TYC Materials Modelling Course
Course Content
High throughput computation and structure prediction – Chris Pickard, University of Cambridge
Physics E3/7
Week 22 – Wednesday 26 March 2025
Accurate ab initio simulations of condensed phases and surfaces – Angelos Michaelides, University of Cambridge
Physics E3/7
Week 21 – Wednesday 19 March 2025
Quantum Monte Carlo – Dario Alfe (UCL)
Physics E3/7
Week 20 – Wednesday 12 March 2025
Introduction to vibrations of molecules and crystals – Lev Kantorovich, King’s College London
Physics E3/7
Weeks 18 & 19 – Wednesday 26 February & 5 March 2025
Separation of electrons & nuclei lecture notes
Vibrational properties of materials – theory and applications 2 lecture notes
Electronic excitations, GW, Bethe-Salpeter equation – Johannes Lischner – Imperial College London
Physics E3/7
Weeks 16 & 17 – Wednesday 5 & 12 February 2025
An introduction to the GW method lecture notes
Introduction to GW, the concept of a Green’s Function and Feynman diagrams
Fitting forcefields using Machine Learning and other techniques, and Quantum statistical mechanics and applications – Venkat Kapil, UCL
Physics E3/7
Weeks 14 & 15 – Wednesday 29 January and 5 February 2025
Kinetics and thermodynamics of nucleation – Ian Ford (UCL)
Physics E3/7
Week 13 – Wednesday 22 January 2025
Data-driven modelling and artificial intelligence – Aron Walsh (Imperial College London
Physics E3/7
Week 12 – Wednesday 15 January 2025
Umbrella Sampling, Markov State Models (with tutorial), Adaptive biasing, Metadynamics – Edina Rosta and Matteo Salvalaglio (UCL)
Room E3/7 Physics
Weeks 9, 10 & 11 – Wednesday 27 November & 4 & 11 December 2024
Umbrella Sampling lecture notes
Free Energy lecture notes
Why nature chose phosphates
Statistically-Optimal Markov Chain Models in Biomolecular Simulations
Molecular Dynamics: MD, ab initio MD, time stepping algorithms, classical MD, BO MD, thermostats – Jochen Blumberger (UCL)
Room E3/7 Physics
Weeks 7 & 8, Wednesday 13 & 20 November 2024
Born-Oppenheimer Approximation
Classical Approximation of Nuclear Motion
Molecular Dynamics and Time Stepping Algorithms
Born Oppenheimer Approximation Lecture Slides
Classical Approximation of Nuclear Motion Lecture Slides
Molecular Dynamics Simulation
Born Oppenheimer Molecular Dynamics
Time averages ensembles thermostat
Born Oppenheimer Molecular Dynamics lecture slides
Time averages ensembles thermostat lecture slides
Solid state and molecular quantum chemistry and beyond: Limitations of DFT/mean-field methods, electron correlation, LDA+U, post-mean-field
methods, embedding methods – Furio Cora (UCL) and George Booth (King’s College London)
Room E3/7 Physics
Week 6 2024, Wednesday 6 November 2024
Perspectives on Electronic Structure lecture notes
(Local) Basis sets in computational chemistry lecture notes
DFT practicalities and geometry optimisation methods – Alex Ganose (Imperial College London)
Room E3/7 Physics
Week 5 2024, Wednesday 30 October 2024
Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections – Kirk Bevan, McGill University (Canada)
Room E3/7 Physics
Week 3 – Wednesday 16 October 2024 – 12:30
Week 4 – Wednesday 23 October 2024 – 13:00
Basic DFT: Born-Oppenheimer approximation and Hartree Fock, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA – David Bowler, UCL
Physics E3/7, Grd. Flr.
Week 1 & 2 Wednesday 2 & 9 October 2024
David Bowler lecture notes 1
David Bowler lecture notes 2
Alex Shluger (recording)