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Showing 1 to 2 of 2 (0.026 seconds)Spelling suggestions: "subject:"bloch orbital"" "subject:"ploch orbital""
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Wannier functions from Bloch orbitals in solidsStangel, Anders January 2013 (has links)
Wannierfunctions are a superposition of the Blochorbitals in a Brillouin zone belonging to a manifold of energy bands. These Wannier functions have several uses regarding the analysis of the crystal on a local level. Since the Bloch orbital has a gauge indeterminacy and the Wannier functions therefore is strongly non-unique, the natural choice is the maximally localized Wannier funcition. These can be calculated from the standard Bloch orbital using unitary transformation by a steepest descent algorithm as proposed by Nicola Marzari and David Vanderbilt. Here the argument for this algorithm is discussed and explained.
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Role of Interchain Interaction in Determining the Band Gap of Trigonal Selenium: A Density Functional Theory Study with a Linear Combination of Bloch Orbitals / 三方晶系セレンのバンドギャップ決定における鎖間相互作用の役割: ブロッホ軌道の線形結合を用いた密度汎関数法による研究Matsui, Masafuyu 23 January 2015 (has links)
京都大学 / 0048 / 新制・論文博士 / 博士(理学) / 乙第12887号 / 論理博第1545号 / 新制||理||1580(附属図書館) / 31641 / 京都大学大学院理学研究科 / (主査)教授 林 重彦, 教授 松本 吉泰, 教授 谷村 吉隆 / 学位規則第4条第2項該当 / Doctor of Science / Kyoto University / DGAM
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