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We present an improved inverse-design approach for automatically identifying molecular (or other) systems with optimal values for prechosen properties. The new approach uses SMILES (simplified molecular input line entry system) to describe molecular structures efficiently, a genetic algorithm to optimize the molecules automatically, and the DFTB+ (self-consistent charge density functional tight-binding) method to calculate electronic properties. Thereby, almost every class of materials─even macromolecules or monomers─can be studied easily. Without crossover operators but with only mutation operators, the genetic algorithm is more adaptive to SMILES while keeping its efficiency. DFTB+ is more accurate than the DFTB method used in our previous inverse-design approach for the study of excited states and charge transfer processes. The improved approach is applied to optimize benzene, pyridine, pyridazine, pyrimidine, and pyrazine derivatives for seven electronic properties, which all are highly relevant and important for the performance of molecules in solar cells. We found that for some electronic properties, the precise composition and structure of the backbone have remarkable impacts on the value of the electronic properties and/or on the set of functional groups that leads to the best performance. On the contrary, for other properties, these effects are less pronounced. The reasonable optimal functional groups and/or substitution patterns are reported.

Global geometry optimization of metal clusters is an important problem in nanophysics. The starting geometries of the clusters generated with empirical or other model potentials are generally optimized further by density functional theory (DFT)-based energy minimization. For this purpose, several algorithms such as simulated annealing, genetic algorithms, basin hopping, etc. are used. Our building-up procedure generates putative lower-energy structures of metal (M) clusters, M n +1 , M n +2 , etc., by anchoring one or more metal atoms in the vicinity of the minima of the molecular electrostatic potential (MESP) of M n . Here, we report an application of this method to Ag n clusters, for 5 ≤ n ≤ 20, followed up by DFT-based geometry optimization, generating several lower-energy structures than those reported in the literature. New low-energy isomers are obtained by applying the same procedure to the test case of mixed-metal clusters, Ni n Ag m , for n + m = 4 and 5. In conclusion, our MESP-based building-up procedure offers a new general methodology for generating lower-energy geometries of metal clusters.