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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…
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).…
Random phase approximation-based local natural orbital coupled cluster theory
Ruiheng Song, Xiliang Gong, Aamy Bakry +1
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embeddi…
Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
Sohang Kundu, Diana Chamaki, Hong-Zhou Ye +2
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure…