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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Interpolative Separable Density Fitting Decomposition for Accelerating Hartree-Fock Exchange Calculations within

Xinming Qin¹, Jie Liu¹, Wei Hu¹

¹Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.

The Journal of Physical Chemistry. A

|June 16, 2020

Summary

We developed an efficient interpolative separable density fitting (ISDF) method to accelerate Hartree-Fock exchange (HFX) calculations. This approach significantly reduces computational costs for large systems, making hybrid functionals more accessible.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Hartree-Fock exchange (HFX) calculations are computationally expensive, limiting their application to large systems.
Hybrid functionals, which include HFX, are crucial for accurate electronic structure calculations but face scalability challenges.

Purpose of the Study:

To develop an efficient method for accelerating HFX calculations using numerical atomic basis sets.
To reduce the computational cost of hybrid functionals for large molecular systems.

Main Methods:

Implemented an interpolative separable density fitting (ISDF) decomposition to approximate the HFX matrix.
Utilized a low-rank approximation to avoid explicit calculation of electron repulsion integrals (ERIs).
Integrated the ISDF method into the HONPAS package for PBE0 hybrid functional calculations.

Main Results:

The ISDF approach significantly reduces the computational cost of evaluating the HFX matrix, by nearly two orders of magnitude.
Hybrid functional calculations using ISDF on benzene and polycyclic aromatic hydrocarbon molecules yielded accurate results.
Demonstrated the efficiency and accuracy of ISDF for accelerating HFX computations.

Conclusions:

The ISDF method provides a computationally efficient pathway for incorporating HFX in large-scale electronic structure calculations.
This advancement makes hybrid functionals more feasible for studying complex molecular systems.
ISDF offers a promising strategy for reducing the computational burden of quantum chemistry methods.