Volume IV — Electronic Structure

The previous volumes treated atoms as classical particles on a potential surface. That potential comes from the electrons, and computing it is the business of electronic-structure theory: solving the quantum many-electron problem, usually by density-functional theory, to obtain energies, forces, and the band structure that decides whether a material is a metal, a semiconductor, or an insulator.

These notebooks are code-essential: density-functional theory cannot be reimplemented in a teaching notebook, and the real workflow — running Quantum ESPRESSO or CP2K and analysing the output — is the point. So here we show the real input decks and analyse the real committed output of the course calculations.

Source lectures

This volume develops Lecture 5 of Molecular and Materials Modelling (FS 2023) — band theory of crystals — and Lecture 6 — molecular orbital theory. The remaining density-functional lectures land where their systems live: Lecture 7 in Volume VI and Lecture 8 in Volume V. Each notebook repeats its specific lecture provenance in its overview; the full lecture map is in manifest.yml.

• 4.1 The Electronic Band Structure of Silicon
• 4.2 The Formation of Molecular Oxygen