Band structure built from oligomer calculations

Anna Pomogaeva; Bernard Kirtman; Feng Long Gu; Yoriko Aoki

doi:10.1063/1.2840354

Band structure built from oligomer calculations

Anna Pomogaeva, Bernard Kirtman, Feng Long Gu, Yoriko Aoki

研究成果: ジャーナルへの寄稿 › 学術誌 › 査読

21 被引用数 (Scopus)

抄録

A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.

本文言語	英語
論文番号	074109
ジャーナル	Journal of Chemical Physics
巻	128
号	7
DOI	https://doi.org/10.1063/1.2840354
出版ステータス	出版済み - 2008

!!!All Science Journal Classification (ASJC) codes

物理学および天文学（全般）
物理化学および理論化学

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title = "Band structure built from oligomer calculations",

abstract = "A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.",

author = "Anna Pomogaeva and Bernard Kirtman and Gu, {Feng Long} and Yoriko Aoki",

note = "Funding Information: This work was supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan (No. 19350012).",

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doi = "10.1063/1.2840354",

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AU - Pomogaeva, Anna

AU - Kirtman, Bernard

AU - Gu, Feng Long

AU - Aoki, Yoriko

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PY - 2008

Y1 - 2008

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AB - A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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Band structure built from oligomer calculations

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!!!All Science Journal Classification (ASJC) codes

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