Reliable and controlled simulations of correlated electron materials remain one of the most challenging frontiers of contemporary condensed matter physics. If the behavior and functionalities of correlated systems could be predicted accurately, the “materials by design” concept could be extended to this most fascinating and technologically important class of materials. This would accelerate the search for superconductors with higher transition temperatures, critical rare earth magnet replacements, thermoelectrics with increased efficiency and multiferroics with optimized functionality, and thus have large-scale economic impacts.
This multi-year project will extend the understanding of superconductivity in iron-based materials, a key class of correlated systems important for the development of new energy related technologies. Large-scale dynamic cluster quantum Monte Carlo simulations of multi orbital Hubbard models will be used to investigate the nature of the pairing mechanism that gives rise to superconductivity in iron-based materials, explore spin, orbital, and nematic fluctuations in these systems, and study the unusually high transition temperature of monolayer iron-selenide superconductors.
Using its state-of-the-art DCA++ code along with several new algorithmic advances, the team will be able to take full advantage of petascale computation to address this frontier problem. Moreover, this project will demonstrate a significant advance in the general ability to simulate the physics of correlated electron systems and thus open new avenues in extending the materials-by-design concept to this most fascinating and technologically important class of materials.
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