Postdoc: Data-Driven Atomistic Materials for Energy

Lawrence Livermore National Laboratory; Livermore (CA); On-site; USD 111,000 - 135,000; 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, based in Livermore, CA. The appointment is two years with potential extension.

You will work with a multidisciplinary team to perform electronic structure calculations, MD simulations, and develop ML-informed interatomic potentials; publish results and present at DOE and LLNL forums.

Qualifications

• Ph.D. degree completed or anticipated within five years of hire date.
• Experience in density functional theory for simulating complex materials.
• Experience performing large-scale molecular dynamics simulations on HPC.
• Experience with ML-based approaches or related methods in energy materials.
• Strong written and verbal communication; capable of publishing results.

Responsibilities

• Perform electronic structure theory-based simulations of complex materials.
• Conduct thermodynamic and kinetic analyses of reactions and phase transitions at surfaces and interfaces.
• Run non-equilibrium MD and first-principles calculations under applied stimuli.
• Develop structure–property relationships using statistical, analytical, and ML methods.
• Develop ML interatomic potentials and surrogate models with physics-informed descriptors.
• Collaborate with a multidisciplinary team and document results for publications and conferences.
• Demonstrate increasing technical independence and communicate findings clearly.

Skills

Electronic structure theory

Molecular dynamics

Machine learning

Statistical analysis

Communication skills

Education

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

Tools

Density functional theory

High-performance computing

Job description

Lawrence Livermore National Laboratory (LLNL) invites applications for a Postdoctoral Researcher in atomistic and data-driven modeling of materials for energy applications, based in Livermore, CA. The appointment is two years with potential extension.

You will work with a multidisciplinary team to perform electronic structure calculations, MD simulations, and develop ML-informed interatomic potentials; publish results and present at DOE and LLNL forums.