2 papers
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
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…