Today, the design of functional materials is greatly hindered by the limited predictive power of established quantum mechanics-based approaches. The strong coupling between charge, spin, orbital, and lattice degrees of freedom that results in desired functionalities also challenges established modeling approaches. For example, functionals for density functional theory calculations are used empirically in practice, while existing quantum many-body approaches do not offer the capabilities, accuracy, and general applicability that is desired.
This project will support the proposed BES Computational Materials Sciences Center for Predictive Simulation of Functional Materials. Kent’s team will take advantage of recent developments in parameter free Quantum Monte Carlo (QMC) methods and use the open source QMCPACK code. The team will initially demonstrate and validate new QMC methods and algorithms that significantly improve on the state of the art. They propose calculation on functional materials which possess a wide spectrum of properties. The transition metal oxide materials they will investigate are of great interest to new electronics, energy conversion and transmission technologies. They have selected established benchmark materials as well as new materials systems where the predictions will be validated by new experimental works and characterization. This will provide a stringent and timely validation of the newly developed methods as well as provide a rich area for identifying new functionalities for energy-related technologies.
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