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

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

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.

Original language	English
Article number	074109
Journal	Journal of Chemical Physics
Volume	128
Issue number	7
DOIs	https://doi.org/10.1063/1.2840354
Publication status	Published - 2008

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.2840354

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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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AU - Pomogaeva, Anna

AU - Kirtman, Bernard

AU - Gu, Feng Long

AU - Aoki, Yoriko

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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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Band structure built from oligomer calculations

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