尾巴
发表于 2025-4-1 03:31:35
Symmetry Constraints in the Ionization Potentials and on the Formulation of the Hohenberg-Kohn-Sham (KS) scheme to construct the density function as linear combinations of squares of auxiliary functions ψ. of symmetry i with weight c.. The functions ψ. obey a Schrödinger like wave equation with eigenvalue ε.. The overall symmetry of the system has to be consistent with the “occupation” of the i-th