HPE Labs - Principal Research Scientist, Quantum Chemistry
About The Position
The rapid evolution of quantum technologies is opening the door to utility-scale quantum applications. The HPE Quantum team at HPE Labs is dedicated to the pursuit of quantum supercomputing applications. We are seeking a Principal Research Scientist with deep expertise in quantum chemistry, material science, and quantum computing applications to drive our research agenda for tightly integrating high-performance computing (HPC) and quantum computing (QC). In this role, you will architect and implement next-generation classical-quantum workflows for simulating strongly correlated materials, chemistry, and quantum many-body physics; and help define how HPE’s exascale-class infrastructure and emerging quantum platforms come together in real scientific and industrial applications. You will lead a small team of scientists and engineers, collaborate with internal product groups and external partners (national labs, universities, and industry), and represent HPE in the broader quantum and HPC research communities. You will work closely with experts in quantum computing, physics-based machine learning, and high-performance computing.
Requirements
- Ph.D. in Physics, Chemistry, Chemical Engineering, Applied Mathematics, Computer Science, or a related field, with a focus in quantum chemistry / electronic structure, quantum many-body physics, or quantum information.
- 5+ years post-PhD research experience in quantum chemistry, quantum simulation, or closely related fields, with some experience in national labs, major research centers, or equivalent industrial labs.
- Demonstrated expertise in electronic structure and quantum chemistry methods (e.g., QMC, CI/FCI, coupled-cluster, multi-reference methods), with a strong publication record.
- Significant experience with classical simulation of quantum systems and/or quantum algorithms for chemistry and materials (e.g., VQE, qubitization, QPE, state preparation, real-time dynamics).
- Proven track record of development and optimization of large-scale scientific software in C++ and/or Fortran, with Python as a scripting / orchestration layer.
- Experience with at least one major community codebase (e.g., QMCPACK, Q-CHEM, similar) is highly valued.
- Hands-on experience with HPC environments, including parallel programming (MPI, OpenMP and/or CUDA/HIP), job schedulers, profiling, and performance tuning on leadership-class systems or large clusters.
- Strong mathematical background in linear algebra, numerical analysis, probability/statistics, and many-body theory.
- Demonstrated ability to lead research efforts: setting technical direction, coordinating multi-institutional collaborations, and delivering ambitious milestones.
- Excellent written and verbal communication skills, with experience presenting to both expert and cross-disciplinary audiences.
Nice To Haves
- Experience serving as PI or Co-PI on large research projects and/or managing substantial compute allocations (e.g., DOE INCITE, NERSC, PRACE, etc.).
- Background in quantum computing architectures (superconducting qubits, trapped ions, neutral atoms, photonics) and their implications for quantum chemistry algorithms and error models.
- Familiarity with one or more quantum software stacks (e.g., Qiskit, Cirq, PennyLane, OpenFermion, Braket) and their integration into HPC workflows.
- Experience in algorithm co-design for heterogeneous systems (CPU/GPU/accelerator) and in building robust software interfaces between classical and quantum components.
- Knowledge of quantum applications in biology, materials discovery, or catalysis and an interest in end-to-end workflows from model building to predictive simulation.
- Experience contributing to and maintaining open-source scientific software, including CI/CD, testing frameworks, and documentation.
- Established reputation in the community: invited talks, organization of workshops, or leadership roles in national/global quantum initiatives.
Responsibilities
- Lead original research at the intersection of quantum chemistry, quantum algorithms, and HPC, from concept through prototype and tech transfer.
- Design and implement classical–quantum workflows that couple large-scale classical simulations with NISQ and fault-tolerant quantum algorithms (e.g., for ground states, excited states, and real-time dynamics).
- Extend and optimize production-quality scientific codes (e.g., electronic structure, quantum Monte Carlo, many-body simulation) to run efficiently on heterogeneous HPC architectures.
- Develop resource-estimation and performance-modeling tools for quantum chemistry and materials simulations on future quantum hardware.
- Collaborate with internal hardware, systems, and software teams to shape HPC+QC co-design, including workflows that span supercomputers, cloud resources, and quantum accelerators.
- Partner with external institutions (national labs, academic groups, and consortia) on multi-institutional research programs, including joint publications and code releases.
- Publish in top-tier venues in quantum information, computational physics/chemistry, and HPC, and represent HPE at major conferences and workshops.
- Mentor and technically guide a team of researchers and engineers, fostering a culture of high-quality software, rigorous benchmarks, and open scientific exchange.
- Participate in identifying and shaping externally funded projects (DOE, NSF, EU, etc.) and help define HPE’s role and deliverables.
Benefits
- Health & Wellbeing We strive to provide our team members and their loved ones with a comprehensive suite of benefits that supports their physical, financial and emotional wellbeing.
- Personal & Professional Development We also invest in your career because the better you are, the better we all are. We have specific programs catered to helping you reach any career goals you have — whether you want to become a knowledge expert in your field or apply your skills to another division.
- Unconditional Inclusion We are unconditionally inclusive in the way we work and celebrate individual uniqueness. We know varied backgrounds are valued and succeed here. We have the flexibility to manage our work and personal needs. We make bold moves, together, and are a force for good.
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What This Job Offers
Job Type
Full-time
Career Level
Mid Level
Education Level
Ph.D. or professional degree
Number of Employees
5,001-10,000 employees
