Janesko Benjamin G, Henderson Thomas M, Scuseria Gustavo E
Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Phys Chem Chem Phys. 2009 Jan 21;11(3):443-54. doi: 10.1039/b812838c. Epub 2008 Nov 5.
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.
包含杂化交换相关泛函的密度泛函理论在精确处理分子性质且计算易于处理方面取得了巨大成功。然而，传统的杂化泛函对于固体可能存在问题。它们的非局部、类似哈特里 - 福克的交换项衰减缓慢，并且在金属和窄带隙半导体中包含非物理特征。本文概述了我们团队在为固体设计杂化泛函方面的工作。我们重点关注海德 - 斯库塞里亚 - 恩泽霍夫屏蔽杂化泛函[《化学物理杂志》2003年，118卷，8207页]，它在固体和表面化学与物理中的应用，以及我们基于其成功经验所做的努力。
