Computational Research Associate - Quantum Chemistry Modeling (IK)
Princeton University
Princeton, New Jersey 08540

Job Description


The Princeton Plasma Physics Laboratory (PPPL) seeks to fill a post-doctoral research physicist position to perform computational chemistry simulations. The successful candidate will investigate the mechanisms of nanostructure growth and thin film etching.

The Princeton Plasma Physics Laboratory is a world-class fusion energy research laboratory managed by Princeton University for the U.S. Department of Energy’s Office of Science. PPPL is dedicated to developing the scientific and technological knowledge base for fusion energy. The Laboratory advances the fields of fusion energy and plasma physics research to develop the scientific understanding and key innovations needed to realize fusion as an energy source for the world.


  • Diamond growth 40%
  • ALE processes 40%
  • Developing guidance for experimental programs 20%.
  • The candidate should be proficient with the following:

    • Quantum chemistry methods, including one-configuration methods based on the DFT (density functional theory)
    • MP2 (Moller-Plesset perturbation theory) approaches
    • Multi-configurations methods, such as multi-configuration self-consistent (MCSCF) approach.
    • Quantum chemistry methods and the transition state theory will be used for the rate constant calculations. The latter methods will be used in kinetic modelling of the film growth as well as modeling of etching (and growth) processes.
    • Projects will include collaborating with the PPPL and the Princeton University researchers to investigate mechanisms of diamond growth as part of the recently funded proposal "Diamond co-doping for quantum sensor applications".
    • A candidate will also be involved in a project entitled "Highly selective etching by remote and direct plasma”, where a selective atomic layer etching (ALE) of Si-based materials, such as silicon and silicon-nitride will be studied.


    Education and Experience:

    • Ph.D. in computational chemistry and/or plasma physics, MS in quantum chemistry.
    • Must have experience in transition state research.
    • Experience in performing integrated modelling towards to identification of critical factors of film growth and ALE processes, such as identification of rate-limiting steps of growth or etching and key reactants in the chemical processes.
    • Extensive record of collaboration with experimentalists
    • Impact on experimental programs
    • Previous experience in working in industry is welcome

    Knowledge, Skills and Abilities:

    • Quantum chemistry calculations using one- and multi-configuration methods, transition-state theory, kinetic modelling of nanostructure growth and etching.
    • Knowledge of mechanisms of diamond growth and etching of silicon and silicon-nitride materials.
    • Experience in collaboration with experimentalists in the field of nanofabrication.
    • Working knowledge of at least two of the quantum chemistry codes for simulations of chemistry and properties of clusters (Gaussian, GAMESS) and solids (VASP, Crystal).

    Certificates and Licenses:

    • Must have formal education in quantum chemistry

    Working Conditions:

    • Normal office and home office settings.

    Princeton University is an Equal Opportunity/Affirmative Action Employer and all qualified applicants will receive consideration for employment without regard to age, race, color, religion, sex, sexual orientation, gender identity or expression, national origin, disability status, protected veteran status, or any other characteristic protected by law. EEO IS THE LAW

    Please be aware that the Department of Energy (DOE) prohibits DOE employees and contractors from participation in certain foreign government talent recruitment programs. All PPPL employees are required to disclose any participation in a foreign government talent recruitment program and may be required to withdraw from such programs to remain employed under the DOE Contract.

    Apply Here


    Employment/Position Type:

    Full Time


    Date Posted : 11/05/2021