Most first-principles electronic structure studies start with calculations in the vacuum. However, experiments are usually done in different environments, such as in a solution or on a substrate. Therefore, accurate calculations need to take into account the effect of the environment. In this talk, I discuss two types of electronic structure calculations in different environments, one in a solution, and another one on a substrate. In the first part, we consider density functional studies of the binding mechanism in aqueous solutions between rare-earth metal ions and the modified diethylenetriaminepentaacetic acid, with the latter being a ligand used for the extraction of rare-earth elements. Our study provides insight into the thermodynamics of binding and separation of rare-earth elements. In the second part, we consider many-body perturbation theory calculations of metallophthalocyanine molecules adsorbed on transition metal dichalcogenides, with the latter serving as a substrate. Our study provides a quantitative description of the electronic structure and optical properties of these heterogeneous interfaces used in energy conversion applications.

Electronic structure calculations in different environments: In a solution and on a substrate

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