Senior Software Engineer – Accelerated Quantum Chemistry and cuEST

NVIDIA

23h•$184,000 - $356,500

About The Position

NVIDIA is seeking a senior software engineer to accelerate quantum chemistry on NVIDIA GPUs with cuEST, a CUDA-X math library launched in March 2026. cuEST provides accelerated APIs for essential functions in electronic structure computations, starting with Gaussian-basis quantum chemistry. The role involves improving cuEST's feature set, performance, and technology stack to drive the next generation of development. This position will allow you and your colleagues to expand the frontiers of electronic structure theory, providing incredible performance for applications in drug discovery and semiconductor process development. You will be involved in the day-to-day engineering activities of a high-performance math libraries team, while also innovating and developing new algorithms to enhance 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 to drive adoption of GPU-accelerated quantum chemistry.
Carry new developments from the field back to teammates to accelerate work.