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

Krakauer, Henry ; Zhang, Shiwei

关键词: First-principles electronic structure methods;    quantum Monte Carlo;    QMC;    strongly correlated materials;   

DOI  :  10.2172/1063633
RP-ID  :  DOE/ER/46366-3
PID  :  OSTI ID: 1063633

学科分类：凝聚态物理

美国|英语

来源: SciTech Connect

【 摘 要 】

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.