Mission
The mission of this DOE Computational Materials Science Project is to advance the basic mesoscale science of Quantum and Functional Materials and to accelerate their insertion into devices.
Goals & Objectives
The central goal of this computational materials science project with experimental validation is to further theory, algorithms, exascale computation, and software development in the area of mesoscale quantum and functional materials. The main objectives of the proposed program are to (1) Explore and understand the thermodynamic stability of mesoscale structures and their responses to external thermal, mechanical, electric, and magnetic stimuli, (2) Develop mesoscale computational models and innovative numerical algorithms to expand these algorithms towards exascale computations, and (3) Implement these ideas into a corresponding software for understanding, discovering and manipulating emergent mesoscale architectures and phenomena in quantum and functional materials, and (4) Experimentally validate and refine the theory and computational tools using atom-resolution materials synthesis in tandem with cutting-edge quantum characterization methods. A key outcome of the proposed project is an experimentally validated software package, Q-POP (Quantum Phase-Field Open-Source Package), for understanding and predicting the mesoscale structure evolution of quantum and functional materials.