Electronic state computing method, electronic state computing device, and recording medium
US9262591B2 · kind B2 · utility
1Cited by
1References
9Claims
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Key dates
| Filing date | Aug 28, 2009 |
| Grant date | Feb 16, 2016 |
| Priority date | — |
| Expiry date | Jul 19, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B15/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.