Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

摘要: Basis set superposition error (BSSE) in density-functional calculations occurs when the extended Kohn–Sham orbitals are expanded localised basis sets, but is absent a plane-wave used. Elimination of BSSE essential for accurate description intermolecular forces. Linear-scaling methods formulated terms local orbitals, making plane-waves an inappropriate choice basis. In this work linear-scaling studied context hydrogen bonds. particular it shown that eliminated by optimizing situ using systematic equivalent to plane-waves.