At Berkeley Lab we harness the power of supercomputing, information technology, and state-of-the-art computational theories to discover and optimize novel materials with pre-selected properties.  By accurate simulation of electrodes, electrolytes and their interfaces, we can deduce their working principles and design better alternatives. These efforts are validated by direct simulation of experimental observables.

In particular, simulation and interpretation of X-ray (NEXAFS/XANES, XPS, etc.) and electron (EELS) spectroscopy is accessible as a capability
of the Molecular Foundry through its biannual User Proposal cycle.




  • DFT and MD simulations of battery materials  
  • Electrolyte design from first principles  
  • Multiscale modeling to design new materials. 
  • Direct numerical simulations of battery electrodes
  • Measurement and estimation of model parameters (e.g., thermodynamic, kinetic, and transport properties)
  • Facilities for materials discovery: The Materials Project


  • Understanding performance limitations in battery electrodes
  • Designing batteries for specific applications
  • Simulating EV, PHEV, and HEV applications
  • State of Charge estimation
  • Modeling life limitations, including chemical and mechanical degradation
  • Simulation of intercalative materials, metal anodes, and dissolution/precipitation systems

Berkeley Lab Principal Investigators