Computational Chemist - GPU Acceleration

PsiQuantum

Job Description

Job Title: Computational Chemist - GPU Acceleration. Job Location: Palo Alto, California, USA

Responsibilities:

Develop, implement, and optimize computational chemistry and electronic-structure algorithms for GPU-accelerated platforms.

Build scientific software that efficiently uses NVIDIA and AMD GPUs, as well as traditional CPU-based HPC systems.

Profile and optimize computational kernels, memory transfers, parallel processing, and complete scientific workflows.

Develop computational pipelines combining classical HPC and GPU acceleration with fault-tolerant quantum-computing workflows.

Identify performance bottlenecks in electronic-structure and quantum-chemistry methods and develop suitable software and algorithmic solutions.

Implement and optimize numerical methods, including tensor contractions, linear algebra, iterative solvers, and related computational operations;

Collaborate with computational chemists and quantum algorithm researchers to benchmark and validate GPU-accelerated classical methods against emerging quantum algorithms.

Contribute to the design and development of scalable scientific software for molecular and materials simulations.

Evaluate new GPU programming frameworks, libraries, and hardware capabilities to improve computational chemistry workloads.

Participate in scientific collaborations and technical discussions across chemistry, physics, materials science, quantum computing, and HPC.

Document software development and research results.

Contribute to internal technical reports, scientific publications, and presentations.

Qualifications:

Ph.D. in computational chemistry, theoretical chemistry, computational physics, materials science, computer science, or a closely related field, or equivalent relevant experience.

Strong understanding of computational chemistry or electronic-structure methods, such as density functional theory, wave-function-based quantum chemistry, and atomistic simulation.

Demonstrated experience developing or optimizing GPU-accelerated scientific software.

Experience with GPU or heterogeneous computing frameworks such as CUDA, HIP/ROCm, or comparable technologies.

Experience with NVIDIA and/or AMD GPU architectures, including memory hierarchy, data movement, parallel execution, and kernel performance.

Strong experience with high-performance computing and parallel scientific workloads;

Proficiency in scientific programming and algorithm development using C++, C, Fortran, and/or Python.

Ability to work effectively with large scientific software codebases.

Experience profiling, benchmarking, and optimizing scientific applications.

Strong numerical and computational problem-solving skills.

Ability to translate mathematical algorithms into efficient software implementations.

Ability to work in collaborative, interdisciplinary research environments.

Preferred:

Experience developing GPU implementations of electronic-structure or quantum-chemistry methods.

Experience with both NVIDIA CUDA and AMD HIP/ROCm, including porting and maintaining software across GPU architectures.

Experience optimizing complete computational pipelines, including CPU/GPU scheduling, asynchronous execution, data movement, and distributed GPU workloads.

Experience with GPU-accelerated scientific libraries for dense and sparse linear algebra, tensor operations, FFTs, or related numerical workloads.

Experience with distributed-memory HPC environments using MPI and multi-GPU computing.

Experience developing or contributing to large-scale scientific software for electronic structure, quantum chemistry, or materials modeling;

Experience with DMRG, tensor-network methods, or strongly correlated electronic-structure methods, particularly large tensor contractions and GPU acceleration.

Experience with coupled-cluster, configuration-interaction, multireference, or other advanced wave-function-based electronic-structure methods.

Experience with quantum embedding, localized orbital methods, active-space approaches, or reduced electronic models derived from first-principles calculations.

Experience applying or evaluating quantum-computing algorithms for electronic-structure, chemistry, or materials-science applications.

Experience developing portable, performance-critical software for multiple accelerator architectures.

Strong record of scientific software contributions and/or peer-reviewed publications.

Benefits:

Competitive health coverage for employees and their dependents.

401(k) retirement plan with company matching.

Equity grants.

Financial wellness tools and planning resources.

Wellness benefits.

Family support programs.

Life and disability insurance.

Paid leave programs.

Company-designated paid holidays.

Discretionary time off (DTO).

End-of-year company shutdown.

Some benefits have eligibility requirements and may vary depending on location, role, or employment status. Many benefits are subsidized or fully paid by the company.

Salary

Estimated annual base salary by geographic zone:

Zone 1 (Bay Area and NYC): $151,800–$178,400.

Zone 2 (including Los Angeles and Washington, DC): $136,700–$160,600.

Zone 3 (including Austin, Chicago, and Sacramento): $121,500–$142,700.

Zone 4 (including Nashville, Phoenix/Tempe, and many remote locations): $106,300–$124,900.

Actual compensation depends on qualifications, education, training, experience, geographic location, business needs, and internal equity. The recruiter can provide the applicable salary range during the hiring process.