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cond-mat.str-el2023
Electron correlation in 2D periodic systems
Oinam Romesh Meitei, Troy Van Voorhis
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electr…
cond-mat.str-el2023
Periodic Bootstrap Embedding
Oinam Romesh Meitei, Troy Van Voorhis
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat…
cond-mat.str-el2021
Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules
Oinam Romesh Meitei, Nicholas J. Mayhall
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-…