Sodt Alex, Head-Gordon Martin
Department of Chemistry, University of California, Berkeley, CA 94720, USA.
J Chem Phys. 2008 Mar 14;128(10):104106. doi: 10.1063/1.2828533.
In this work, we apply the atomic resolution of the identity (ARI) fitting approximation to the computation of Hartree-Fock exchange. The ARI approximation is a local modification of the RI approximation that produces an energy which is differentiable with respect to nuclear motion, unlike other local applications of RI. We justify empirically the use of locality and present timing comparisons of ARI, RI, and exact computation for one-, two-, and three-dimensional carbon systems. ARI is found to reduce significantly the cost of RI for large systems, while retaining accuracy.
在这项工作中，我们将恒等原子分辨率（ARI）拟合近似应用于Hartree-Fock交换的计算。ARI近似是RI近似的一种局部修正，它产生的能量相对于核运动是可微的，这与RI的其他局部应用不同。我们通过经验证明了局部性的使用，并给出了一维、二维和三维碳系统的ARI、RI和精确计算的计时比较。结果发现，对于大型系统，ARI能显著降低RI的计算成本，同时保持精度。
