Postdoc: Computational Catalysis & VASP Methods

Louisiana State University (LSU); Taylor (MI); On-site; USD 70,000 - 100,000; Full time

Job summary

The Post-Doctoral Researcher position at LSU in the LSUAM Engineering - Chemical - Catalysis Materials group focuses on developing and implementing new electronic-structure methods in VASP for implicit adsorbate modeling and high-coverage environments. You will test, benchmark, and document algorithms, collaborating remotely with team members on method development and results dissemination.

The role emphasizes computational method development, electronic-structure integration, and validation

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; and experience working in Linux and high-performance computing environments.

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.
• Document software implementations and computational methods and contribute to preparation of manuscripts, presentations, reports, and other dissemination of research results.

Education

PhD in Chemical Engineering, Physics, Materials Science and Engineering, Computational Science, or Chemistry

Tools

VASP

Fortran

Job description

The Post-Doctoral Researcher position at LSU in the LSUAM Engineering - Chemical - Catalysis Materials group focuses on developing and implementing new electronic-structure methods in VASP for implicit adsorbate modeling and high-coverage environments. You will test, benchmark, and document algorithms, collaborating remotely with team members on method development and results dissemination.

The role emphasizes computational method development, electronic-structure integration, and validation