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Correlated Materials Design: Prospects and Challenges
  • Chuck-Hou Yee,
  • Gabriel Kotliar
Chuck-Hou Yee
Rutgers University
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Gabriel Kotliar
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Abstract

The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the physics of correlations, and propose strategies to capture their effects at each stage of the materials design workflow. We illustrate the workflow via examples in several materials classes, encompassing superconductors, charge ordering and Mott insulators, highlighting the interplay between theory and experiment and with a view towards finding new materials.