Gao Weiwei, Chelikowsky James R
Center for Computational Materials, Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin Austin, Texas 78712, United States.
Department of Physics, The University of Texas at Austin Austin, Texas 78712, United States.
J Chem Theory Comput. 2020 Apr 14;16(4):2216-2223. doi: 10.1021/acs.jctc.9b01025. Epub 2020 Mar 5.
Computing integrals over orbital pairs is one of the most costly steps in many popular first-principles methods used by the quantum chemistry and condensed matter physics community. Here, we employ a recently proposed interpolative separable density fitting method (ISDF) to significantly reduce the cost of steps involving orbital pairs in linear response time-dependent density functional theory and GW calculations. In our implementation, we exploit the symmetry property of a system to effectively reduce the number of interpolation points and thus the computational cost. The performance of ISDF is illustrated with calculations on the GW100 set and silicon nanoclusters. We demonstrate the cost for constructing auxiliary basis and interpolation coefficients are negligible compared to the total cost. Compared to the conventional brute-force approach, the computation cost for evaluating all kernel matrix elements is reduced by nearly 3 orders of magnitude. The total cost for GW calculations can be reduced by four to eight times, depending on the system size.
在量子化学和凝聚态物理领域广泛使用的许多流行第一性原理方法中，对轨道对进行积分计算是成本最高的步骤之一。在此，我们采用最近提出的插值可分离密度拟合方法（ISDF），以显著降低线性响应含时密度泛函理论和GW计算中涉及轨道对步骤的成本。在我们的实现中，我们利用系统的对称性来有效减少插值点的数量，从而降低计算成本。通过对GW100数据集和硅纳米团簇的计算来说明ISDF的性能。我们证明，与总成本相比，构建辅助基和插值系数的成本可忽略不计。与传统的蛮力方法相比，评估所有核矩阵元的计算成本降低了近3个数量级。GW计算的总成本可降低4至8倍，这取决于系统大小。
