Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems

Journal of Computational Chemistry ◽

10.1002/jcc.20466 ◽

2006 ◽

Vol 27 (13) ◽

pp. 1603-1619 ◽

Author(s):

Marcin Makowski ◽

Jacek Korchowiec ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Electronic Structures ◽

Elongation Method ◽

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Elongation Method at Semi-empirical and ab initio Levels for Large Systems

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

10.1201/9780429081385-194 ◽

2019 ◽

pp. 775-778

Author(s):

Y. Aoki ◽

F.L. Gu ◽

J. Korchowiec

Keyword(s):

Ab Initio ◽

Elongation Method ◽

Large Systems ◽

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Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

Theoretical Chemistry Accounts ◽

10.1007/s00214-009-0576-2 ◽

2009 ◽

Vol 125 (3-6) ◽

pp. 453-460 ◽

Author(s):

Anna Pomogaeva ◽

Feng Long Gu ◽

Akira Imamura ◽

Yuriko Aoki

Keyword(s):

Optical Properties ◽

Electronic Structures ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Elongation Method ◽

Supramolecular Associations

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A modified localization scheme for the three-dimensional elongation method applied to large systems

Chemical Physics Letters ◽

10.1016/j.cplett.2013.02.039 ◽

2013 ◽

Vol 565 ◽

pp. 143-147 ◽

Author(s):

Kai Liu ◽

Yun-an Yan ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Three Dimensional ◽

Elongation Method ◽

Localization Scheme ◽

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Erratum: “An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures” [J. Chem. Phys. 124, 214711 (2006)]

The Journal of Chemical Physics ◽

10.1063/1.2352741 ◽

2006 ◽

Vol 125 (14) ◽

pp. 149902 ◽

Author(s):

Jun Jiang ◽

Kai Liu ◽

Wei Lu ◽

Yi Luo

Keyword(s):

Electron Transport ◽

Transport Properties ◽

Electronic Structures ◽

Chem Phys ◽

First Principle ◽

Elongation Method ◽

Electron Transport Properties

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Geometry optimization for large systems by the elongation method

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1277-9 ◽

2012 ◽

Vol 131 (10) ◽

Author(s):

Kai Liu ◽

Talgat Inerbaev ◽

Jacek Korchowiec ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Geometry Optimization ◽

Elongation Method ◽

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Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and Boron Nitride−Carbon Heterostructured Single-Wall Nanotubes by the Elongation Method.

The Journal of Physical Chemistry C ◽

10.1021/jp904957b ◽

2009 ◽

Vol 113 (26) ◽

pp. 11424-11424 ◽

Author(s):

Wei Chen ◽

Guang tao Yu ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

Electronic Structures ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Elongation Method ◽

Single Wall Nanotubes

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Stationary conditions of the electronic structures against the extension of molecular systems and their application to the elongation method

The Journal of Chemical Physics ◽

10.1063/1.464648 ◽

1993 ◽

Vol 98 (1) ◽

pp. 534-542 ◽

Author(s):

Koji Maekawa ◽

Akira Imamura

Keyword(s):

Electronic Structures ◽

Molecular Systems ◽

Elongation Method ◽

Stationary Conditions

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Computational scheme to determine local vibrations of large systems using elongation method

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-2030-6 ◽

2016 ◽

Vol 136 (1) ◽

Author(s):

Lin Jin ◽

Yun-an Yan ◽

Yuriko Aoki

Keyword(s):

Computational Scheme ◽

Elongation Method ◽

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Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and Boron Nitride−Carbon Heterostructured Single-Wall Nanotubes by the Elongation Method

The Journal of Physical Chemistry C ◽

10.1021/jp808881u ◽

2009 ◽

Vol 113 (19) ◽

pp. 8447-8454 ◽

Author(s):

Wei Chen ◽

Guang tao Yu ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

Electronic Structures ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Elongation Method ◽

Single Wall Nanotubes

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An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures

The Journal of Chemical Physics ◽

10.1063/1.2207137 ◽

2006 ◽

Vol 124 (21) ◽

pp. 214711 ◽

Author(s):

Jun Jiang ◽

Kai Liu ◽

Wei Lu ◽

Yi Luo

Keyword(s):

Electron Transport ◽

Transport Properties ◽

Electronic Structures ◽

First Principle ◽

Elongation Method ◽

Electron Transport Properties

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