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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. Experience developing continuum, mean-field, or implicit-environment models is also desirable.

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Background Check - An offer of employment is contingent on a satisfactory pre-employment background check.

Benefits - LSU offers outstanding benefits to eligible employees and their dependents including 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!

Positions approved to work outside the State of Louisiana shall be employed through Louisiana State University’s partner, nextSource Workforce Solutions, for Employer of Record Services including but not limited to employment, benefits, payroll, and tax compliance. Positions employed through Employer of Record Services will be offered benefits and retirement as applicable through their provider and will not be eligible for State of Louisiana benefits and retirement.

Essential Position (Y/N):

LSU is an Equal Opportunity Employer.

All candidates must have valid U.S. work authorization at the time of hire and maintain that valid work authorization throughout employment. Changes in laws, regulations, or government policies may impact the university’s ability to employ individuals in certain positions.

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