Materials Science

Research into the nature of materials promises to revolutionize many areas of modern life, from power generation and transmission to transportation to the production of faster, smaller, more versatile computers and storage devices. Materials science is an interdisciplinary field that incorporates chemistry, physics, and engineering both to provide a deeper understanding of existing materials and to allow for the design of new materials with predetermined properties. Computational scientists are using the supercomputers at the Oak Ridge Leadership Computing Facility to study the nature of materials at the smallest possible scale.


Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

Principal Investigator: Dario Alfe, University College London

70,000,000 hours


Scalable First Principles Calculations for Materials at Finite Temperature

Principal Investigator: Markus Eisenbach, Oak Ridge National Laboratory

150,000,000 hours


Predictive and Insightful Calculations of Energy Materials

Principal Investigator: Paul Kent, Oak Ridge National Laboratory

50,000,000 hours


QMC Simulations DataBase for Predictive Modeling and Theory

Principal Investigator: Jeongnim Kim, Oak Ridge National Laboratory

100,000,000 hours


Safety in Numbers: Discovery of New Solid Li-Ion Electrolytes

Principal Investigator: Boris Kozinsky, Bosch in the USA
60,000,000 hours


Innovative Simulations of High-Temperature Superconductors

Principal Investigator: Thomas Maier, Oak Ridge National Laboratory

60,000,000 hours


Quantum Monte Carlo Simulations of Hydrogen and Water Ice

Principal Investigator: Richard Needs, University of Cambridge

55,000,000 hours


Ab Initio Simulations of Carrier Transports in Organic and Inorganic Nanosystems

Principal Investigator: Lin-Wang Wang, Lawrence Berkeley National Laboratory

25,000,000 hours

Materials Science Projects