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This content will become publicly available on October 4, 2016

Title: Generalization of dielectric-dependent hybrid functionals to finite systems

The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of dielectric-dependent hybrid functionals to finite systems where the definition of the mixing fraction of exact and semilocal exchange is physically motivated, nonempirical, and system dependent. The proposed functional yields ionization potentials, and fundamental and optical gaps of many, diverse molecular systems in excellent agreement with experiments, including organic and inorganic molecules and semiconducting nanocrystals. As a result, we further demonstrate that this hybrid functional gives the correct alignment between energy levels of the exemplary TTF-TCNQ donor-acceptor system.
Authors:
 [1] ;  [2] ;  [2] ;  [2]
  1. Univ. of Chicago, Chicago, IL (United States)
  2. Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
OSTI Identifier:
1328479
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231; AC52-06NA25396
Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS