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physics.chem-ph2026
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange
Gengzhi Yang, Aamy Bakry, Hong-Zhou Ye
Truncated Coulomb (TC) potentials reduce finite-size errors and accelerate thermodynamic-limit convergence in periodic Hartree--Fock (HF) calculations, but their use with Gaussian…
physics.chem-ph2026
Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method
Gengzhi Yang, Hong-Zhou Ye
We report a -point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed -CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs).…