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Title: Nonempirical range-separated hybrid functionals for solids and molecules.

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, non-empirical 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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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review, B: Condensed Matter; Journal Volume: 93; Journal Issue: 23
American Physical Society (APS)
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; National Science Foundation (NSF); Argonne National Laboratory - Argonne Leadership Computing Facility; USDOE Office of Science - National Energy Research Scientific Computing Center (NERSC); Department of Defense - Department of the Navy; Department of Defense - Department of the Air Force
Country of Publication:
United States
Density functional theory, Materials science, electronic structure