Lower-Energy Structure Optimization of (C60)N Clusters Using an Improved Genetic Algorithm
Summary :
An improved genetic algorithm is employed to optimize the structure of (C60)N (N≤25) fullerene clusters with the lowest energy. First, crossover with variable precision, realized by introducing the hamming distance, is developed to provide a faster search mechanism. Second, the bit string mutation and feedback mutation are incorporated to maintain the diversity in the population. The interaction between C60 molecules is described by the Pacheco and Ramalho potential derived from first-principles calculations. We compare the performance of the Improved GA (IGA) with that of the Standard GA (SGA). The numerical and graphical results verify that the proposed approach is faster and more robust than the SGA. The second finite differential of the total energy shows that the (C60)N clusters with N=7, 13, 22 are particularly stable. Performance with the lowest energy is achieved in this work.
- Publication
- IEICE TRANSACTIONS on Information Vol.E96-D No.12 pp.2726-2732
- Publication Date
- 2013/12/01
- Publicized
- Online ISSN
- 1745-1361
- DOI
- 10.1587/transinf.E96.D.2726
- Type of Manuscript
- PAPER
- Category
- Fundamentals of Information Systems
Authors
Guifang SHAO
Xiamen University
Wupeng HONG
Xiamen University
Tingna WANG
Xiamen University
Yuhua WEN
Xiamen University
Keyword
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Guifang SHAO, Wupeng HONG, Tingna WANG, Yuhua WEN, "Lower-Energy Structure Optimization of (C60)N Clusters Using an Improved Genetic Algorithm" in IEICE TRANSACTIONS on Information,
vol. E96-D, no. 12, pp. 2726-2732, December 2013, doi: 10.1587/transinf.E96.D.2726.
Abstract: An improved genetic algorithm is employed to optimize the structure of (C60)N (N≤25) fullerene clusters with the lowest energy. First, crossover with variable precision, realized by introducing the hamming distance, is developed to provide a faster search mechanism. Second, the bit string mutation and feedback mutation are incorporated to maintain the diversity in the population. The interaction between C60 molecules is described by the Pacheco and Ramalho potential derived from first-principles calculations. We compare the performance of the Improved GA (IGA) with that of the Standard GA (SGA). The numerical and graphical results verify that the proposed approach is faster and more robust than the SGA. The second finite differential of the total energy shows that the (C60)N clusters with N=7, 13, 22 are particularly stable. Performance with the lowest energy is achieved in this work.
URL: https://global.ieice.org/en_transactions/information/10.1587/transinf.E96.D.2726/_p
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@ARTICLE{e96-d_12_2726,
author={Guifang SHAO, Wupeng HONG, Tingna WANG, Yuhua WEN, },
journal={IEICE TRANSACTIONS on Information},
title={Lower-Energy Structure Optimization of (C60)N Clusters Using an Improved Genetic Algorithm},
year={2013},
volume={E96-D},
number={12},
pages={2726-2732},
abstract={An improved genetic algorithm is employed to optimize the structure of (C60)N (N≤25) fullerene clusters with the lowest energy. First, crossover with variable precision, realized by introducing the hamming distance, is developed to provide a faster search mechanism. Second, the bit string mutation and feedback mutation are incorporated to maintain the diversity in the population. The interaction between C60 molecules is described by the Pacheco and Ramalho potential derived from first-principles calculations. We compare the performance of the Improved GA (IGA) with that of the Standard GA (SGA). The numerical and graphical results verify that the proposed approach is faster and more robust than the SGA. The second finite differential of the total energy shows that the (C60)N clusters with N=7, 13, 22 are particularly stable. Performance with the lowest energy is achieved in this work.},
keywords={},
doi={10.1587/transinf.E96.D.2726},
ISSN={1745-1361},
month={December},}
Copy
TY - JOUR
TI - Lower-Energy Structure Optimization of (C60)N Clusters Using an Improved Genetic Algorithm
T2 - IEICE TRANSACTIONS on Information
SP - 2726
EP - 2732
AU - Guifang SHAO
AU - Wupeng HONG
AU - Tingna WANG
AU - Yuhua WEN
PY - 2013
DO - 10.1587/transinf.E96.D.2726
JO - IEICE TRANSACTIONS on Information
SN - 1745-1361
VL - E96-D
IS - 12
JA - IEICE TRANSACTIONS on Information
Y1 - December 2013
AB - An improved genetic algorithm is employed to optimize the structure of (C60)N (N≤25) fullerene clusters with the lowest energy. First, crossover with variable precision, realized by introducing the hamming distance, is developed to provide a faster search mechanism. Second, the bit string mutation and feedback mutation are incorporated to maintain the diversity in the population. The interaction between C60 molecules is described by the Pacheco and Ramalho potential derived from first-principles calculations. We compare the performance of the Improved GA (IGA) with that of the Standard GA (SGA). The numerical and graphical results verify that the proposed approach is faster and more robust than the SGA. The second finite differential of the total energy shows that the (C60)N clusters with N=7, 13, 22 are particularly stable. Performance with the lowest energy is achieved in this work.
ER -
English
