Computational Quantum Chemist

Job Description

Job Title: Computational Quantum Chemist. Location: Daresbury, England, United Kingdom; Remote (UK)

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 integrating classical electronic-structure methods with emerging quantum-computing 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 algorithms to support the development, benchmarking, and validation of quantum algorithms
• Develop computational workflows combining HPC and GPU acceleration with fault-tolerant quantum computing for chemistry and materials modeling
• Serve as a subject matter expert in computational quantum chemistry and electronic-structure methods
• Participate in scientific collaboration and technical discussions across teams
• Document research progress and contribute to internal reports, technical documentation, and publications

Qualifications:

• Ph.D. in computational or theoretical chemistry, physics, or a closely related field with strong emphasis on electronic-structure and computational chemistry methodology
• Strong foundational knowledge in electronic-structure theory, including DFT and/or wave function-based quantum chemistry methods, applied to molecular or materials systems;
• Experience working in 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 Python, Fortran, or C++
• Strong track record of peer-reviewed publications

Preferred:

• Experience with advanced electronic-structure or quantum-chemistry method development, including DFT functional development
• Hands-on experience with machine learning and data-driven techniques applied to electronic structure, quantum chemistry, or materials modeling
• Experience with quantum embedding or multiscale electronic-structure approaches
• Experience constructing localized orbital representations, effective subspaces, or reduced electronic models
• Advanced knowledge of multireference or strongly correlated electronic-structure methods, such as coupled-cluster, configuration interaction, or tensor-network 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
• Experience contributing to large-scale scientific software for electronic-structure, quantum chemistry, or materials modeling

Benefits and Compensation:

• Competitive market-based compensation (specific details not provided)
• Opportunity to conduct publishable research and contribute to cutting-edge quantum computing applications
• Work within an interdisciplinary team bridging computational chemistry, materials science, and quantum computing