Issue 5, 2016

TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms

Abstract

An evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT). The approach is applied to a π-conjugated molecular system, azobenzene. The excitation energies for all the molecules generated by the evolutionary design scheme were computed at TD-DFT level on multiple supercomputing clusters. A software developed in-house was used to automatically set up the TD-DFT calculations and exploit the advantages of parallelization and thereby speed up the process of obtaining results for the evolutionary de novo program. Our proposed optimisation scheme is able to propose new azobenzene structures with significant decrease in excitation energies.

Graphical abstract: TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms

Supplementary files

Article information

Article type
Paper
Submitted
30 Oct 2015
Accepted
14 Dec 2015
First published
21 Dec 2015

RSC Adv., 2016,6, 3661-3670

Author version available

TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms

S. Abburu, V. Venkatraman and B. K. Alsberg, RSC Adv., 2016, 6, 3661 DOI: 10.1039/C5RA22800J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements