A DENSITY-MATRIX-BASED SIMULATED ANNEALING (SA) TECHNIQUE FOR LOCATING MINIMUM ENERGY STRUCTURES ON THE NEUTRAL POLYTHIOPHENE POTENTIAL ENERGY SURFACE-Reference-Cited by-同舟云学术

A DENSITY-MATRIX-BASED SIMULATED ANNEALING (SA) TECHNIQUE FOR LOCATING MINIMUM ENERGY STRUCTURES ON THE NEUTRAL POLYTHIOPHENE POTENTIAL ENERGY SURFACE

Published:2008-10 Issue:05 Volume:07 Page:977-987
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

NANDY SUBHAJIT¹,CHAUDHURY PINAKI¹,SHARMA RAHUL²,BHATTACHARYYA S. P.²

Affiliation:

1. Department of Chemistry, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India

2. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633608004234

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