Quantum Solutions Computational Chemist

Quantum computing holds the promise of humanity’s mastery over the natural world, but only if we can build a real quantum computer. PsiQuantum is on a mission to build the first real, useful quantum computers, capable of delivering the world-changing applications that the technology has long promised.  We know that means we will need to build a system with roughly 1 million qubits that supports fault tolerant error correction within a scalable architecture, and a data center footprint.

By harnessing the laws of quantum physics, quantum computers can provide exponential performance increases over today’s most powerful supercomputers, offering the potential for extraordinary advances across a broad range of industries including climate, energy, healthcare, pharmaceuticals, finance, agriculture, transportation, materials design, and many more.

PsiQuantum has determined the fastest path to delivering a useful quantum computer, years earlier than the rest of the industry. Our architecture is based on silicon photonics which gives us the ability to produce our components at Tier-1 semiconductor fabs such as GlobalFoundries where we leverage high-volume semiconductor manufacturing processes, the same processes that are already producing billions of chips for telecom and consumer electronics applications. We also benefit from the quantum mechanics reality that photons don’t feel heat or electromagnetic interference, allowing us to take advantage of existing cryogenic cooling systems and industry standard fiber connectivity.

In 2024, PsiQuantum announced two government-funded projects to support the build-out of our first Quantum Data Centers and utility-scale quantum computers in Brisbane, Australia and Chicago, Illinois. Both projects are backed by nations that understand quantum computing’s potential impact and the need to scale this technology to unlock that potential. And we won’t just be building the hardware, but also the fault tolerant quantum applications that will provide industry-transforming results.

Quantum computing is not just an evolution of the decades-old advancement in compute power. It provides the key to mastering our future, not merely discovering it. The potential is enormous, and we have the plan to make it real. Come join us.

There’s much more work to be done and we are looking for exceptional talent to join us on this extraordinary journey!

Job Summary:

Want to be at the forefront of using theoretical and computational physics, chemistry, 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 Quantum Solutions Computational Chemist, you will join a dynamic and rapidly expanding team of theoretical physicists/chemists, machine learning experts, and quantum information scientists, which values individuals with a diverse set of skills. You will join a supportive environment that thrives on innovation and collaboration, offering opportunities for personal growth and leadership. This role will hone your skills as a problem solver and solution maker, placing you at the cutting edge of quantum chemistry and materials while working within a leading company on track to building the world’s first useful quantum computers.

At PsiQuantum’s Quantum Solutions team, your role will focus on bridging the gap between fault-tolerant quantum computing (FTQC) and established computational physics and chemistry tools, integrating these with machine learning to pioneer quantum computer-aided materials, chemicals, and drug design. You will contribute expert knowledge in computational and theoretical (materials) physics/chemistry/materials methodologies and engage in collaborative problem-solving to link quantum-computed atomic and molecular properties with complex macroscopic observables. These efforts will support innovations in applied fields such as energy materials, superconductors, batteries, drug design, and catalysis, among others.

This position requires a PhD in computational physics or chemistry (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 and chemistry methodologies. The ideal candidate should be an avid reader of scientific literature, have expert-level hands-on coding experience (e.g., Python), and possess 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 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.

Experience/Qualifications:

Required:

• 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.

Preferred:

• 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.

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.

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