Postdoc: Data-Driven Materials for Energy

LLNL; Livermore (CA); On-site; USD 110,000 - 135,000; Full time

Benefits offered by this job

Flexible schedules

Job summary

Lawrence Livermore National Laboratory (LLNL) invites applications for multiple Postdoctoral Researchers to advance atomistic and data-driven modeling of materials for energy applications. You will work in the Quantum Simulations Group, collaborating with interdisciplinary teams on DOE-sponsored projects and internal LDRD programs.

A two-year appointment with potential extension to three years is available.

Qualifications

• PhD completed or anticipated by hire date in Materials Science, Chemistry, Physics, Mechanical Engineering or related field.
• Experience applying density functional theory or advanced electronic structure theory to complex materials.
• Experience performing large-scale molecular dynamics simulations on high-performance computing systems.
• Experience with ML-based approaches, surrogate modeling, or related data-driven methods.
• Strong communication and ability to publish and present results.

Responsibilities

• Perform electronic structure theory-based simulations of oxides and multi-element systems.
• Conduct thermodynamic and kinetic analyses of reactions and phase transitions at surfaces/interfaces.
• Carry out non-equilibrium MD simulations and first-principles calculations under external stimuli.
• Derive structure–composition–property relationships using statistical, analytical, and ML methods.
• Develop ML interatomic potentials and surrogate models using physics-informed descriptors.
• Plan, design, and execute research activities with senior scientists and cross‑disciplinary teams.
• Communicate results via peer‑reviewed publications and DOE/technical conferences.

Skills

Density functional theory

Molecular dynamics simulations

Machine learning

Statistical analysis

Kinetic Monte Carlo

Descriptor or surrogate model

Education

Ph.D. completed or anticipated by hire date

Field: Materials Science, Chemistry, Physics, Mechanical Engineering or related

Job description

Lawrence Livermore National Laboratory (LLNL) invites applications for multiple Postdoctoral Researchers to advance atomistic and data-driven modeling of materials for energy applications. You will work in the Quantum Simulations Group, collaborating with interdisciplinary teams on DOE-sponsored projects and internal LDRD programs.

A two-year appointment with potential extension to three years is available.