Volume V — Crystals and Surfaces#
From the isolated molecules and clusters of the earlier volumes to extended matter: periodic crystals and the surfaces where they meet the world. The total energy of a solid, computed as a function of its cell, fixes its lattice constants and its bulk modulus through an equation of state; the energy of a molecule sitting on a slab fixes its adsorption energy, the central quantity of heterogeneous catalysis. These notebooks work from the course’s own calculations, run with the Atomic Simulation Environment.
Source lectures
This volume develops Lecture 1 of Molecular and Materials Modelling
(FS 2023) — the Atomic Simulation Environment and the equation of state — and
Lecture 8 — adsorption and dispersion on metal surfaces. Each notebook
repeats its specific lecture provenance in its overview; the full lecture map is
in manifest.yml.