Computational Quantum Chemist

PsiQuantum • Palo Alto, CA

1d

About The Position

Want to be at the forefront of using theoretical and computational chemistry, physics, and materials science to maximize the impact of quantum algorithms and fault tolerant quantum computing (FTQC) in generating exact and useful quantum data for a wide range of industrial applications? As a Computational Quantum Chemist, you will develop and apply advanced electronic-structure and quantum-chemistry methods at the interface of quantum computing and molecular and materials modeling. You will work within an interdisciplinary research team to advance methodologies for correlated electronic systems and embedding, with an emphasis on enabling and evaluating quantum-computing-based workflows.
Within PsiQuantum’s Application Development team, you will integrate and develop computational chemistry approaches alongside emerging quantum algorithms and high-performance computing (HPC), collaborating closely with quantum algorithm researchers and domain experts. Your work will connect quantum-computed atomic and molecular properties with higher-level materials and chemical behavior through rigorous computational modeling. These efforts will support innovations in applied fields such as energy materials, superconductors, batteries, drug design, and catalysis, among others.
This role offers the opportunity to conduct publishable research, build robust computational workflows, and contribute to interdisciplinary efforts across computational chemistry, materials science, and quantum computing.

Requirements

• Ph.D. in computational or theoretical chemistry, physics, or a closely related field with a strong emphasis on electronic-structure and computational chemistry methodology development.
• Strong foundational knowledge in electronic-structure theory, including density functional theory (DFT) and/or wave function-based quantum chemistry methods, with experience applying these approaches to molecular or materials systems.
• Experience working in high-performance computing (HPC) environments for electronic-structure or atomistic simulations.
• Ability to work effectively in a collaborative, interdisciplinary research environment spanning physics, chemistry, materials science, machine learning, and quantum computing.
• Proficiency in scientific programming and algorithm development, with experience in either Python, Fortran, or C++.
• Strong track record of peer-reviewed publications.

Nice To Haves

• Experience with advanced electronic-structure or quantum-chemistry method development, including extensions or improvements to existing theoretical frameworks (e.g., DFT functional development).
• Deep understanding of or hands-on experience with machine learning and data-driven techniques applied to electronic structure, quantum chemistry, or materials modeling problems.
• Experience with quantum embedding or multiscale electronic-structure approaches for treating strongly correlated or localized electronic effects.
• Experience constructing or working with localized orbital representations, effective subspaces, or reduced electronic models derived from first-principles calculations.
• Advanced knowledge and hands-on experience with multireference or strongly correlated electronic-structure methods, such as coupled-cluster, configuration interaction, tensor-network, or related approaches.
• Experience applying or evaluating quantum-computing algorithms for electronic-structure, chemistry, or materials-science applications.
• Experience with GPU-accelerated method development or performance optimization for scientific computing applications.
• Experience developing, extending, or contributing to large-scale scientific software for electronic-structure, quantum chemistry, or materials modeling.

Responsibilities

• Conduct theoretical and computational research in electronic-structure theory and quantum chemistry, including literature analysis, method development, and problem solving.
• Design, develop, and evaluate computational workflows that integrate established electronic-structure methods with emerging quantum-computing-based approaches.
• Collaborate with quantum algorithm researchers to identify and assess areas where quantum computing can provide value for electronic-structure and materials-chemistry problems.
• Apply expertise in conventional (non-quantum-computing) algorithms to support the development, benchmarking, and validation of quantum algorithms.
• Develop computational workflows that combine best-in-class classical approaches (e.g., HPC and GPU acceleration) with FTQC for quantum chemistry and materials modeling.
• Serve as a subject matter expert in computational quantum chemistry and electronic-structure methods, staying current with relevant literature, tools, and methodologies.
• Participate in scientific collaboration and technical discussions across teams to support shared research objectives.
• Document research progress and contribute to internal reports, technical documentation, and publications.

What This Job Offers

• Job Type: Full-time
• Career Level: Mid Level
• Education Level: Ph.D. or professional degree
• Number of Employees: 251-500 employees