| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide an electronic state arithmetic device, an electronic state arithmetic method and an electronic state arithmetic program, allowing prompt electronic state calculation. <P>SOLUTION: The electronic state arithmetic device 1 has: an arithmetic part 11 obtaining an eigenstate of an electron by repetitively calculating a residual of an eigenvalue problem related to the eigenstate of the electron to reduce the residual; and a holdup decision part 12 deciding whether reduction holdup occurs in the residual or not. The electronic state arithmetic device 1 also has an arithmetic control part 10 having: a first input potential arithmetic part 10b for calculating a new input potential based on the present situation and a plurality of input potentials calculated in the past when it is decided that the reduction holdup does not occur in the residual; and a second input potential arithmetic part 10c for calculating a new input potential based on one new input potential of the plurality of input potentials calculated in the past when it is decided that the reduction holdup occurs in the residual. <P>COPYRIGHT: (C)2010,JPO&INPIT</p> |
