Computational Materials Scientist
Core
Combining physics-based simulation (DFT, MD, quantum modeling) with AI-assisted material prediction to generate high-quality training data and accelerate materials discovery for electrochemical energy materials.
Role type
Computational Materials Scientist (AI-enhanced)
Builds
AI-enhanced, high-energy-density and high-power-density Li-Metal and Li-ion batteries
Domain
Energy storage / Battery technology / AI for science
Deliverable
production ML models
Required skills
DFT (Density Functional Theory), MD (Molecular Dynamics), QM (Quantum Mechanics), ML-enhanced force fields, multi-scale simulation, atomistic modeling, electrochemical energy materials expertise
Technologies
DFT, MD, QM, ML
Responsibilities
Conduct and oversee DFT, MD, and QM simulations of battery components (electrolytes, coatings, electrodes); Develop and refine ML-enhanced force fields and surrogate models to accelerate simulation time scales; Apply expertise in atomistic simulation and quantum modeling to solve key challenges in electrochemical energy materials