Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
J Chem Phys. 2011 Sep 7;135(9):094105. doi: 10.1063/1.3630951.
We build on methods combining a short-range density functional approximation with a long-range random phase approximation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)] or second-order screened exchange [J. Paier et al., J. Chem. Phys. 132, 094103 (2010)] by replacing the range-separated local density approximation functional with a range-separated generalized gradient approximation functional in the short range. We present benchmark results that show a marked improvement in the thermodynamic tests over the previous local density approximation-based methods while retaining those methods' excellent performance in van der Waals interactions.
我们在方法上进行了扩展，将短程密度泛函近似与长程随机相位近似相结合[B. G. Janesko、T. M. Henderson 和 G. E. Scuseria，J. Chem. Phys. 130, 081105 (2009)]或二阶屏蔽交换[J. Paier 等人，J. Chem. Phys. 132, 094103 (2010)]，通过在短程中将范围分离的局部密度近似泛函替换为范围分离的广义梯度近似泛函。我们提供了基准测试结果，表明与以前基于局部密度近似的方法相比，在热力学测试中取得了显著的改进，同时保留了这些方法在范德华相互作用方面的优异性能。
