Senior Software Engineer - Accelerated Quantum Chemistry and cuEST

Role Description

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 that provides accelerated APIs for essential functions related to electronic structure computations, starting 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, providing incredible performance for applications ranging from drug discovery to semiconductor process development.

• 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.

Qualifications

• 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.

Requirements

• 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.

Benefits

• Your base salary will be determined based on your location, experience, and the pay of employees in similar positions.
• The base salary range is 184,000 USD - 287,500 USD for Level 4, and 224,000 USD - 356,500 USD for Level 5.
• You will also be eligible for equity and benefits.

Company Description

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.