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Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis sets

Augustin Bussy1*, Jürg Hutter1*

1 Department of Chemistry, University of Zurich, CH-8057 Zürich, Switzerland

* Corresponding authors emails: augustin.bussy@chem.uzh.ch, hutter@chem.uzh.ch
DOI10.24435/materialscloud:rg-dn [version v1]

Publication date: Nov 29, 2023

How to cite this record

Augustin Bussy, Jürg Hutter, Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis sets, Materials Cloud Archive 2023.182 (2023), https://doi.org/10.24435/materialscloud:rg-dn


Simulations of condensed matter systems at the hybrid density functional theory (DFT) level pose significant computational challenges. The elevated costs arise from the non-local nature of the Hartree-Fock exchange (HFX) in conjunction with the necessity to approach the thermodynamic limit (TDL). In this work, we address these issues with the development of a new efficient method for the calculation of HFX in periodic systems, employing k-point sampling. We rely on a local atom-specific resolution-of-the-identity scheme, the use of atom-centered Gaussian type orbitals (GTOs), and the truncation of the Coulomb interaction to limit computational complexity. Our real-space approach exhibits a scaling that is at worst linear with the number of k-points. Issues related to basis set diffuseness are effectively addressed through the auxiliary density matrix method (ADMM). We report the implementation in the CP2K software package, as well as accuracy and performance benchmarks. The method demonstrates excellent agreement with equivalent Gamma-point supercell calculations in terms of relative energies and nuclear gradients. Good strong and weak scaling performances, as well as GPU acceleration, make this implementation a promising candidate for high-performance computing.

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External references

Journal reference (Paper in which the method and benchmark data is discussed)


Periodic Hartree-Fock k-point sampling Hybrid DFT Method development High performance computing Auxiliary density matrix method

Version history:

2023.182 (version v1) [This version] Nov 29, 2023 DOI10.24435/materialscloud:rg-dn