Post-Doctoral Researcher at Louisiana State University

Job description

All Job Postings will close at 12:01a.m. CST (1:01a.m. EST) on the specified Closing Date (if designated). If you close the browser or exit your application prior to submitting, the application progress will be saved as a draft. You will be able to access and complete the application through “My Draft Applications” located on your Candidate Home page. Job Posting Title: Post-Doctoral Researcher Position Type: Other Academic Department: LSUAM Engineering - Chemical - Catalysis Materials (Craig Plaisance (00054576)) Work Location: 3307 Patrick F. Taylor Hall Pay Grade: Other Academic Job 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). 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. 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. Documentation and dissemination. 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. Minimum 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. Preferred Qualifications PhD in Chemical Engineering, Physics, Materials Science and Engineering, Computational Science, and Chemistry or equivalent 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; and knowledge of surface science, adsorption, or heterogeneous catalysis. Exp