HPE Labs - Principal Research Scientist, Quantum Chemistry

* 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.
* 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.
* 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, Penny Lane, Open Fermion, 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,…