Center for Predictive Simulation of Functional Materials


Our research is focused on the development, application, validation, and dissemination of parameter-free methods and open-source codes to predict and explain the properties of functional materials for energy applications. The specific materials we are investigating are based primarily on transition metal oxides—including perovskite and layered structures—which possess a wide spectrum of properties, including magnetism, charge ordering, metal-insulator transitions, large band-gap variation, Mott behavior, colossal magneto-resistance, ferroelectricity, multiferroicity, and ionic conductivity. Our partner institutions include Oak Ridge (lead institution), LLNL, Sandia, Argonne, University of California, Berkeley, and North Carolina State University.

Research Team

World-leading team of quantum Monte Carlo experts to develop the next-generation software platform


  • Jeongnim Kim (lead-PI)
  • Paul Kent
  • Fernando Reboredo
  • Scott Klasky


  • Jeff Greeley (PI)
  • Nicholas Romero


  • Miguel Morales (PI)
  • Randy Hood
  • Jonathan Dubois


  • Luke Shulenburger (PI)
  • Peter Feibelman
  • Thomas Mattson

University of Illinois at Urbana-Champaign

  • David M. Ceperley (PI)
  • Lucas Wagner

Research Focus at LLNL

  • High pressure systems
    • Phase transitions
    • Equation of state properties
  • QMC-based first principles simulations
    • Coupled Electron-Ion Monte Carlo
  • Defects in transition metals and semiconductors
  • Development of pseudo-potential database for QMC

Miguel Morales

Prinicipal Investigator on Network for the Center for Predictive Simulation of Functional Materials

moralessilva2 [at]