Oak Ridge Leadership Computing Facility

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.

Materials Science Projects

Magnetic Structure and Thermodynamics of Low Dimensional Magnetic Structures

Principal Investigator: Markus Eisenbach, Oak Ridge National Laboratory
Jaguar: 46,000,000 hours

This project explores the energy landscape of low dimensional magnetic structures (LDMS) that are free standing, adsorbed on surfaces, and …

Petascale Modeling of Nano-Electronic Devices

Principal Investigator: Gerhard Klimeck, Purdue University
Jaguar: 14,000,000 hours

With the advent of nanoscale fabrication, a new generation of nanoelectronic devices is expected to produce enormous advances not only …

Quantum Monte Carlo Simulations of Light Elements at High Pressures

Principal Investigator: David Ceperley, University of Illinois at Urbana-Champaign
Jaguar: 28,000,000 hours

This project will apply first-principles simulation methods based on quantum Monte Carlo and density functional theory to elucidate the equilibrium …

Towards the Phase Diagram of Water and Ice with Quantum Monte Carlo

Principal Investigator: Dario Alfe, University College London
Jaguar: 23,000,000 hours

Water is one of the most important substances on Earth, being crucial in fields ranging from biology to the Earth …

Quantum Monte Carlo for Materials Design

Principal Investigator: Tim Mueller, Massachusetts Institute of Technology
Jaguar: 19,000,000 hours

Computational research has become an integral part of the materials design and development process. It is now possible to calculate …

Quantum Monte Carlo Simulation of Models of Condensed Matter

Principal Investigator: Richard Needs, University of Cambridge
Jaguar: 14,000,000 hours

Modeling the charge carriers in metals and semiconductors will help in understanding electronic devices. We will use the most accurate …

Electronic Structure Calculations of Nano Solar Cells

Principal Investigator: Lin-Wang Wang, Lawrence Berkeley National Laboratory
Jaguar: 10,000,000 hours

Currently, nano solar cells made of inorganic systems suffer from low efficiency, in the range of 1–3 percent. In order …