Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals

Abstract

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.

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Cited by in corpus (8)

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• KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
• Even Faster Exact Exchange for Solids via Tensor Hypercontraction
• Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
• Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
• Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals