectures

Code development for MD/CFD/QC

Collaboration

Diversity awareness

Education

Doctoral degree

Job description

Postdoc in in High-Performance Computing.

KTH Royal Institute of Technology, School of Electrical Engineering and Computer Science

Are you a highly motivated researcher with a passion for HPC and a drive to solve complex scientific challenges? Do you thrive in an R&D environment where your ideas and the software you write directly impact cutting‑edge research?

We are seeking postdocs as an HPC software scientist at the scientific software unit at KTH Center for Scientific Computing (KCSC). The position is funded by SSF within the SEESSI initiative, which aims to ready Sweden’s flagship codes in molecular dynamics, computational fluid dynamics, and quantum chemistry for next‑generation hardware.

You will join a project team of HPC software scientists at KCSC collaborating closely with and driving real‑world impact across three of Sweden’s flagship HPC codes: GROMACS (one of the world’s most widely used molecular dynamics packages), Neko (a highly scalable CFD framework nominated for the ACM Gordon Bell prize in 2023), and VeloxChem (a versatile open‑source quantum chemistry software).

As a postdoctoral researcher, your primary focus will be to pioneer innovative, technology‑aware algorithmic techniques targeting these codes. Our aim goes beyond raw performance tuning; we use a multi‑disciplinary approach to redesign key algorithms for modern HPC architectures while establishing energy efficiency as a critical design metric.

Key research objectives include:

• Mixed‑precision algorithms: Designing and implementing mixed‑precision formulations for key domain‑specific kernels to leverage low‑precision hardware without compromising simulation fidelity.
• Data‑centric optimization: Designing and implementing communication schemes and data access strategies targeting post‑exascale systems, e.g., using GPU‑centric communication techniques.
• Collaboration & impact: We actively encourage you to publish your research in high‑profile international venues, providing the opportunity to contribute directly to upstream flagship codebases and reach a global user base.

Preferred qualifications

• A doctoral degree or an equivalent foreign degree, obtained within the last three years prior to the application deadline
• Familiarity with performance modeling, analysis and optimization for heterogeneous architectures.
• Experience with developing code for: molecular dynamics, computational fluid dynamics, or quantum chemistry.
• Experience working with large‑scale scientific software projects and collaboration.
• Awareness of diversity and equal opportunity issues, with a focus on gender equality

Great emphasis will be placed on personal skills.

Join us at KTH

KTH shapes the future through education, research and innovation. As a leading international technical university, we play an active role in advancing the transition towards a sustainable society. At KTH, you have the opportunity to grow and develop in a creative and dynamic environment, with good working conditions and attractive benefits. Equality, diversity and equal opportunities are essential to quality and form an integral part of KTH’s core values as a university and public authority.

About the employment

The position offered is for, at the most, two years.

It may be the case that a position at KTH is classified as a security‑sensitive role in accordance with the Protective Security Act (2018:585). If this applies to the specific position, a security clearance will be conducted for the applicant in accordance with the same law with the applicant's consent. In such cases, a prerequisite for employment is that the applicant is approved following the security clearance.