Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets

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Journal of chemical theory and computation. 2018, 14(9), pp. 4567-4580. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.8b00122
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In this work, we present a robust implementation of the periodic Fock exchange for atom-centered Gaussian-type orbitals (GTOs). We discuss the divergence, appearing in the formulation of the periodic Fock exchange in the case of a finite number of k-points, and compare two schemes that remove it. These are the minimum image convention (MIC) and the truncated Coulomb interaction (TCI) that we use here in combination with k-meshes. We observe artifacts in four-center integrals of GTOs, when evaluated in the TCI scheme. They carry over to the exchange and density matrices of Hartree-Fock calculations for TCI but are absent in MIC. At semiconducting and insulating systems, we show that both MIC and TCI yield the same energies for a sufficiently large supercell or k-mesh, but the self-consistent field algorithm is more stable for MIC. We therefore conclude that the MIC is superior to TCI and validate our implementation by comparing not only to other GTO-based calculations but also by demonstrating excellent agreement with results of plane-wave codes for sufficiently large Gaussian basis sets.

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ISO 690IRMLER, Andreas, Asbjörn M. BUROW, Fabian PAULY, 2018. Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets. In: Journal of chemical theory and computation. 2018, 14(9), pp. 4567-4580. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.8b00122
BibTex
@article{Irmler2018-09-11Robus-43128,
  year={2018},
  doi={10.1021/acs.jctc.8b00122},
  title={Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets},
  number={9},
  volume={14},
  issn={1549-9618},
  journal={Journal of chemical theory and computation},
  pages={4567--4580},
  author={Irmler, Andreas and Burow, Asbjörn M. and Pauly, Fabian}
}
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