Electronic Structure Methods for Predicting the Properties of Materials: Grids in Space
نویسندگان
چکیده
If the electronic structure of a given material is known, then many physical and chemical properties can be accurately determined without resorting to experiment. However, determining the electronic structure of a realistic material is a difficult numerical problem. The chief obstacle faced by computational materials and computer scientists is obtaining a highly accurate solution to a complex eigenvalue problem. We illustrate a new numerical method for calculating the electronic structure of materials. The method is based on discretizing the pseudopotential density functional method (PDFM) in real space. The eigenvalue problem within this method can involve large,
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