Screened hybrid density functionals for solid-state chemistry and physics.
Screened hybrid density functionals for solid-state chemistry and physics.
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DOI：
10.1039/b812838c
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发表时间：
2009-01-21
期刊：
影响因子：
--
通讯作者：
Scuseria GE
中科院分区：
文献类型：
--
作者：
Janesko BG;Henderson TM;Scuseria GE
密度泛函理论结合混合交换相关泛函已非常成功地提供了准确的，计算处理的分子性质。然而，传统的杂化泛函对于固体来说可能是有问题的。它们的非定域的、类似Hartree-Fock的交换项衰减缓慢，并结合了金属和窄带隙半导体中的非物理特征。这篇文章提供了一个概述，我们的小组的工作，设计固体的混合泛函。我们专注于Heyd-Scuseria-Ernzerhof筛选的杂交功能[J. Chem. Phys. 2003，118，8207]，其在固体和表面的化学和物理学中的应用，以及我们在其成功基础上的努力。
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.