Postdoctoral Research Associate - High-Throughput Discovery of Correlated High-Entropy and Topological Materials

University of North Texas System • Denton, TX

5d • Onsite

About The Position

The University of North Texas Department of Physics seeks a postdoctoral researcher for an NSF-funded Designing Materials to Revolutionize and Engineer our Future (DMREF) collaboration. The project aims to establish a closed theory–experiment loop for discovering correlated high-entropy materials and their quantum properties. High-throughput computation will propose candidate systems; experimental partners will synthesize and characterize them; and experimental results will inform improved calculations and expanded property predictions. Data will be maintained in a shared repository, updated in real time, and released publicly at the end of the project, with a goal of integration into databases such as AFLOW.

The postdoctoral researcher will extend PAOFLOW, a software suite that builds tight-binding Hamiltonians from projections of DFT wavefunctions onto atomic orbitals and computes properties including Berry-curvature properties, transport, optical response, and topological invariants. A central project goal is to model realistic compositionally disordered materials rather than only ideal crystals. The team will assemble large supercell Hamiltonians from small graph-prototype cells in the local-orbital basis, extending ab initio accuracy to nanometer-to-micrometer length scales.

The appointment is for one year, with a flexible start date. The position is based in Denton, Texas. The work schedule varies based upon assignment. Compensation is competitive and commensurate with qualifications, experience, discipline, university guidelines, and available funding; benefits are offered. Applicants should submit a cover letter, CV with publication list, a research interests statement of no more than two pages, and contact information for three references.

Requirements

• Ph.D. in physics, materials science, chemistry, or a related field, conferred by the start date.
• Demonstrated experience with plane-wave DFT codes and the electronic structure of solids.
• Strong Python skills.
• Experience with scientific software development and large-scale calculations on HPC clusters.
• Strong publication record.
• Ability to work in an interdisciplinary team with experimentalists.

Nice To Haves

• Experience with Quantum ESPRESSO; it is the preferred plane-wave DFT code.
• Experience with tight-binding or Wannier-type methods, topological materials, or Berry-curvature-derived properties.
• Experience with high-throughput workflows, materials databases, or machine learning for materials.
• Familiarity with GPU/parallel Python or with modeling disorder and alloys.
• Experience with HSI/MSIs and/or speaking Spanish, Vietnamese, American Sign Language, Chinese (Cantonese, Mandarin, or other variations), Arabic, Tagalog, Farsi, French, or Yoruba.

Responsibilities

• Develop and implement methods for disordered and high-entropy systems in the PAOFLOW framework, including Hamiltonian construction from graph prototypes and validation against full DFT.
• Run and automate high-throughput DFT+U+V (ACBN0/eACBN0) screening on leading HPC systems.
• Compute electronic, optical, anomalous and spin transport, and topological properties, including Berry curvature, anomalous and spin Hall conductivity, spin texture, quantum oscillations, and superconductivity.
• Compare computed properties directly with experimental data.
• Quantify errors and uncertainty in theoretical predictions and design remediation strategies so calculations can guide synthesis decisions.
• Maintain the data repository and feedback workflow with experimental collaborators.
• Publish and present research, release open-source software, and help mentor students.

Benefits

• Benefits are offered; specific benefits are not listed in the posting.

What This Job Offers

• Job Type: Full-time
• Career Level: Senior
• Education Level: Ph.D. or professional degree