Flying onto global minima on potential energy surfaces: A swarm intelligence guided route to molecular electronic structure

Rishabh Shukla, Debmalya Ray, Kanchan Sarkar, Mayank Kumar Dixit, Shankar Prasad Bhattacharyya

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

A novel quantum-classical recipe for locating the global minimum on the potential energy surface of a large molecule and simultaneously predicting the associated electronic charge distribution is developed by interfacing the classical particle swarm optimization with a near optimal unitary evolution scheme for the trial one electron density matrix. The unitary transformation is generated by an antihermitian matrix linked to the molecular electronic Hamiltonian at the instantaneous nuclear configurations discovered by the swarm as it flies. The algorithm is used to predict the extensive reorganization of electronic charge distribution and bond lengths in polythiophene oligomers on doping at various levels.

Original languageEnglish (US)
Article numbere25328
JournalInternational Journal of Quantum Chemistry
Volume117
Issue number5
DOIs
StatePublished - Mar 5 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016 Wiley Periodicals, Inc.

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

Keywords

  • Su-Schrieffer–Heeger π-electron Hamiltonian
  • antihermitian matrix
  • neutral and doped polythiophene
  • one electron density matrix
  • particle swarm optimization

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