Publication: Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets
Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets
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Bussy, A., & Hutter, J. (2024). Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets. Journal of Chemical Physics, 160(6), 064116. https://doi.org/10.1063/5.0189659
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Simulations of condensed matter systems at the hybrid density functional theory 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. 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
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- Bussy, Augustin
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Bussy, A., & Hutter, J. (2024). Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets. Journal of Chemical Physics, 160(6), 064116. https://doi.org/10.1063/5.0189659
