1. Electronic Structure
The electronic structure of a material describes how electrons are arranged in energy levels and spatial distributions within atoms, molecules, and solids. Understanding the electronic structure is fundamental to predicting and explaining a wide range of physical and chemical properties, including electrical conductivity, optical absorption, magnetism, and chemical reactivity.
In condensed matter physics and materials science, electronic structure calculations based on density functional theory (DFT) provide detailed information about band structures, density of states, orbital compositions, and charge distributions. These calculations are essential for designing new materials with tailored properties, from semiconductors and superconductors to catalysts and energy storage materials.
The NanoDCAL code employs the linear combination of atomic orbitals (LCAO) method combined with DFT to compute the electronic structure of complex systems, including bulk materials, surfaces, interfaces, and nanostructures. These tutorials demonstrate how to perform various electronic structure analyses using NanoDCAL, including band structure calculations, projected band structures (fat-bands), and orbital-resolved analyses.