Atomistic Transport Researcher

Posting Summary
Job Title Atomistic Transport Researcher Division Research & Economic Development Department NIST PREP Job Effective Date 12/01/2026 Job End Date 12/31/2027 Work Status Full Time Position Category Contractual FLSA Exempt Annual Salary Pays $41.35 / hour Percentage Amount Fund Source Federal/Grant Requisition Reason New Job Duties

• Develop a comprehensive workflow to conduct high-throughput NEGF calculations to obtain conductance, I-V characteristics, and transmission spectra for several semiconductor interfaces (semiconductor/metal, semiconductor/amorphous dielectric, semiconductor/semiconductor).
• Apply NEGF workflow to study ideal and defective systems, focusing on experimentally relevant defects (i.e., traps that impact device performance).
• Run simulations using atomistic (electronic structure and transport) software such as VASP, Quantum Espresso, GPAW, DFTB+, SIESTA/Tran Siesta, QuantumATK, or similar codes, and perform data analysis, to investigate relevant material properties
• Work closely on industry-relevant problems, driven by external stakeholders
• Work alongside experimentalists conducting electrical measurements of semiconductor devices for validation
• Work alongside other members of the modeling team to bridge the atomistic scale with device scale
• Use NEGF in conjunction with machine learning techniques such as machine learning force fields and machine learning Hamiltonians to study electronic transport phenomena at a larger scale
• Package and disseminate software/workflows and data for use by the broader semiconductor research community

• A Doctorate in Materials Science and Engineering, Physics or a related field from an accredited college or university.

• 4 years of relevant experience.
• Experience with DFT and atomistic transport software: VASP, Quantum Espresso, GPAW, DFTB+, SIESTA/Tran Siesta, QuantumATK.