| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To efficiently calculate the electron state of a substance by a TDDFT method. Ž<P>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 V<SB>h</SB><SP>int</SP>(n) of a Hartley term V<SB>h</SB>(n) in a time step n by using Hartley terms V<SB>h</SB>(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 V<SB>h</SB>(n) from the initial value V<SB>h</SB><SP>int</SP>(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 V<SB>h</SB>(n-1). Ž<P>COPYRIGHT: (C)2009,JPO&INPIT Ž</p> |
