This research area supports theoretical condensed matter physics with emphasis on the theory, modeling, and simulation of electronic correlations. A major thrust is nanoscale science, where links between the electronic, optical, mechanical, and magnetic properties of nanostructures and their size, shape, topology, and composition are poorly understood. Other major research areas include strongly correlated electron systems, quantum transport, superconductivity, magnetism, and optics. Development of theory targeted at aiding experimental technique design and interpretation of experimental results is also emphasized. This research area supports the Computational Materials and Chemical Sciences Network
(CMCSN), which forms collaborating teams from diverse disciplines to address the increasing complexity in theory and computation relevant to Basic Energy Sciences research. The research area also supports large-scale computation to perform complex calculations dictated by fundamental theory or to perform complex system simulations with joint funding from the Advanced Scientific Computing Research program. Capital equipment funding will be provided for items such as computer workstations and clusters.
This research area provides the fundamental knowledge for predicting the reliability and lifetime of energy use and conversion approaches and develops opportunities for next generation energy technology. Specific examples include inverse design of compound semiconductors for unprecedented solar photovoltaic conversion efficiency, solid-state approaches to improving capacity and kinetics of hydrogen storage, and ion transport mechanisms for fuel cell applications.
FY 2012 Expression of Interest
(Opportunity now closed – link provided for reference only) Research Leading to Predictive Theory and Modeling for Materials and Chemical Sciences; mandatory pre-applications are due by March 1, 2012; encouraged projects are eligible to submit full proposals by May 10, 2012
FY 2012 New Funding Opportunity
(Opportunity now closed – link provided for reference only) SciDAC Partnerships in Computational Materials and Chemical Sciences. Mandatory Pre-Applications due December 9, 2011.
FY 2011 New Funding Opportunity
(Opportunity now closed - link provided for reference only) for Computational Materials and Chemical Sciences Network (CMCSN) Program. (Mandatory preliminary three-page proposals were due by October 1, 2010.)
To obtain more information about this research area, please see our Core Research Area
descriptions and the proceedings of our Principal Investigators'Meetings.
To better understand how this research area fits within the Department of Energy's Office of Science, please refer to the Basic Energy Science's organization chart (46KB)
and budget request
For more information about this research area, please contact Dr. James W. Davenport
or Dr. Matthias Graf