ELECTRON STATE CALCULATION METHOD, ELECTRON STATE CALCULATION PROGRAM, AND ELECTRON STATE CALCULATION APPARATUS

摘要

PROBLEM TO BE SOLVED: To efficiently calculate the electron state of a substance by a TDDFT method.

SOLUTION: The electron state calculation method for calculating the electron state of the substance by the TDDFT method includes: an input step (S01) for inputting information or the like indicating the initial state of the electron state of the substance; an initial value calculation step (S03) for calculating the initial value Vhint(n) of a Hartley term Vh(n) in a time step n by using Hartley terms Vh(n-1) to Vh(n-I-1) in time steps n-1 to n-I-1; a Hartley term calculation step (S05) for calculating the Hartley term Vh(n) from the initial value Vhint(n); and an electron state calculation step (S02) for calculating the electron state of the substance from information indicating the electron state of the substance in the time step just before a calculation target and the Hartley term Vh(n-1).

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