Post Doctorate RA - Chemical Physics Theory - Molecular Electronic Structure

Overview

At PNNL, our core capabilities are divided among major departments referred to as Directorates, focused on specific scientific research areas. The Physical and Computational Sciences Directorate (PCSD) brings strengths in experimental, computational, and theoretical chemistry and materials science, data science, applied mathematics, and advanced computing. Our research aims to refine molecular‑level understanding of multiphase systems, advance energy sustainability, and develop new energy storage technologies, high‑value fuels, and materials from abundance wastes.

• Develop and implement flow‑equation methods for molecular electronic structure and quantum many‑body systems.
• Develop theoretical and computational approaches for constructing effective Hamiltonians describing coupled electronic and nuclear quantum phenomena.
• Design, implement, and optimize scientific software for high‑performance computing architectures.
• Apply newly developed methods to problems in molecular electronic structure, spectroscopy, and chemical dynamics.
• Collaborate closely with researchers across a multi‑institutional research team.
• Lead manuscript preparation and maintain a strong publication record in peer‑reviewed scientific journals.
• Present research results at scientific conferences, workshops, and project review meetings.
• Contribute to the preparation of research proposals and future program development.

• PhD earned within the past five years (60 months) or within the next eight months from an accredited institution.

• Ph.D. in Theoretical Chemistry, Chemical Physics, Atomic and Molecular Physics, Physics, or a related field.
• Expertise in ground‑ and excited‑state electronic structure methods, with experience in quantum many‑body methods, nonadiabatic dynamics, or molecular quantum simulations.
• Experience developing theoretical methods, computational algorithms, or simulation methodologies for molecular quantum systems.
• Experience with scientific programming and code development in Fortran, C++, and/or Python.
• Demonstrated ability to conduct independent research and maintain a strong publication record in peer‑reviewed scientific journals.
• Strong written and verbal communication skills.
• Experience with electronic structure method development, quantum many‑body methods, or flow‑equation (continuous unitary transformation) approaches.
• Experience with molecular quantum dynamics or nonadiabatic dynamics methods.
• Experience with high‑performance scientific computing, including parallel programming (MPI, OpenMP) and/or GPU programming.
• Experience with scientific software development and modern software engineering practices.
• Familiarity with numerical linear algebra and large‑scale computational methods.
• Experience working in collaborative and interdisciplinary research environments.

Not Applicable

This is not a Testing Designated Position (TDP).

Our laboratory is committed to fostering a work environment where all individuals are treated with fairness and respect while solving critical challenges in fundamental sciences, national security, and energy resiliency. We are an Equal Employment Opportunity employer. Pacific Northwest National Laboratory (PNNL) is an Equal Opportunity Employer. PNNL considers all applicants for employment without regard to race, religion, color, sex, national origin, age, disability, genetic information, protected veteran status, and any other status or characteristic protected by federal, state, and/or local laws.

We are committed to providing reasonable accommodations for individuals with disabilities and disabled veterans in our job application procedures and in employment. If you need assistance or an accommodation due to a disability, contact us at careers.

Employees and families are offered medical insurance, dental insurance, vision insurance, robust telehealth care options, several mental health benefits, free wellness coaching, health savings account, flexible spending accounts, basic life insurance, disability insurance, employee assistance program, business travel insurance, tuition assistance, relocation, backup childcare, legal benefits, supplemental parental bonding leave, surrogacy and adoption assistance, and fertility support. Employees are automatically enrolled in our company‑funded pension plan and may enroll in our 401(k) savings plan with company match.

Employees may accrue up to 120 vacation hours per year and may receive ten paid holidays per year (Research Associates excluded). All benefits are dependent upon eligibility.

Minimum Salary: USD $69,000.00 per year. Maximum Salary: USD $ per year.