论文标题
插值可分离密度拟合分解，用于加速数值原子轨道内的Hartree-Fock交换计算
Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
论文作者
论文摘要
与Hartree-Fock Exchange（HFX）评估相关的高成本使混合功能在大型系统上具有挑战性。在这项工作中，我们提出了一种有效的方法，以使用数值原子基集加速HFX计算。我们的方法基于最近提出的可分离性可分离密度拟合（ISDF）分解，以构建HFX矩阵的低等级近似值，该矩阵避免了对电子排斥积分（ERI）的明确计算，并显着降低了计算成本。我们在HONPAS软件包中实现了混合功能（PBE0）计算的ISDF方法。我们以苯和多环芳烃分子为例，并证明具有ISDF的混合功能可在计算成本大大降低时产生相当有希望的结果。特别是，与直接评估ERI的常规方法相比，ISDF方法将评估HFX矩阵的总成本降低了近2个数量级。
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.
