Fully-Selfconsistent Electronic-Structure Calculation Using Nonorthogonal Localized Orbitals within a Finite-Difference Real-Space Scheme and Ultrasoft Pseudopotential
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概要
- 論文の詳細を見る
NVe constrtrct a ftrlly-self'consistent foru?a?tlisrn of' ab initio electronic-strtmcttrre calculatiouas,where basis orbitals are localized, nonorthogon?tl, arad given on a real-space r'egular grid. Axvindow fttnction is adopted to optiuaaize localized basis orbitals. As an exanaple, the grotrndstate of' diataaond crystal is calctrlated trsing the trltratsof't psetrdc,potential.
- 社団法人日本物理学会の論文
- 1997-12-15
著者
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Fujiwara Takeo
Department Of Applied Physics Faculty Of Engineereing University Of Tokyo
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Hoshi Takeo
Department Of Applied Mathematics And Physics Tottori University:core Research For Evolutional Scien
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Hoshi Takeo
Department of Applied Physics,University of Tokyo
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