Electronic Structure Analysis
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In this tutorial we will explore different ways to analyze the electronic structure of materials using SIESTA. The tools discussed provide complementary views of the electronic structure and are essential for understanding and interpreting first-principles calculations.
Tutorial Contents
This tutorial is organized into the following sections:
background Learn the theoretical foundation
Calculate and plot electronic band structures
Compute and visualize the total density of states
Learn about Mulliken, Hirshfeld, and Voronoi charge analysis schemes
Project the DOS onto specific orbitals or atoms
Visualize orbital character of bands
Analyze chemical bonding with COOP and COHP curves
Study spin vector fields in reciprocal space