This team is confronting one of the grand challenges of materials science and condensed matter physics: the development of truly predictive and reliable quantum-mechanics-based methods in order to understand novel materials and to help design and optimize materials properties for technological deployment. The lack of sufficiently accurate or reliable methods significantly hinders progress in many areas of energy related materials.
The team proposes applications and further development of the first-principles many-body quantum Monte Carlo (QMC) methods which all already able to provide the required increase in predictive power over established methods for many materials. Furthermore, the methods are expected to be systematically convergable in the future, thus providing a key missing capability for materials modeling. Due to the emergence of petascale computing, QMC methods are increasingly able to study materials of significant electronic and structural complexity. They have seen a remarkable increase in use owing to their high scalability, and the utility of benchmark-quality data provided.
This project addresses questions of the electronic structure and properties for two key classes of materials of strategic interest to DOE: correlated transitions metals and metal oxides that are foundational to many applications in energy storage and conversion as well as layered nanomaterials, including magnetic materials with applications in electronics and spintronics.
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