Yang Zhang (Department of Physics, Massachusetts Institute of Technology)
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Two-dimensional moiré materials provide a fertile ground for creating novel electronic phases with unprecedented control. Despite intensive efforts, a systematic theoretical study is hindered by the difficulty of treating strong electron interaction in a periodic system with about 10,000 atoms per unit cell. We introduce the moiré quantum chemistry to map long-period transition metal dichalcogenide moiré superlattice onto diatomic crystals with cations and anions and develop the density-functional-theory (DFT) based method for tackling correlated moiré states. Unlike all-electron DFT, the moiré DFT targets directly at low-energy interacting electrons responsible for many-body physics on tens of nanometer length scales much larger than atomic spacing.