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Principal Research Scientist, Quantum Chemistry

https://www.hpe.com/ Logo

Hewlett Packard Enterprise

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Location:
United States , Milpitas

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Category:
Research and Development

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Contract Type:
Not provided

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Salary:

135500.00 - 275000.00 USD / Year
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Job Description:

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.

Job Responsibility:

  • 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

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 have:

  • 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
What we offer:
  • Health & Wellbeing
  • Personal & Professional Development
  • Unconditional Inclusion

Additional Information:

Job Posted:
March 21, 2026

Employment Type:
Fulltime
Work Type:
On-site work
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