[Hiring] Post-Doctoral Researcher @Louisiana State University

Role Description

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.

• 35% - Computational method and software development: 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.
• 25% - Electronic-structure method development: 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.
• 20% - Extension, testing, and validation: 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.
• 10% - Scientific analysis and collaboration: 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.
• 10% - Ongoing training and professional development: Document software implementations and computational methods and contribute to preparation of manuscripts, presentations, reports, and other dissemination of research results.

Qualifications

• 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.

Requirements

• 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.

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.
• And more!