GENERAL MISSION:
There are classes of materials that are important to DOE and to the
science and technology community in general, generically referred to as
strongly correlated electron systems (SCES), which have proven very
difficult to understand and to simulate in a material-specific manner.
These range from actinides, which are central to the DOE mission, to
transition metal oxides, which include the most promising components of
new spin electronics applications
as well as the high temperature superconductors, to
intermetallic compounds whose heavy fermion characteristics and quantum
critical behavior has given rise to some of the most active areas in
condensed matter theory. After decades of study from a variety of often
quite approximate viewpoints, a material-specific, predictive capability
for certain classes of these correlated electron systems is being
achieved. This accomplishment has been based on (1) new theoretical
innovations, (2) coupling of experts in many-body theory with electronic
structure practitioners, (3) development of novel computational
algorithms to solve the resulting equations, and (4) feedback from
increasingly detailed experimental studies. These new capabilities are
arising at a time when there are extensive and novel experimental probes
to provide data for a
theory-computation-experiment feedback loop
that enables rapid progress, and also when extended
computational power is available for solving the resulting numerical
problem.
The objective of the proposed cooperative research team is to assemble
the required expertise into a coherent team and focus on the application
of these new methodologies to the specific issue of Mott transitions,
multi-electron magnetic moments, and dynamical properties correlated
materials. The goals are (i) to provide specific, detailed
understanding of the complex correlation effects in strongly correlated
systems, with specific emphasis on our compound of choice -- MnO --
through
the application and further development of formal methods and numerical
algorithms, and (ii) to make available efficient and accurate computer
codes to materials modelers which can then be used more widely for
strongly correlated systems. Success in this undertaking will have
clear impact by moving the community toward the longer term goal of
opening up the entire periodic table to materials simulations with
predictive capability.
2008 Team Highlight !!
2009 Team Highlight !!
2010 Team Highlight One!!
2010 Team Highlight Two!!
Our 2008 Highlight in the News
Our CRT's Publications
Additional Lead CRT Principal Investigators:
Adolfo Eguiluz,
Univ. of Tennessee and Oak Ridge Nat. Lab.
Mark Jarrell, University of Cincinnati
Henry Krakauer, College of William and Mary
Wei Ku, Brookhaven National Laboratory
Sergej Savrasov, University of California Davis
Cyrus Umrigar, Cornell University
Shiwei Zhang, College of William and Mary
CRT Associates (university):
Richard Hennig, Cornell University
Richard M. Martin, Univ. of Illinois, Urbana-Champaign
Steven White, University of California Irvine
John Wilkins, Ohio State University
CRT Associates (laboratory):
Jim Gubernatis, Los Alamos National Laboratory
Michelle Johannes, Naval Research Laboratory
Thomas Schulthess, Oak Ridge National Laboratory
CRT Associates (foreign):
Deepa Kasinathan, IFW Dresden
Klaus Koepernik, IFW Dresden
Jan Kunes, University of Augsburg