数值原子轨道内加速Hartree-Fock交换计算的插值可分密度拟合分解
Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
摘要：
与Hartree-Fock交换（HFX）的评估相关的高成本使得混合泛函在计算上对大型系统具有挑战性。在这项工作中，我们提出了一种有效的方法来加速HFX计算与数值原子基组。我们的方法是基于最近提出的插值可分离密度拟合（ISDF）分解，以构建一个低秩近似的HFX矩阵，这避免了显式计算的电子排斥积分（ERI），显着降低了计算成本。我们实现了ISDF方法的混合功能（PBE 0）计算的HONPAS包。我们以苯和多环芳烃分子为例，并证明了混合泛函与ISDF产生相当有前途的结果，在显着降低计算成本。特别是，ISDF方法降低了近2个数量级的直接评估的ERI的传统方法相比，评估HFX矩阵的总成本。
英文摘要：
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical atomic basis sets. Our approach is based on the recently proposed interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of the electron repulsion integrals (ERIs) and significantly reduces the computational cost. We implement the ISDF method for hybrid functional (PBE0) calculations in the HONPAS package. We take benzene and polycyclic aromatic hydrocarbons molecules as examples and demonstrate that hybrid functionals with ISDF yields quite promising results at a significantly reduced computational cost. Especially, the ISDF approach reduces the total cost for evaluating HFX matrix by nearly 2 orders of magnitude compared to conventional approaches of direct evaluation of ERIs.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
