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Computational Research Team: Mott Transition in MnO,
Multielectron Magnetic Moments, and Dynamic Effects in Correlated Materials

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.

Project Coordinators/Lead CRT Principal Investigators:
Warren E. Pickett, University of California, Davis
Richard T. Scalettar, University of California, Davis

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 Experimental Group Partners:
Peter Abbamonte, Univ. of Illinois, Urbana-Champaign
Pengcheng Dai, Oak Ridge National Laboratory
H. Ding, Boston College
John Hill, Brookhaven National Laboratory
Peter Johnson, Brookhaven National Laboratory
C. C. Kao, National Synchrotron Light Source
Alessandra Lanzara, Univeristy of California Berkeley
Ben Larson, Oak Ridge National Laboratory
Michael Manley, Lawrence Livermore National Laboratory
Steve Nagler, Oak Ridge National Laboratory
George Sawatzky, University of British Columbia
Choong-Shik Yoo, Washington State University