Post-Doctoral Researcher

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

Job Information

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

Posting Date: October 12, 2026 Closing Date (Open Until Filled if No Date Specified): October 26, 2026

Job Description

• 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.

Additional Position Information

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

• 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.

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.

LSU includes institutions, facilities and programs in each of Louisiana’s 64 parishes, and its campuses stretch the length of the state from New Orleans to Shreveport. Each institution plays a vital role in preparing students to incorporate new knowledge and technologies into their daily lives. LSU researchers across Louisiana are working on developing a wide-range of innovations to improve quality of life by studying issues such as disease management, advance medical treatments, obesity, coastal protection, hurricane preparedness, energy, natural resource management and agriculture, among others. Louisiana’s Flagship University is a land-, sea- and space-grant institution with academic programs in all areas of science, engineering, humanities, arts and social sciences. The University comprises of nine institutions: Louisiana State University and Agricultural and Mechanical College ("LSU"), the premier flagship university for the state, which include the Paul M. Hebert Law Center and the School of Veterinary Medicine Louisiana State University at Alexandria Louisiana State University at Eunice Louisiana State University at Shreveport LSU Health Sciences Center - New Orleans LSU Health Science Center - Shreveport The Health Care Services Division Louisiana State University Agricultural Center Pennington Biomedical Research Center Any other college, university, school, institution, or program now or hereafter under the supervision and management of the Board of Supervisors of Louisiana State University and Agricultural and Mechanical College In implementing its mission, LSU is committed to: Offering a broad array of undergraduate degree programs and extensive graduate research opportunities designed to attract and educate highly qualified undergraduate and graduate students; Employing faculty who are excellent teacher-scholars, nationally competitive in research and creative activities, and who contribute to a world-class knowledge base that is transferable to educational, professional, cultural, and economic enterprises; and Using its extensive resources to solve economic, environmental, and social challenges.