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Kragujevac Journal of Science
2014, br. 36, str. 69-78
jezik rada: engleski
vrsta rada: neklasifikovan
doi:10.5937/KgJSci1436069F


Computing graph energy: An alternative approach
(naslov ne postoji na srpskom)
aCenter for Separation Processes Modeling and Nano-Computations, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
bUniverzitet u Kragujevcu, Prirodno-matematički fakultet
cCenter for Separation Processes Modeling and Nano-Computations, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran + Oil and Gas Center of Excellence, University of Tehran, Tehran, Iran

e-adresa: gutman@kg.ac.rs, abolghasemi.ha@gmail.com

Sažetak

(ne postoji na srpskom)
The characteristic polynomial corresponding to the adjacency matrix of a graph is obtained by the Faddeev-Leverrier algorithm. Subsequently, an improved numerical scheme, based on the Newton-Raphson algorithm and the Adomian decomposition method, is applied to calculate the energy of the graph (the HMO total π-electron energy of a conjugated molecule). In addition, a nonlinear convergence accelerator, known as the Shanks transform, is employed to speed-up the calculation process. The proposed scheme is conceptually easy, straightforward, and shown to be superior to the classic Newton-Raphson algorithm in terms of computational volume.

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