GPU-Accelerated Quantum Chemistry Specialist

PSI Quantum; Palo Alto (CA); On-site; USD 180,000 - 240,000; Full time

Job summary

PsiQuantum seeks a Computational Chemist to develop and optimize GPU-accelerated chemistry algorithms and scientific workflows for modern heterogeneous platforms, with emphasis on AMD and NVIDIA GPUs.

You will work at the intersection of computational chemistry, electronic-structure theory, and high-performance computing, accelerating chemistry workloads and enabling integration with quantum workflows.

Qualifications

• Ph.D. in computational chemistry, theoretical chemistry, computational physics, materials science, computer science, or closely related field, or equivalent relevant experience.
• Strong understanding of computational chemistry or electronic-structure methods such as DFT, wave-function methods, or related numerical methods.
• Demonstrated experience developing or optimizing GPU-accelerated scientific software.
• Experience programming for GPU/heterogeneous environments (CUDA, HIP/ROCm).
• Experience with NVIDIA and/or AMD GPU architectures and performance considerations.

Responsibilities

• Develop, implement, and optimize computational chemistry and electronic-structure algorithms for GPU-accelerated platforms.
• Design software to efficiently use NVIDIA and AMD GPU architectures and CPU HPC systems.
• Profile and optimize kernels, memory movement, parallelism, and workflows for scalability.
• Build pipelines combining classical HPC/GPU with fault-tolerant quantum workflows.
• Benchmark and validate GPU-accelerated methods against quantum algorithms.
• Document software results and contribute to reports and publications.

Skills

GPU acceleration

Scientific programming

C++/C/Fortran

Python

Performance profiling

Education

Ph.D. in computational chemistry/related field

Tools

CUDA

HIP/ROCm

MPI

Job description

PsiQuantum seeks a Computational Chemist to develop and optimize GPU-accelerated chemistry algorithms and scientific workflows for modern heterogeneous platforms, with emphasis on AMD and NVIDIA GPUs.

You will work at the intersection of computational chemistry, electronic-structure theory, and high-performance computing, accelerating chemistry workloads and enabling integration with quantum workflows.