期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 3, 页码 443-454出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b812838c
关键词
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资金
- National Science Foundation [CHE-0807194]
- Department of Energy [DE-FG0204ER15523]
- ARO-MURI [DAAD-19-03-1-0169]
- Welch Foundation [C-0036]
- National Library of Medicine to the Keck Center for Interdisciplinary Bioscience Training of the Gulf Coast Consortium [5T15LM07093]
- NATIONAL LIBRARY OF MEDICINE [T15LM007093] Funding Source: NIH RePORTER
Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.
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