Title:
METHOD OF CALCULATING ELECTRONIC STATE, ELECTRONIC STATE CALCULATION DEVICE AND COMPUTER PROGRAM
Document Type and Number:
WIPO Patent Application WO/2012/023563
Kind Code:
A1
Abstract:
Disclosed is a method of calculating electronic state wherein an initial value is set by defining an atomic coordinate and the style of a valid mutual interaction of a substance to be calculated (S11); an external scalar potential, a valid self-consistent solution and a local orbital are determined (S13, S14); and an operator is calculated (S16). The optimization of an energy functional and the calculation of an electronic density in a lower model (S17, S18), and the optimization of an energy functional and the calculation of an electronic density in an upper model (S19, S20) are implemented for a plurality of types of operating models and whether or not a model column converges is determined (S24). When a model column converges, a physical amount is calculated using the valid model the model column provides as a common convergence point (S25).
Inventors:
KUSAKABE KOICHI (JP)
MARUYAMA ISAO (JP)
MARUYAMA ISAO (JP)
Application Number:
PCT/JP2011/068589
Publication Date:
February 23, 2012
Filing Date:
August 17, 2011
Export Citation:
Assignee:
UNIV OSAKA (JP)
KUSAKABE KOICHI (JP)
MARUYAMA ISAO (JP)
KUSAKABE KOICHI (JP)
MARUYAMA ISAO (JP)
International Classes:
G06F19/00
Domestic Patent References:
| WO2010023943A1 | 2010-03-04 | |||
| WO2007141942A1 | 2007-12-13 |
Other References:
"The Nano-simulation Handbook", 15 July 2006, KYORITSU SHUPPEN CO.LTD., article MASANORI KOYAMA, pages: 148 - 153
Attorney, Agent or Firm:
KOHNO, Takao (JP)
Takao Kono (JP)
Takao Kono (JP)
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Claims: