Predictive Capability for Strongly Correlated Systems: Mott Transition in MnO, Multielectron Magnetic Moments, and Dynamics Effects in Correlated Materials
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 & Mary
- 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
Similar Records
Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo
Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics