Density Functional Theory: Foundations and Applications
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Explores quantum chemistry applications, emphasizing the role of electron density in predicting chemical properties and addressing challenges in catalyst design, solar energy conversion, and drug synthesis.
Explores the Thomas-Fermi model in Density Functional Theory, discussing electron-electron interaction approximation and challenges in expressing kinetic energy.
Covers the precursors of Kohn-Sham Density Functional Theory (DFT) and the Kohn-Sham formulation, explaining types of Exc[p] approximations and the performance of LDA.
Explores modeling multilayer 2D materials, tight-binding models, and electrical conductivity in materials, emphasizing the importance of symmetries and reduced models.
