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Feature: Implementations of Range-Separated Hybrid Functionals #6220

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Feature: Implementations of Range-Separated Hybrid Functionals #6220

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@1041176461 1041176461 commented May 16, 2025 •
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Range-separated hybrid (RSH) functionals are a class of hybrid functionals that partition the Fock exchange into short-range and long-range components:
image
To address the divergence issue of the Coulomb potential at $q\to0$, two distinct RSH frameworks have been implemented:

  1. Conventional Spencer-Alavi truncated Coulomb potential

    • More efficient in initialization,
    • but suffers from divergence when computing long-range corrected hybrid functionals (e.g., LC-PBE).

  2. Massidda’s auxiliary-function-modified Ewald summation scheme

    • Resolves the limitations of the Spencer-Alavi truncation method.

This computational framework serves as the foundation for the upcoming implementation of GW and RT-TDDFT-EXX functionalities.

1041176461 and others added 30 commits March 22, 2024 11:37
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modify default params
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add pole_cut
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add pole_cut
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mini fix
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mini fix
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norm to norm2
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only init m_abfs_abfs for gauss
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add init_Gaunt_CH
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Update Exx_LRI.hpp
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resize gk
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Merge branch 'LC_Exx-new' of https://github.com/1041176461/abacus-dev…
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…elop into LC_Exx-new
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delete 4pi
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refactor get_lattice_sum
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Update ewald_Vq.hpp
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fix fq_type_1
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delete return fq
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fix chi
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Merge branch 'deepmodeling:develop' into develop
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fix tdos plot for nspin=2
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optimize dosplot for nspin=2
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fix legend for dosplot
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Merge branch 'develop' into develop
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accelerate get_Vq
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modify phase
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fix get_Gvec
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Fix: modify G calculations
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fix singular value
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fix cal_fq_type_1
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fix singularity
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add OpenMP reduction in lattice_sum
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The test suite and documentation are currently being prepared.

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@mohanchen mohanchen mohanchen left review comments

@maki49 maki49 Awaiting requested review from maki49

@PeizeLin PeizeLin Awaiting requested review from PeizeLin

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