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Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
Melissa J. Lucero, Thomas M. Henderson, Gustavo E. Scuseria
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with nar…
Long-range-corrected hybrids including RPA correlation
Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria
We recently demonstrated a connection between the random phase approximation (RPA) and coupled cluster theory [J. Chem. Phys. 129, 231101 (2008)]. Based on this result, we here pro…