Resources#
Software#
Core tools used in this course#
ASE (Atomic Simulation Environment) — software framework used throughout
GPAW — Density functional theory
MACE - Machine-learned interatomic potentials
nglview — interactive 3D molecular viewer for Jupyter
Useful complementary packages#
vesta - visualisation tool
pymatgen — materials analysis library; excellent for symmetry analysis
phonopy — phonon calculations
shakenbreak — defect geometry exploration
materialsproject - the Materials Project API
Databases#
Materials Project — database for DFT-computed structures and properties
Quantum Defect Database (QD²) — computed properties of defect qubits
ICSD — inorganic crystal structure database (institutional access)
AFLOW — high-throughput computational materials database
Key Review Articles#
Computational Materials Science#
Spaldin, N. A. Fundamental Materials Research and the Course of Human Civilization (2017). — A highly readable account of how materials breakthroughs have shaped civilisation, from the stone age to quantum technologies.
Burke, K. and friends. The ABC of DFT (2007). — Free lecture notes written as an undergraduate text, with exercises.
Quantum emitters and defect physics#
Aharonovich, I., Englund, D. & Toth, M. Solid-state single-photon emitters Nature Photonics (2016). — The standard introductory review of the field, covering NV centres, SiC defects, quantum dots, and 2D materials.
Freysoldt, C. et al. First-principles calculations for point defects in solids Reviews of Modern Physics (2014). — A highly cited computational reference for defect formation energies, charge states, and correction schemes.
Zhang, G. et al. Material platforms for defect qubits and single-photon emitters Applied Physics Reviews (2020). — A comprehensive review of diamond, SiC, hBN, and silicon platforms, and how first-principles calculations guide the search for new defect qubits.
Textbooks#
Giustino, F. Materials Modelling using Density Functional Theory: Properties and Predictions. Oxford University Press (2014). — Hands-on introduction; works through real material properties without heavy formalism.
Sholl, D. S. & Steckel, J. A. Density Functional Theory: A Practical Introduction. Wiley (2009).
Martin, R. M. Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press (2020).
Online Courses and Tutorials#
ASE Workshop tutorials — the source for some of this course’s core content
GPAW tutorials — DFT tutorial exercises
The Carpentries — Programming with Python — Python refresher
Videos and Talks#
Aron Walsh (Imperial College London): New Adventures in Materials Modelling — an accessible overview of modern computational materials science.
Seán Kavanagh (UCL/Imperial): ShakeNBreak: Symmetry-Breaking and Reconstruction at Defects in Solids — a talk on defect structure searching from the developer of ShakeNBreak. See also his full YouTube channel for further tutorials.
Materials Project: YouTube channel — tutorials and seminars on high-throughput materials computation and the Materials Project database.
Bartomeu Monserrat (University of Cambridge): Lattice Dynamics and Finite Temperature Modelling of Electronic Structure — lectures on phonons and temperature effects on electronic properties from first principles. This isn’t covered in this course, but its highly relevant for quantum photonics and many other applications.
Getting Help or Reporting Issues#
For urgent matters it is best to contact the course instructor via email.