Department of Chemistry, Rice University, Houston, Texas 77005, USA.
J Chem Phys. 2009 Oct 21;131(15):154112. doi: 10.1063/1.3247288.
We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fraction of nonlocal exchange, plus additional nonlocal exchange contributions near nuclei. These functionals predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.
我们提出了广义梯度近似交换的新局部杂化方案，旨在对相应的全局杂化进行小的扰动。一般来说，局部杂化包括非局域 Hartree-Fock 交换的位置相关混合。这些新的局部杂化包含了非局域交换的常数分数，以及在核附近的额外的非局域交换贡献。这些泛函在预测分子热化学和反应势垒方面，平均比它们的“母体”全局杂化更准确。
