Postdoctoral Researcher — Computational Catalysis & Materials

Louisiana State University; United States; On-site; USD 50,000 - 65,000; Full time

Benefits offered by this job

Health insurance

Dental insurance

Vision insurance

Retirement options

Paid holidays

Tuition exemption

Training and development

Employee discounts

Leave options

Job summary

Louisiana State University seeks a Post-Doctoral Researcher in the LSUAM Engineering - Chemical - Catalysis Materials group to advance computational methods for catalysis. The role focuses on developing VASP-based algorithms for adsorbate adlayers and coupling explicit wave functions with implicit orbitals, within Linux HPC environments.

You will contribute to algorithm development, method validation, and dissemination of results, collaborating with the PI and team in a dynamic research setting.

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 a compiled language.
• Experience working in Linux and high-performance computing environments.

Responsibilities

• 35% - 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 SCF 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.
• 10% - Ongoing training and professional development. Documentation and dissemination. Document software implementations and computational methods and contribute to manuscripts, presentations, reports, and other dissemination of research results.

Skills

Density functional theory

Electronic-structure methods

Scientific programming

Linux

High-performance computing

Fortran

Parallel computing

Education

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

Tools

VASP

Plane-wave DFT

Fortran

Iterative eigensolvers

SCF methods

Nonlinear solvers

Parallel HPC

Job description

Louisiana State University seeks a Post-Doctoral Researcher in the LSUAM Engineering - Chemical - Catalysis Materials group to advance computational methods for catalysis. The role focuses on developing VASP-based algorithms for adsorbate adlayers and coupling explicit wave functions with implicit orbitals, within Linux HPC environments.

You will contribute to algorithm development, method validation, and dissemination of results, collaborating with the PI and team in a dynamic research setting.