Materials Science
Materials Science Projects
Magnetic Structure and Thermodynamics of Low Dimensional Magnetic Structures
Principal Investigator: Markus Eisenbach, Oak Ridge National LaboratoryJaguar: 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 UniversityJaguar: 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-ChampaignJaguar: 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 LondonJaguar: 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 TechnologyJaguar: 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 CambridgeJaguar: 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 LaboratoryJaguar: 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 …






