Senior Software Engineer – Accelerated Quantum Chemistry and cuEST

NVIDIA•Us, CA

About The Position

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.

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 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

Nice To Haves

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.

Responsibilities

Own every part of the engineering mission of cuEST - from idea to shipped CUDA-X library.
Architect, implement, optimize, productize, and deploy production-grade GPU solutions for quantum chemistry library primitives in a collaborative environment.
Provide technical leadership of specific code modules and general team-based contribution to engineering projects.
Collaborate across broader engineering, product, and program organizations 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 and carrying new developments from the field back to teammates to accelerate our work.