Electronic Structure and Modeling of Materials

Dear colleagues,

In this Special Issue dedicated to electronic structures and modeling of materials, we present various facets in computational material science as tools for the quantitative and qualitative description, and characterization of materials, and for uncovering new ones with new functionalities. Ab initio methods like state-of-the-art density functional theory with its many extensions (i.e., density functional perturbation theory, GW approximation, Bethe–Salpeter equation) are applicable below the 1 nm scale. Other methods, empirical and/or semiempirical but still atomistic, are successful for the description and characterization of materials at much larger scales (tens and eventually hundreds of nm). These successive scales and their specifics define the stages of a multiscale approach that is often needed in material sciences since many physical processes manifest at more than one scale. In this call, we welcome contributions in the field of computational materials that may entail approaches from the atomic to the continuum level. However, special attention will be paid to atomistic methods, where modern approaches like machine learning may lead to meaningful model parametrizations, to data-dimensionality reduction, and to property prediction. Practical examples of present interest such as perovskites or 2D materials will have an important role.

Dr. Titus Sandu
Guest Editor

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