Postdoctoral Researcher — Computational Catalysis & VASP Dev

Louisiana State University; Baton Rouge (LA); Hybrid; USD 60,000 - 75,000; Full time

Job summary

Louisiana State University is seeking a Post-Doctoral Researcher in Chemical Engineering for computational method development focusing on implicit adlayer models within VASP. The role involves algorithm development, benchmarking, and dissemination of results in collaboration with the research team.

Candidates will implement, test, and document new methods, work under PI supervision, and collaborate remotely with the team. A PhD in relevant fields and strong HPC experience are required.

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 language; and experience working in Linux/HPC environments.

Responsibilities

• Develop and implement implicit adlayer models in VASP for high-coverage adsorbate environments.
• Implement and evaluate electronic-structure coupling between explicit VASP wave functions and implicit adsorbate orbitals.
• Extend methodology to more complex adsorbates and catalytic systems; perform testing, benchmarking, and validation against reference data.
• Analyze computational results and communicate progress with PI and team; participate in meetings and disseminate results.
• Document software implementations and computational methods; contribute to manuscripts and presentations.

Skills

DFT/electronic-structure

Scientific software development

Compiled programming

Linux

High-performance computing

Education

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

Tools

VASP

Fortran

Job description

Louisiana State University is seeking a Post-Doctoral Researcher in Chemical Engineering for computational method development focusing on implicit adlayer models within VASP. The role involves algorithm development, benchmarking, and dissemination of results in collaboration with the research team.

Candidates will implement, test, and document new methods, work under PI supervision, and collaborate remotely with the team. A PhD in relevant fields and strong HPC experience are required.