Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method
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概要
- 論文の詳細を見る
The adaptive finite-element t?method proposed in otrr jcreviotts xvork [Phys. Rev. B 54 (1996)7602] is exteruded to f'trlly self-consistent calctrlatioras of realistic rtaaterials. Otrr naethod is highlyadajctive, sparse, joarallel, arad stmited f'or Line OWN) met,laods, thataks to tlae localized fiuaite-element basis ftunctions. Accurate ionic f'orces can also be calctrlated xvithin practical titaae usage.Applications to Blue strtrcturarl properties of' diauaaond, c-BN, auad tl?e C(,g uaaolectrle, and ttuolecttlardynaraaics withita OWN') scalitug are SIIONVII first, f'olloxved b,3x det?tiled error a?ua1yses. Then theOWN) zaaetluod based 011 the or1.cital fortnttl;ttion is realized xvitlaira 0111 approacla.
- 社団法人日本物理学会の論文
- 1998-11-15
著者
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Tsuchida E
Aist Ibaraki
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Tsukada Masaru
Department Of Physics Graduate School Of Science University Of Tokyo
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Tsukada Masaru
Department Of Nano-science And Nano-technology Advanced School Of Science And Engineering Waseda Uni
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TSUCHIDA Eiji
Department of Physics,Graduate School of Science,University of Tokyo
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Tsukada Masaru
Department of Nano-Science and Nano-Engineering, Waseda University, 513 Waseda Tsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan
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