Predictive Capability for Strongly Correlated Systems: Mott Transition in MnO, Multielectron Magnetic Moments, and Dynamics Effects in Correlated Materials

Technical Report · Thu Feb 21 04:00:00 EST 2013

DOI:https://doi.org/10.2172/1063633· OSTI ID:1063633

Krakauer, Henry ^[1]; Zhang, Shiwei ^[2]

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1. College of William and Mary, Williamsburg, VA (United States); College of William & Mary
2. College of William and Mary, Williamsburg, VA (United States)

There are classes of materials that are important to DOE and to the science and technology community, 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. The objective of the CMSN cooperative research team was to focus on the application of these new methodologies to the specific issue of Mott transitions, multi-electron magnetic moments, and dynamical properties correlated materials. Working towards this goal, the W&M team extended its first-principles phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately calculate structural phase transitions and excited states.

• Research Organization: College of William and Mary, Williamsburg, VA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: FG02-07ER46366
• OSTI ID: 1063633
• Report Number(s): DOE/ER--46366-3
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
First-Principles Electronic Structure Methods
QMC
Quantum Monte Carlo
Strongly Correlated Materials