Electronic Structure
Electronic structure refers to the arrangement of electrons in atoms, molecules, and other chemical species. In the context of data science and artificial intelligence, electronic structure calculations are used to predict the properties of materials and molecules. These calculations involve solving the Schrödinger equation, which describes the behavior of electrons in a given system. The resulting electronic structure can be used to calculate a variety of properties, such as the energy levels of electrons, the geometry of molecules, and the reactivity of chemical species. Electronic structure calculations are an important tool in materials science, drug discovery, and other fields where the properties of molecules and materials are of interest.
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