Senior Software Engineer – Accelerated Quantum Chemistry and cuEST

NVIDIA is looking for an outstanding senior software engineer to join the endeavour to accelerate quantum chemistry on NVIDIA GPUs: cuEST.

Launched in March 2026, cuEST is a CUDA-X math library that provides accelerated APIs for essential functions related to electronic structure computations.

The role will enable you and your colleagues to expand the frontiers of electronic structure theory, providing incredible performance for applications ranging from drug discovery to semiconductor process development.

Responsibilities

• Own every part of the engineering mission of cuEST - from idea to shipped CUDA-X library.
• Architect, implement, optimise, productise, and deploy production-grade GPU solutions for quantum chemistry library primitives in a collaborative environment.
• Collaborate across broader engineering, product, and program organisations to take developed products to market with a strong focus on partner and customer engagement.
• Engage with the broader quantum chemistry community, contributing knowledge that helps drive adoption of GPU-accelerated quantum chemistry.

Requirements

• 10+ years of experience in developing high-performance numerical methods for scientific computing.
• 5+ years of experience in developing production-grade quantum chemistry packages.
• PhD or equivalent experience in computational physics, computational chemistry, computer science, or related technical fields.
• Expert knowledge of GPU software development and performance optimisation.
• Proficiency in C++, CUDA, and common quantum chemistry tools.
• Adept with lean team-based software engineering, including familiarity with the use of agentic AI to boost the speed and quality of delivered software products.

Nice to Have

• Outstanding knowledge of high-performance Gaussian quantum chemistry primitives in extended simulation conditions.
• Experience with high-performance accelerator algorithm design, including use of tensor cores, floating point emulation, and mixed precision algorithms.

You will also be eligible for equity and benefits.