Math Libraries Intern, cuEST - Summer 2027
About The Position
NVIDIA is seeking a software engineering intern for its math libraries team, working on cuEST, a CUDA-X math library that accelerates quantum chemistry on NVIDIA GPUs. The library provides accelerated APIs for essential electronic structure computations, beginning with Gaussian-basis quantum chemistry, and supports applications such as drug discovery and semiconductor process development. The team is improving cuEST’s feature set, performance, and technology stack. The intern will work with senior cuEST engineers who will provide mentorship and guidance in developing optimized algorithms and numerical methods for quantum chemistry. Projects may include implementing quantum chemistry primitives, defining APIs, analyzing and improving GPU performance, addressing numerical corner cases, and other software engineering work involved in delivering a production CUDA-X library.
Requirements
- Pursuing a BS, MS, or PhD in Computational Chemistry, Computational Physics, Computer Science, Applied Math, or an equivalent program area.
- Excellent C/C++ or Python programming, debugging, performance analysis, and test design skills.
- Strong fundamentals in algorithms and numerical methods.
- Ability to work independently and lead your own development effort.
- Good teamwork, communication, and documentation habits.
Nice To Haves
- GPU programming experience with CUDA or OpenCL.
- Coursework or research experience in quantum chemistry or electronic structure theory.
- Knowledge of floating-point arithmetic and numerical error analysis.
- Knowledge of CPU or GPU hardware architecture.
- Experience using agentic AI tools to improve the speed and quality of software development.
Responsibilities
- Prototype and develop GPU-accelerated algorithms for Gaussian-basis quantum chemistry primitives in cuEST.
- Analyze CUDA implementation performance, identify improvement opportunities, and implement improvements.
- Contribute throughout the engineering lifecycle, from design and testing to code that ships in the library.
- Collaborate with team members and stakeholders to understand how quantum chemistry applications use cuEST and what they need from it.
Benefits
- Eligible for Intern benefits.
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What This Job Offers
Job Type
Full-time
Career Level
Intern
