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Updated: Nov 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.

Peize Lin¹, Xinguo Ren², Lixin He¹

¹CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui 230026, China.

Journal of Chemical Theory and Computation

|December 14, 2020

Summary

This summary is machine-generated.

We developed an efficient method to calculate the Hartree-Fock exchange (HFX) matrix for large periodic systems using numerical atomic orbitals. This approach significantly reduces computational cost, enabling faster simulations of complex materials.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Mechanics

Background:

Accurate electronic structure calculations are crucial for materials science.
Calculating Hartree-Fock exchange (HFX) for periodic systems is computationally intensive.
Numerical atomic orbital (NAO) basis sets offer advantages for certain systems.

Purpose of the Study:

To present an efficient, linear-scaling implementation for building the HFX matrix for periodic systems using NAOs.
To enable highly efficient hybrid functional calculations for large-scale periodic systems.
To describe the algorithms and implementation details within the ABACUS code package.

Main Methods:

Localized resolution of the identity approximation for Coulomb repulsion integrals.
Exploitation of basis function locality and prescreening of tensors.
MPI/OpenMP hybrid parallelization for massive parallelism.

Main Results:

Achieved linear scaling of computational cost with system size.
Demonstrated efficient performance and scalability up to 4096 atoms.
Enabled highly efficient hybrid functional calculations for large periodic systems.

Conclusions:

The developed implementation significantly enhances the efficiency of HFX matrix construction for periodic systems.
This method facilitates large-scale materials simulations using hybrid functionals.
The approach is validated through performance and scalability tests on large systems.