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Chapter 1

Inverse molecular design for materials discovery

Inverse molecular design has emerged as an attractive computational approach to take on the challenges in materials discovery. We present a conceptual formalism for the idea of inverse molecular design as it is implemented to perform optimizations that searches along the molecular property hypersurfaces constructed directly from the Hamiltonian of molecular systems. We first outline the basic principles and procedures for the discrete optimization algorithms that are used in inverse design, namely genetic algorithms (GA) and Monte Carlo (MC) methods. Then, we bring the reader's attention to a new inverse molecular design strategy based on the scheme of linear combination of atomic potentials (LCAP), developed by Beratan and Yang in 2006. Finally, we review the progress made in applying LCAP in the tight-binding framework to successfully design novel nonlinear optical materials and dye-sensitized solar cells. Due to the low computational cost of tight-binding electronic structure calculations, we envision TB-LCAP as a promising approach to inverse molecular design for applications in materials discovery such as catalysts design and solar fuels.

Print publication date: 31 Oct 2013
Copyright year: 2013
Print ISBN: 978-1-84973-586-5
PDF eISBN: 978-1-84973-724-1