Post-Doctoral Researcher

Louisiana State University • Goodwell, OK

2d • Onsite

About The Position

The Postdoctoral Scholar will conduct computational research focused on the development and implementation of new electronic-structure methods in the Vienna Ab Initio Simulation Package (VASP). The primary project will involve development of an implicit adlayer model for representing high-coverage adsorbate environments in density functional theory calculations of heterogeneous catalytic systems. The scholar will implement, test, benchmark, and document new algorithms within VASP, including classical and quantum-chemical descriptions of interactions between implicit adsorbates and explicitly treated catalyst surfaces. The researcher will work under the supervision of the Principal Investigator and collaborate remotely with members of the research team on method development, validation, analysis, and dissemination of results.

Requirements

• PhD in Chemical Engineering, Physics, Materials Science and Engineering, Computational Science, and Chemistry or equivalent
• Experience with density functional theory or other electronic-structure methods
• Experience developing scientific computational software
• Proficiency with scientific programming in a compiled programming language
• Experience working in Linux and high-performance computing environments
• Valid U.S. work authorization at the time of hire and maintain that valid work authorization throughout employment.

Nice To Haves

• Research experience in computational chemistry, condensed-matter physics, materials modeling, or related computational-method development.
• Experience developing or modifying VASP or another large-scale electronic-structure code
• Experience with plane-wave density functional theory
• Proficiency in modern Fortran
• Experience with numerical optimization, iterative eigensolvers, self-consistent-field methods, or nonlinear equation solvers
• Experience with parallel high-performance computing
• Knowledge of surface science, adsorption, or heterogeneous catalysis.
• Experience developing continuum, mean-field, or implicit-environment models is also desirable.

Responsibilities

• Develop and implement new algorithms in VASP for implicit treatment of adsorbate adlayers, including free-energy functionals, adsorbate-surface interactions, and numerical solution of the equilibrium adlayer density.
• Implement and evaluate quantum-chemical coupling between explicit VASP wave functions and implicit adsorbate orbitals, including modifications to electronic-structure and self-consistent-field algorithms as required.
• Extend the methodology to increasingly complex adsorbates and catalytic systems; perform numerical testing, debugging, convergence studies, benchmarking, and validation against explicit DFT calculations and other reference data.
• Analyze computational results and collaborate with the PI and other project researchers to evaluate model performance and guide continued method development. Participate in regular research meetings and communicate progress to collaborators.
• Document software implementations and computational methods and contribute to preparation of manuscripts, presentations, reports, and other dissemination of research results. Ongoing training and professional development.

Benefits

• health, life, dental, and vision insurance
• flexible spending accounts
• retirement options
• various leave options
• paid holidays
• wellness benefits
• tuition exemption for qualified positions
• training and development opportunities
• employee discounts

What This Job Offers

• Career Level: Entry Level
• Education Level: Ph.D. or professional degree