Open AccessPredictive Capability for Strongly Correlated Systems: Mott Transition in MnO, Multielectron Magnetic Moments, and Dynamics Effects in Correlated Materials
Author(s) -
Henry Krakauer,
Shiwei Zhang
Publication year - 2013
Language(s) - English
Resource type - Reports
DOI - 10.2172/1063633
Subject(s) - mott transition , strongly correlated material , electron , quantum monte carlo , condensed matter physics , intermetallic , statistical physics , physics , superconductivity , spin (aerodynamics) , excited state , monte carlo method , materials science , quantum mechanics , hubbard model , thermodynamics , mathematics , statistics , alloy , composite material
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