Nandy, Subhajit ; Chaudhury, Pinaki ; Sharma, Rahul ; Bhattacharyya, S. P. (2008) A density-matrix-based simulated annealing (SA) technique for locating minimum energy structures on the neutral polythiophene potential energy surface Journal of Theoretical and Computational Chemistry, 7 (5). pp. 977-987. ISSN 0219-6336
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Official URL: http://www.worldscinet.com/jtcc/07/0705/S021963360...
Related URL: http://dx.doi.org/10.1142/S0219633608004234
Abstract
We use the elements of the single particle density matrix in the atomic orbital basis as the basic variables and the simulated annealing method as the optimization tool to locate the global minima on the potential surfaces of polythiophene and polyselenophene oligomers (PT)n, (PS)n with n up to 100. A modified version of the Su-Schrieffer-Heeger Hamiltonian is used to generate the PES and the unitary transformation of the density variables as the bond lengths change during random reconfiguring moves. The cost effectiveness of the method is analyzed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to World Scientific Publishing Company. |
| Keywords: | Simulated Annealing Method; Polythiophene and Polyselanophene; Global Geometry Optimization; Hybrid Method Using Simulated Annealing; Density Matrix Based Optimization |
| ID Code: | 81948 |
| Deposited On: | 08 Feb 2012 15:33 |
| Last Modified: | 08 Feb 2012 15:33 |
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