91°µÍø

Our overarching goal is to understand, predict, and design the electronic properties of correlated and topological 2D layered materials and interfaces, and the impact of defects and dopants, using high-performance computing (HPC)-enabled many-body ab-initio approaches.

Our overarching goal is the quantitative understanding of the many-body states generated in models for quantum materials with simultaneously active spin, charge, and orbital degrees of freedom, including electronic Hubbard repulsion, as well as Hund and spin-orbit couplings.

The overarching goal of this program is to establish a fundamental understanding of atomistic mechanisms that control the structural and dynamic properties of liquids and glasses through a combination of tightly coupled experiment, simulation, and theory.

The overarching goal of this project is to achieve a fundamental understanding of how anisotropy, competing interactions, frustration, and disorder are intertwined and can be tuned to produce and control collective quantum and topological
states of matter.

The overarching goal of this project is to understand how hybridization between atomic vibrations and spin excitations control transport and functionalities in energy materials.

The overarching goal of this project is to establish a comprehensive understanding of fundamental chemistry principles, with a focus on tailoring the chemical composition, functionality, and architecture of electrodes and electrolytes.

The overarching goal of this project is to identify and understand the dynamic pathways and interactions involved in the assembly of functional quantum nanostructures, focusing on atomically thin 2D quantum materials that are crucial to DOE’s energy mission.

Development, validation, and distribution of external-parameter-free methods and open source codes to predict and understand the properties of functional materials, emphasizing those with strong electronic correlations, van der Waals and spin-orbit interactions.

The overarching goal of this project is to understand the formation, behavior, and enhancement of atomic defects that can host stable and addressable quantum states.

The overarching goal of this project is to unravel the fundamental principles for precision deconstruction of step-growth polymers using tailored ionic liquids and upcycling to novel polymers with circularity.