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应用于固体的AM05密度泛函。

The AM05 density functional applied to solids.

作者信息

Mattsson Ann E, Armiento Rickard, Paier Joachim, Kresse Georg, Wills John M, Mattsson Thomas R

机构信息

Multiscale Dynamic Materials Modeling MS 1322, Sandia National Laboratories, Albuquerque, New Mexico 87185-1322, USA.

出版信息

J Chem Phys. 2008 Feb 28;128(8):084714. doi: 10.1063/1.2835596.

Abstract

We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B 72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al. [J. Chem. Phys. 124, 154709 (2006); 125, 249901 (2006)]. This confirms the original finding that AM05 performs exceptionally well for solids and surfaces. Hartree-Fock hybrid calculations are typically an order of magnitude slower than local or semilocal density functionals such as AM05, which is of a regular semilocal generalized gradient approximation form. The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid. By comparing data from several different electronic-structure codes, we have determined that the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.

摘要

我们表明,AM05泛函[阿尔米恩托和马特松,《物理评论B》72,085108(2005年)]对于固体具有与派尔等人[《化学物理杂志》124,154709(2006年);125,249901(2006年)]所测试的杂化密度泛函相同的优异性能。这证实了最初的发现,即AM05在固体和表面方面表现异常出色。哈特里-福克杂化计算通常比诸如AM05这样的局域或半局域密度泛函慢一个数量级,AM05是一种常规的半局域广义梯度近似形式。平均而言,发现AM05的性能优于为每个固体选择最佳的局域密度近似和PBE。通过比较来自几个不同电子结构代码的数据,我们确定本研究中的数值误差等于或小于相应的实验不确定性。

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