Apply on Employer Site

Argonne National Laboratory · 14 hours ago

Postdoctoral Appointee – ML-Accelerated Electronic Structure Modeling of 2D Materials (CNM)

Lemont, IL

Full-time

Onsite

New Grad, Entry Level

$71K/yr - $118K/yr

0+ years exp

Argonne National Laboratory is seeking a Postdoctoral Appointee focused on ML-accelerated electronic structure modeling of 2D materials. The role involves developing machine-learning surrogates for electronic structure, performing large-scale simulations, and collaborating with experimental teams to advance materials research.

EnergySecuritySocial Impact

Culture & Values

No H1B

Security Clearance Required

U.S. Citizen Only

Responsibilities

Develop and validate ML surrogate models for electronic structure and electrostatic potential in 2D materials

Perform large-scale materials simulations (e.g., DFT, tight-binding, continuum models) to generate training and validation datasets

Integrate surrogate models into workflows to predict bias-driven structural and electronic evolution

Design and execute high-throughput calculations; build and manage curated materials databases

Collaborate closely with experimental teams to inform model development and interpret results

Contribute to software development, documentation, and reproducible workflows

Disseminate findings through publications, presentations, and collaborative reports

Qualification

Electronic structure theoryMachine learning surrogatesLarge-scale materials simulationsTwo-dimensional materials modelingDatabase developmentProgramming skillsSoftware developmentHigh-throughput calculationsWorkflow automationCollaborative skillsCommunication skills

Required

Recent or soon-to-be-completed PhD (within the last 0-5 years) in field of physics, chemistry, materials science, electrical engineering, or a related field

Demonstrated expertise in electronic structure theory

Experience with large-scale materials simulations

Experience developing and applying machine-learning surrogates for atomistic simulations

Excellent verbal and written communication skills

Strong collaborative skills and the ability to work effectively across divisions, laboratories, universities, and industry

Ability to model Argonne's core values of impact, safety, respect, integrity, and teamwork