Quantum Solutions Computational Chemist



Palo Alto, CA, USA
Posted on Tuesday, June 25, 2024

We believe quantum computing will change everything. It will have the power to transform the foundations of giant industries that rely on intensive computation. PsiQuantum is on a mission to build the world’s first useful quantum computer, capable of delivering these transformative results. We know that means it will need 1 million qubits, error correction, 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 is uniquely positioned to deliver on the promise of quantum computing years earlier than our competitors. Our architecture is based on photonics which gives us the ability to produce our components using existing high-volume semiconductor manufacturing processes, the same processes that are today producing billions of chips for telecom and consumer electronics applications. Since photons don’t feel heat, we can take advantage of existing cryogenic cooling systems, the kind that have been operating at facilities like the Stanford Linear Accelerator (SLAC). And because photons are in fact light, they can move between subsystems at tremendous speed using standard fiber connectivity.

Our team is building a utility scale quantum computer and the software tools needed to build fault tolerant quantum applications. We’re a highly motivated and collaborative group focused on a singular goal - building the world’s first useful quantum computer on the fastest path possible.

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 computational 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, keeping you at the forefront of quantum chemistry 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 design. You will contribute expert knowledge in computational and theoretical (materials) chemistry 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, batteries, and catalysis, among others.

This position is ideal for a PhD holder in computational 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 chemistry and physics methodologies. The ideal candidate should be an avid reader of scientific literature, have 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 a plus, it is not required. More importantly, you should be a curious person who has a keen interest in and dedication to learning about these fields as needed.


  • Conduct innovative research, literature analysis, problem solving, and quantum workflow design in the areas of quantum-informed multiscale modeling, and computational physics and chemistry.
  • Collaborate with quantum algorithm experts where quantum computing can be deployed with greatest impact in computational chemistry and materials problems.
  • Contributing non-quantum-computing algorithm expertise 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.
  • Act as an interface between partner teams and PsiQuantum quantum information experts for innovative algorithm selection, development, prioritization, and deployment.
  • Develop computational workflows that combine best-in-class conventional approaches (e.g., through high performance computing) with the breakthrough computational abilities of FTQC to reshape how quantum (materials) chemistry workflows are designed.
  • Serve as a computational quantum (materials) chemistry source of knowledge to PsiQuantum’s Quantum Solutions team, keeping aware of recent academic literature, trends, and tools.
  • Build strong cross-team relationships within PsiQuantum to enable innovative use of quantum chemistry algorithms to achieve maximum impact for quantum computing-generated atomistic chemistry 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 well document progress made for directions above.



  • Ph.D. in computational (theoretical) chemistry, physics, or a closely related field with a strong focus on computational methodology development.
  • Strong foundational knowledge in density functional theory (DFT) and hands-on experience with advanced quantum mechanical wavefunction-based methods, including one of the following: coupled clusters, configuration interaction methods, e.g., CASCI, CASSCF, or FCI (Full Configuration Interaction).
  • Deep knowledge of molecular quantum chemistry.
  • Enthusiasm for working in a collaborative, interdisciplinary, and dynamic team environment.

Highly Preferred:

  • Experience with localized molecular orbitals, Wannier functions, or active space selection.
  • Knowledge of quantum embedding theories (e.g., embedded correlated wavefunctions, DMET).


  • Deep knowledge of condensed matter physics.
  • Demonstrated scientific communication skills through academic publications.
  • Knowledge of quantum computing principles and algorithms.
  • Experience with density matrix renormalization group (DMRG) method.
  • Familiarity with quantum mechanics/molecular mechanics (QM/MM) methodologies. Postdoctoral experience.
  • Experience applying quantum chemical methodologies to real-world problems.
  • Understanding of machine learning techniques as they apply to computational chemistry and materials informatics.


  • Exceptional candidates with strong expertise in only a subset of the above areas will also be considered.
  • Candidates who have primarily applied pre-written codes without hands-on methodology development experience will not be considered.

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.