Computational Chemist GPU Acceleration

PsiQuantums mission is to build the first useful quantum computers: machines capable of delivering the breakthroughs the field has long promised. Since our founding in 2016 our singular focus has been to build and deploy million-qubit fault-tolerant quantum systems.

Quantum computers harness the laws of quantum mechanics to solve problems that even the most advanced supercomputers or AI systems will never reach. Their impact will span energy pharmaceuticals finance agriculture transportation materials and other foundational industries.

Our architectureand approachisbased on silicon photonics. Byleveragingthe advanced semiconductor manufacturing industry including partners like GlobalFoundries we use the same high-volume processes that already produce billions of chips for telecom and consumer electronics. Photonics offers natural advantages for scale: photonsdontfeel heat are immune to electromagnetic interference and integrate with existing cryogenic cooling and standard fiber-optic infrastructure.

That approach has since been tested at the highest level of scrutiny the U.S. government applies to emerging technology and it has held 2025PsiQuantumclosed a$1 billionfunding round that valued the company at$7 2026 the U.S. Department of Commerce signed a $100 million Letter of Intent under the CHIPS and Science Act followed by a $125 million agreement with DARPA under Stage C of its Quantum Benchmarking InitiativePsiQuantumsmost valuable U.S. government agreement to date. This year we also broke ground on our utility-scale quantum computer in Brisbane Australia and continued building out our Chicago site. Victor Peng our CEO and co-founder Jeremy OBrien now ExecutiveChairman lead a team and board that reflects how seriously the world is taking this build joined this year by Intels Lip-Bu Tan and Atomicos NiklasZennström.

PsiQuantumalso develops the algorithms and software needed to make these systems commercially valuable. Our application software and industry teams work directly with leading Fortune 500 companies includingAirbusLockheedMartin Mercedes-Benz Boehringer Ingelheim and Mitsubishi Chemical to prepare quantum solutions for real-world impact.

Quantum computing is not an extension of classical computing. Itrepresentsa fundamental shift and a path to mastering challenges that cannot besolvedany other way. The potential is enormous and we now havethe fundingthe governmentvalidation andthe sitesunder construction to make it real.

Job Summary:

Want to be at the forefront of using high-performance computing GPU acceleration computational chemistry and quantum computing to solve challenging problems in chemistry and materials science

PsiQuantum is seeking a Computational Chemist with strong GPU acceleration and scientific software development expertise to join our Quantum Solutions team. You will develop and optimize computational chemistry algorithms and scientific workflows for modern heterogeneous computing platforms with particular emphasis on AMD and NVIDIA GPUs.

You will work at the intersection of computational chemistry electronic-structure theory high-performance computing and fault-tolerant quantum computing. A major focus of this role will be accelerating computationally demanding chemistry workloads improving end-to-end computational pipelines and enabling efficient integration between classical HPC/GPU calculations and emerging quantum-computing workflows.

You will collaborate closely with computational chemists quantum algorithm researchers and scientific software developers to identify performance bottlenecks design scalable numerical algorithms and translate state-of-the-art computational chemistry methods into robust high-performance implementations.

This role offers the opportunity to conduct publishable scientific research while developing computational capabilities that can operate at the scale required for industrially relevant chemistry and materials problems.

Responsibilities:

• Develop implement and optimize computational chemistry and electronic-structure algorithms for GPU-accelerated computing platforms.
• Design scientific software capable of efficiently utilizing NVIDIA and AMD GPU architectures as well as conventional CPU-based HPC systems.
• Profile and optimize computational kernels memory movement parallelism and end-to-end scientific workflows to improve performance and scalability.
• Develop computational pipelines that combine best-in-class classical approaches including HPC and GPU acceleration with fault-tolerant quantum-computing workflows.
• Identify computational bottlenecks in electronic-structure and quantum-chemistry methods and develop algorithmic and software solutions to address them.
• Implement and optimize numerical methods relevant to electronic-structure calculations including tensor contractions linear algebra iterative solvers and related computational primitives.
• Work closely with computational chemists and quantum algorithm researchers to benchmark and validate GPU-accelerated classical methods against emerging quantum algorithms.
• Contribute to the architecture and development of scalable scientific software used for molecular and materials simulations.
• Evaluate emerging GPU programming frameworks libraries and hardware capabilities and determine how they can improve computational chemistry workloads.
• Participate in scientific collaborations and technical discussions across chemistry physics materials science quantum computing and high-performance computing teams.
• Document software and research results and contribute to internal technical reports scientific publications and presentations.

Experience/Qualifications:

• 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 atomistic simulation or related numerical methods.
• Demonstrated experience developing or optimizing GPU-accelerated scientific software.
• Experience programming for GPU or heterogeneous computing environments for example using CUDA HIP/ROCm or comparable GPU programming frameworks.
• Experience working with NVIDIA and/or AMD GPU architectures and understanding of GPU performance considerations such as 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 with the ability to work effectively in large scientific software codebases.
• Experience profiling benchmarking and optimizing scientific applications.
• Strong numerical and computational problem-solving skills and the ability to translate mathematical algorithms into efficient software implementations.
• Ability to work effectively in a collaborative interdisciplinary research environment spanning chemistry physics materials science HPC and quantum computing.

Preferred Qualifications

• Experience developing GPU implementations of electronic-structure or quantum-chemistry methods.
• Experience with both NVIDIA CUDA and AMD HIP/ROCm ecosystems including porting or maintaining scientific software across GPU architectures.
• Experience optimizing large computational pipelines rather than individual kernels alone including CPU/GPU scheduling asynchronous execution data movement and distributed GPU workloads.
• Experience with GPU-accelerated scientific libraries or frameworks for dense/sparse linear algebra tensor operations FFTs or related numerical workloads.
• Experience with distributed-memory HPC environments using technologies such as MPI in combination with multi-GPU computing.
• Experience developing extending or contributing to large-scale scientific software for electronic structure quantum chemistry or materials modeling.
• Experience with DMRG tensor-network methods or other strongly correlated electronic-structure methods particularly implementations involving large tensor contractions or 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 targeting multiple accelerator architectures.
• Strong track record of scientific software contributions and/or peer-reviewed publications.

PsiQuantum provides equal employment opportunity for all applicants and employees. PsiQuantum does not unlawfully discriminate on the basis of race color religion sex (including pregnancy childbirth or related medical conditions) gender identity gender expression national origin ancestry citizenship age physical or mental disability military or veteran status marital status domestic partner status sexual orientation genetic information or any other basis protected by applicable laws.

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