Computational Quantum Chemist in Daresbury

PsiQuantum’s 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 architecture and approach is based on silicon photonics. By leveraging the 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: photons don’t feel heat, are immune to electromagnetic interference, and integrate with existing cryogenic cooling and standard fiber‑optic infrastructure. In 2024, PsiQuantum announced government‑funded projects to support the build‑out of our first utility‑scale quantum computers in Brisbane, Australia, and Chicago, Illinois. These initiatives reflect a growing recognition that quantum computing will be strategically and economically defining—and that now is the time to scale.

PsiQuantum also 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—including Lockheed Martin, Mercedes‑Benz, Boehringer Ingelheim, and Mitsubishi Chemical—to prepare quantum solutions for real‑world impact. Quantum computing is not an extension of classical computing. It represents a fundamental shift—and a path to mastering challenges that cannot be solved any other way. The potential is enormous, and we have a clear path to make it real. Come join us.

Job Summary

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.

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.

Experience / Qualifications

• 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.

Preferred

• 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.

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.

Note: PsiQuantum will only reach out to you using an official PsiQuantum email address and will never ask you for bank account information as part of the interview process. Please report any suspicious activity to recruiting@psiquantum.com. We are not accepting unsolicited resumes from employment agencies.