Postdoctoral Researcher: Data-Driven Materials for Energy

Lawrence Livermore National Laboratory; Livermore (CA); On-site; USD 105,000 - 142,000; Full time

Job summary

Lawrence Livermore National Laboratory (LLNL) invites applications for a Postdoctoral Researcher in atomistic and data-driven modeling of materials for energy applications. The role focuses on electronic structure, thermodynamics, and ML-driven materials discovery within the Quantum Simulations Group in the Materials for Emerging Applications and Extreme Conditions section.

This on-site position requires full-time presence.

Qualifications

• Ph.D. degree completed or anticipated by hire date in relevant field.
• Experience applying density functional theory or advanced electronic structure to complex materials.
• Experience performing large-scale molecular dynamics simulations on HPC environments.
• Experience with ML-based approaches, cluster expansion, kinetic Monte Carlo, phase-field, or surrogate model development relevant to energy applications.
• Ability to work independently, analyze results, and communicate findings through publications and presentations.

Responsibilities

• Perform electronic structure theory-based simulations of complex materials (oxides and multi-element systems).
• Perform thermodynamic and kinetic analyses of chemical reactions and phase transitions at surfaces and interfaces.
• Perform non-equilibrium molecular dynamics simulations and first-principles calculations to study materials under external stimuli.
• Derive structure–composition–property relationships using statistical, analytical, and ML-based methodologies.
• Develop ML interatomic potentials and surrogate models based on physics-informed descriptors.
• Collaborate with computational and experimental scientists; document research and present results internally and at conferences.

Skills

Density functional theory

Molecular dynamics simulations

Machine learning / surrogate modeling

Statistical analysis

Interdisciplinary collaboration

Education

Ph.D. degree in Materials Science, Chemistry, Physics, Mechanical Engineering or related field

Tools

High-performance computing (HPC)

Machine-learning frameworks

Job description

Lawrence Livermore National Laboratory (LLNL) invites applications for a Postdoctoral Researcher in atomistic and data-driven modeling of materials for energy applications. The role focuses on electronic structure, thermodynamics, and ML-driven materials discovery within the Quantum Simulations Group in the Materials for Emerging Applications and Extreme Conditions section.

This on-site position requires full-time presence.