Inverse Design of Materials by Multi-Objective Differential Evolution($IM^2ODE$)

Inverse design is a new approach in the realm of material science for finding the structure with desired property. We developed a novel algorithm for inverse design named as $IM^{2}ODE$ (Inverse Design of Materials by Multi-Objective Differential Evolution). The target properties of concern include optical and electrical properties of semiconductors, solar absorbers and hardness of materials. $IM^{2}ODE$ can easily predict the atomic configurations with desired properties for crystal structures, interfaces and clusters. This novel method has been applied successfully in predicting new titanium dioxide ($\textrm{TiO}_2$) polymorph with optimal band gap for solar cell application.