Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 7, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3628522
Keywords
energy gap; exchange interactions (electron); HF calculations
Funding
- Japan Society for the Promotion of Science (JSPS)
- Grants-in-Aid for Scientific Research [23225001] Funding Source: KAKEN
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We have developed a new hybrid functional [Gaussian-Perdue-Burke-Ernzerhof (Gau-PBE)] that is suitable for the calculation of solid state bandgaps using a periodic boundary condition. The characteristic of this functional is the use of a Gaussian attenuation scheme (Gau) to include a short-range Hartree-Fock (HF) exchange. This new functional can perform barrier height calculations with an accuracy comparable to the middle-range hybrid functional and bandgap calculations with an accuracy comparable to the Heyd-Scuseria-Ernzerhof (HSE) functional. However, the point is that the performance can be achieved using a Gaussian HF exchange, while the HISS functional calculates twice HF-exchange integrations using an error function to obtain both performances. In addition, Gau-PBE functional can decrease the time cost of bandgap calculations by an average of 40% compared to the HSE functional. (C) 2011 American Institute of Physics. [doi:10.1063/1.3628522]
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