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Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials

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Book cover Linear-Scaling Techniques in Computational Chemistry and Physics

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 13))

Abstract

We present the linear scaling elongation method for Hartree-Fock and Kohn-Sham electronic structure calculations of either periodic or aperiodic quasi-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timing of the method is demonstrated for several systems of interest such as polyglycine and BN nanotubes. Future developments of both a technical and methodological nature are noted including the extension to higher dimensionality as well as higher level wave function treatments.

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Acknowledgments

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.

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Authors and Affiliations

  1. Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, China

    Feng Long Gu

  2. Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, 93106-9510, USA

    Bernard Kirtman

  3. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, Fukuoka, 816-8580, Japan

    Yuriko Aoki

  4. Japan Science and Technology Agency, CREST, Kawaguchi, Saitama, 332-0012, Japan

    Feng Long Gu & Yuriko Aoki

Authors
  1. Feng Long Gu
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  2. Bernard Kirtman
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  3. Yuriko Aoki
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Corresponding author

Correspondence to Feng Long Gu .

Editor information

Editors and Affiliations

  1. Inst. Physical & Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, Warszawa, 50-370, Poland

    Robert Zalesny

  2. Institute of Organic &, Pharmaceutical Chemistry, National Hellenic Research Foundation, Vas. Constantinou Ave. 48, Athens, 116 35, Greece

    Manthos G. Papadopoulos

  3. Dept. Chemistry, University of Saskatchewan, Saskatoon, S7N 0W0, Saskatchewan, Canada

    Paul G. Mezey

  4. Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

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Gu, F.L., Kirtman, B., Aoki, Y. (2011). Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials. In: Zalesny, R., Papadopoulos, M., Mezey, P., Leszczynski, J. (eds) Linear-Scaling Techniques in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2853-2_9

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