Computational Chemist

Summary

Join PsiQuantum's Quantum Solutions team as a Quantum Solutions Computational Chemist and contribute to building the world's first useful quantum computer. You will bridge the gap between fault-tolerant quantum computing (FTQC) and established computational physics and chemistry tools, integrating them with machine learning. This role involves conducting innovative research, collaborating with experts, developing computational workflows, and serving as a subject matter expert. A PhD in computational physics or chemistry is required, along with strong foundational knowledge and hands-on experience in various computational methods. Preferred qualifications include experience with quantum dynamics, machine learning, and quantum computing applications. The position offers opportunities for personal growth and leadership within a supportive and collaborative environment.

Requirements

• Ph.D. in computational (theoretical) physics, chemistry, or a closely related field with a strong focus on computational methodology development, and 0 to 6 years of post-PhD experience
• Strong foundational knowledge in density functional theory (DFT), or wavefunction-based methods
• Strong foundational knowledge in computational solid-state physics or quantum chemistry
• Hands-on experience with molecular and materials modeling for applied research problems
• Enthusiasm for working in a collaborative, interdisciplinary, and dynamic team environment
• Expert-level Python coding skills

Responsibilities

• Conduct innovative research, literature analysis, problem solving, and quantum workflow design in the areas of quantum-informed chemicals/materials modeling, and computational physics and chemistry
• Collaborate with quantum algorithm experts where quantum computing can be deployed with greatest impact in computational physics, chemistry, and materials problems
• Contribute expertise in conventional (non-quantum-computing) algorithms to the development of in-house quantum algorithms. Serve as a technical lead in customer projects by collaborating with customers’ teams to integrate quantum computing-produced computational outputs into conventional customer workflows
• Serve as a liaison between partner teams and PsiQuantum’s quantum information experts for innovative algorithm selection, development, and prioritization
• Develop computational workflows that combine best-in-class conventional approaches (e.g., through high performance computing (HPC)) with the breakthrough computational abilities of FTQC to reshape how quantum (materials) chemistry workflows are designed
• Serve as a subject matter expert in computational quantum (materials) physics and chemistry for PsiQuantum’s Quantum Solutions team, staying updated on recent academic literature, trends, and tools
• Foster collaboration across teams to maximize the impact of quantum algorithms and quantum computing-generated data
• Help shape external-facing materials that champion the applications of FTQC in relevant industries (for key opinion leaders, media, and partners)
• Build and maintain external partnerships and collaborations on the topic which can include meetings, group problem solving sessions, or drafting research proposals, among others
• Create organized internal reports and thoroughly document progress on assigned tasks

Preferred Qualifications

• In-depth knowledge of strongly correlated lattice models, such as the Fermi-Hubbard model, and hands-on experience with computational techniques, including exact diagonalization, quantum Monte Carlo (QMC), and tensor network methods (e.g., Matrix Product States, PEPS)
• Experience with quantum dynamics and excited states physics and chemistry
• DFT methodology development experience, e.g., development of new exchange-correlation functionals
• Deep understanding of and hands-on experience with machine learning (ML) and active learning techniques as they apply to computational physics, chemistry, and materials informatics
• Experience in effective modeling of light-matter interactions
• Experience with applying quantum computing and algorithms to physics, chemistry, and materials problems
• Knowledge of quantum embedding theories (e.g., embedded correlated wavefunctions, DMET, etc.)
• Experience with density matrix renormalization group (DMRG) method
• Experience with localized molecular orbitals, Wannier functions, or active space selection
• Hands-on experience with advanced quantum mechanical wavefunction-based methods, especially coupled-cluster, and configuration interaction methods, e.g., CASCI, CASSCF
• Familiarity with quantum mechanics/molecular mechanics (QM/MM) methodologies
• Demonstrated scientific communication skills through academic publications

Benefits

• Equity
• Benefits