NVIDIA is looking for an outstanding senior software engineer to join our endeavor to accelerate quantum chemistry on NVIDIA GPUs: cuEST. Launched in March 2026, cuEST is a CUDA-X math library. It provides accelerated APIs for essential functions related to electronic structure computations. The library starts with Gaussian-basis quantum chemistry. We are constantly working to improve the feature set, performance, and technology stack of cuEST, and are looking for new teammates to help drive the next generation of cuEST development.
This role will enable you and your colleagues to expand the frontiers of electronic structure theory. It will provide incredible performance for applications ranging from drug discovery to semiconductor process development. At one level, you will be engaged with the day-to-day engineering activities of a high-performance math libraries engineering team building and shipping cuEST. At another level, you will continually innovate and develop new algorithms that improve the flexibility of practical quantum chemistry.
What you will be doing:
You and your teammates will own every part of the engineering mission of cuEST - from idea to shipped CUDA-X library.
You will architect, implement, optimize, productize, and deploy production-grade GPU solutions for quantum chemistry library primitives in a collaborative environment. This includes technical leadership of specific code modules and general team-based contribution to engineering projects.
Collaborating across broader engineering, product, and program organizations, you will take the developed products to market with a strong focus on partner and customer engagement.
Engaging with the broader quantum chemistry community, contributing knowledge that helps drive adoption of GPU-accelerated quantum chemistry and carrying new developments from the field back to your teammates to accelerate our work.
What we need to see:
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 optimization
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
Ways to stand out from the crowd:
Outstanding knowledge of high-performance Gaussian quantum chemistry primitives in extended simulation conditions, such as periodic boundary conditions, response properties, larger molecular systems, or Gaussian integral technology.
Experience with high-performance accelerator algorithm design, including use of tensor cores, floating point emulation, and mixed precision algorithms to unlock the potential of each accelerator.
You will also be eligible for equity and benefits.
This posting is for an existing vacancy.
NVIDIA uses AI tools in its recruiting processes.
NVIDIA is committed to fostering an inclusive work environment and proud to be an equal opportunity employer. As we highly value diversity in our current and future employees, we do not discriminate (including in our hiring and promotion practices) on the basis of race, religion, color, national origin, gender, gender expression, sexual orientation, age, marital status, veteran status, disability status or any other characteristic protected by law.