Journal
PHYSICAL REVIEW B
Volume 93, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.235106
Keywords
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Funding
- NSF under the NSF center [NSF-CHE-1305124]
- Department of Energy [DE-FG02-06ER46262]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-FG02-06ER46262] Funding Source: U.S. Department of Energy (DOE)
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Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short-and long-range components are matched using system-dependent, nonempirical parameters. We show that RS-DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Furthermore we show that these functionals may be generalized to finite systems.
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