通讯：一种新的混合交换相关泛函，用于使用短程高斯衰减（Gaussian-Perdue-Burke-Ernzerhof）计算能带隙。

Communication: a new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof).

机构信息

Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, 2-1, Hirosawa, Wako, Saitama 351-0198, Japan.

出版信息

J Chem Phys. 2011 Aug 21;135(7):071103. doi: 10.1063/1.3628522.

Abstract

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.

摘要

我们开发了一种新的混合泛函[Gaussian-Perdue-Burke-Ernzerhof（Gau-PBE）]，适用于使用周期性边界条件计算固体能带隙。该泛函的特点是使用高斯衰减方案（Gau）来包含短程 Hartree-Fock（HF）交换。这种新的泛函可以进行势垒高度计算，其精度可与中程混合泛函相媲美，能带隙计算的精度可与 Heyde-Scuseria-Ernzerhof（HSE）泛函相媲美。然而，关键是可以使用高斯 HF 交换来实现这种性能，而 HISS 泛函则使用误差函数计算两次 HF 交换积分，以获得这两种性能。此外，与 HSE 泛函相比，Gau-PBE 泛函可以将能带隙计算的时间成本平均降低 40%。