Postdoc: Data-Driven Atomistic Modeling for Energy

LLNL; Livermore (CA); On-site; USD 111,000 - 135,000; Full time

Benefits offered by this job

Flexible schedules

On-site work environment

Job summary

Lawrence Livermore National Laboratory (LLNL) in Livermore, CA, seeks a Postdoctoral Researcher to advance atomistic and data-driven modeling of materials for energy applications. You will work on electronic structure theory, molecular dynamics, and machine-learning interatomic potentials within a multidisciplinary team.

Focus areas include reactivity, transport, phase evolution, and degradation at interfaces, with applications to DOE programs.

Qualifications

• PhD completed or anticipated within five years in materials science, chemistry, physics, or related field.
• Experience applying density functional theory or advanced electronic structure methods to complex materials.
• Experience running large-scale molecular dynamics on HPC systems.
• Experience with ML-based approaches, surrogate models, or phase-field/Monte Carlo methods for energy materials.
• Strong communication and ability to publish results in peer-reviewed venues.

Responsibilities

• Perform electronic structure theory-based simulations of oxides and multi-element systems.
• Do thermodynamic and kinetic analyses of reactions and phase transitions at surfaces/interfaces.
• Conduct non-equilibrium MD and first-principles calculations for material response.
• Derive structure–composition–property relationships using statistical and ML methods.
• Develop ML interatomic potentials and surrogate models with physics-informed descriptors.
• Plan, design, and execute research with senior scientists; publish results and present at meetings.

Skills

Density functional theory

Molecular dynamics

Machine learning

Statistical analysis

High-performance computing

Team collaboration

Education

PhD in Materials Science

Tools

DFT software

HPC environments

Multiscale modeling tools

Job description

Lawrence Livermore National Laboratory (LLNL) in Livermore, CA, seeks a Postdoctoral Researcher to advance atomistic and data-driven modeling of materials for energy applications. You will work on electronic structure theory, molecular dynamics, and machine-learning interatomic potentials within a multidisciplinary team.

Focus areas include reactivity, transport, phase evolution, and degradation at interfaces, with applications to DOE programs.