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

About Us - Values Overview

Department Summary

The Department of Physics at the University of North Texas offers bachelor's, master's, and doctoral degrees. Faculty and students address scientific challenges in astrophysics, solid-state physics, photonics, atomic and molecular physics, and various other areas. Additional information can be found at: https://physics.unt.edu/.

UNT has a highly diverse campus with a wide range of languages spoken in addition to English. We welcome candidates who have experience with HSI/MSIs and/or who speak Spanish, Vietnamese, American Sign Language, Chinese (Cantonese, Mandarin and other variations), Arabic, Tagalog, Farsi, French, or/and Yoruba.

Position Overview

We seek a postdoctoral researcher for an NSF-funded Designing Materials to Revolutionize and Engineer our Future (DMREF) collaboration. The project builds a closed theory–experiment loop for the discovery of correlated high-entropy materials and their quantum properties: high-throughput computation proposes candidate systems, experimental partners synthesize and characterize them, and the results drive more accurate calculations and a wider range of computed properties. Data will flow through a shared repository, updated in real time and released publicly at the end of the project (with the goal of integration into databases such as AFLOW).

The postdoc will extend PAOFLOW, our software suite to build tight-binding Hamiltonians from projections of DFT wavefunctions on atomic orbitals and compute a plethora of properties, among which: Berry-curvature properties, transport, optical response, and topological invariants. A central goal is to move beyond ideal crystals to realistic, compositionally disordered materials. We will do this by assembling large supercell Hamiltonians from small “graph prototype” cells in the local-orbital basis, which extends the reach of ab initio accuracy to nm–μm length scales.

Minimum Qualifications

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

Preferred Qualifications

• 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

Job Duties

• 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 (Berry curvature, anomalous/spin Hall conductivity, spin texture, quantum oscillations, superconductivity, etc.), and compare them directly with experimental data. 
• Quantify errors and uncertainty in theoretical predictions and design remediation strategies, so that calculations can guide synthesis decisions. 
• Maintain the data repository and feedback workflow with experimental collaborators; publish, present, release open-source software, and help mentor students.

Physical Requirements

Communicating with others to exchange information.

Environmental Hazards

No adverse environmental conditions expected.

Work Schedule

Varies based upon assignment

Driving University Vehicle

No

Security Sensitive

This is a Security Sensitive Position.

Special Instructions

The appointment is for one year. The start date is flexible and salary is competitive, with benefits.

Upload a cover letter, CV with publication list, a brief statement of research interests (max. two pages), and contact information for three references.

Benefits

For information regarding our Benefits, click here.

EEO Statement

The University of North Texas System is firmly committed to equal opportunity and does not permit –and takes actions to prevent – discrimination, harassment (including sexual violence, domestic violence, dating violence and stalking), and retaliation on the basis of race, color, religion, national origin, sex, age, disability, genetic information, or veteran status in its application, employment practices, and facilities; nor permits race, color, national origin, religion, age, disability, veteran status, or sex discrimination and harassment in its admissions processes, and educational programs and activities. UNT System Administration promptly investigates complaints of discrimination, harassment, and related retaliation and takes remedial action when appropriate. System Administration also takes actions to prevent retaliation against individuals who oppose any form of harassment or discriminatory practice, file a charge or report, or testify, assist, or participate in a related investigation or proceeding.