To provide the wave function column derivation method, device and program of a charged substance for deriving a wave function column based on a first principal when substances approach each other, and which section of a space should be assigned to which substance is ambiguous.

This wave function column derivation method includes: a process (S10) for, as for charged substances A and B arranged so as to be isolated with a prescribed gap in a space, separately deriving a wave function column A and electric charge density distribution function A of electrons assigned to the substance A and wave function column B and electric charge density distribution function B of electrons assigned to the substrate B based on a first principle; a process (S11) for deriving an electric charge density distribution function C by calculating the sum of the electric charge density distribution functions A and B, and a process (S12) for deriving an extended wave function column C.