Quantum Solutions Materials Theorist

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:

Are you passionate about advancing quantum materials theory and computational modeling? As a Quantum Materials Theorist, you will join an interdisciplinary team at the forefront of computational physics, materials science, machine learning, and quantum technologies. This role offers the opportunity to develop and refine theoretical and computational approaches for understanding and predicting material properties, contributing to next-generation technologies.

You will bring expertise in electronic structure theory, many-body physics, and computational methods to explore complex quantum materials and emergent phenomena. Your work will involve integrating conventional and emerging computational approaches, incorporating insights from machine learning, high-performance computing (HPC), and quantum computing to drive innovation in materials discovery and design.

This position provides the opportunity to engage in high-impact, collaborative research, working alongside specialists in quantum algorithms, materials informatics, computational physics, chemistry, and condensed matter modeling. If you thrive in an intellectually stimulating environment and enjoy tackling fundamental and computational challenges in quantum materials science, we encourage you to apply.

This position requires a PhD in computational physics (or a closely related field), preferably with postdoctoral research experience (although postdoc experience is not mandatory). We are looking for a curious, creative, and interdisciplinary thinker with a comprehensive understanding of various computational physics, chemistry, and machine learning methodologies. The ideal candidate should be an avid reader of scientific literature, have expert-level hands-on coding experience (e.g., Python, Fortran, or C++), and possess deep expertise and skills in methodology development, which may include contributions to open-source atomistic simulation software packages. While prior knowledge of quantum information and fault-tolerant quantum computing is highly preferred, it is not required.

Responsibilities:

• Conduct theoretical and computational research in materials theory and simulations, advancing methodologies for modeling electronic structure, strongly correlated systems, and emergent quantum phenomena.
• Develop computational workflows that integrate established and emerging techniques, leveraging advances in high-performance computing (HPC), machine learning, and quantum computing.
• Collaborate with quantum algorithm developers, computational physicists, and materials scientists to explore new frontiers in quantum materials modeling.
• Contribute expertise in electronic structure theory and many-body physics to research efforts focused on understanding and predicting material properties.
• Stay at the forefront of developments in computational materials science, incorporating state-of-the-art approaches into research projects.
• Serve as a technical leader in interdisciplinary collaborations, working with internal and external teams on innovative solutions in quantum materials research.
• Engage in external partnerships, scientific discussions, and technical communication to support the broader research and application of advanced computational materials methodologies.
• Document research progress effectively and contribute to publications and external-facing materials that highlight advances in the field.

Experience/Qualifications:

Required:

• Ph.D. in theoretical or computational physics or chemistry or a closely related field, with a focus on electronic structure and many-body physics.
• Strong foundation in electronic structure theory, band structure calculations, and computational modeling.
• Expertise in methodology development within density functional theory (DFT).
• Proficiency in scientific programming and algorithm development, with experience in Python, Fortran, or C++.
• Familiarity with high-performance computing (HPC) environments and large-scale simulations.
• Enthusiasm for interdisciplinary collaboration, working across physics, chemistry, materials science, machine learning, and computational research teams.
• Strong peer-reviewed publication record.

Preferred:

• Experience with machine learning and data-driven approaches in computational modeling.
• Experience with quantum algorithms, particularly their application to materials modeling and electronic structure problems.
• Familiarity with wave function based computational chemistry methodologies, including coupled-cluster, configuration interaction (CI), and multi reference methods.
• Expertise in many-body and strongly correlated systems, including Fermi-Hubbard models, tensor networks, and embedding theories.
• Hands-on coding experience with Wannier function calculations.

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.