Quantum Chemistry, Electronic Structure Specialist

This is a fully remote position, open to applicants in New York.

📋 Description

• Develop intricate computational challenges related to quantum chemistry and electronic structure analysis.

• Create tasks utilizing Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, and similar computational methods.

• Design scenarios that require the interpretation of orbital behavior, electronic states, energies, wavefunction characteristics, excited states, and electronic transitions.

• Construct problem setups using PySCF or equivalent quantum chemistry software.

• Write Python code to support calculations, validation processes, and benchmarking workflows.

• Develop reproducible simulation environments for electronic structure calculations.

• Diagnose issues related to numerical stability, convergence, and implementation.

• Design original benchmark problems at the graduate level based on realistic workflows in computational chemistry.

• Test problem designs against advanced AI systems and calibrate the technical difficulty.

• Develop oracle functions, solution validators, and reference calculations.

• Ensure problems are technically rigorous, reproducible, and clearly defined.

• Design research-level computational chemistry scenarios, evaluating trade-offs between computational cost, numerical stability, and methodological accuracy.

• Produce reference solutions that demonstrate expert-level scientific reasoning.

⛳️ Requirements

• Graduate-level expertise in Computational Chemistry, Quantum Chemistry, Chemical Physics, Theoretical Chemistry, or a closely related STEM field.

• MS, PhD, or substantial equivalent research experience.

• Strong hands-on experience with electronic structure calculations and quantum chemistry software.

• Proven proficiency with PySCF or similar scientific computing platforms.

• Experience employing Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, or related methods in research or professional settings.

• Strong proficiency in Python programming.

• Deep understanding of method selection, electronic structure diagnostics, excited-state analysis, and computational artifacts.

• Ability to interpret complex or ambiguous computational results.

• Comfortable working in Linux, terminal environments, and remote compute sandboxes.

• Experience validated through research publications, open-source contributions, or professional computational work.

• Familiarity with benchmark design, scientific education, examination development, or problem-set creation is a plus.

• Experience with computational reproducibility or containerized environments is highly valued.

• Minimum availability of approximately 15–20 hours per week.

• Work must be completed without utilizing confidential or proprietary information belonging to any employer, client, institution, laboratory, or any other third party.

• H1-B and STEM OPT support is not available for this engagement.

🏝️ Benefits

• Flexible scheduling based on project requirements.

• Remote work opportunities.

• Projects may be extended, shortened, or concluded based on project needs and performance.