TYC Materials Modelling Course
Course Content
High throughput computation and structure prediction
Week 22 – Chris Pickard, University of Cambridge
Wednesday 18 March 2025 – Physics E3/7
Accurate ab initio simulations of condensed phases and surfaces
Week 21 – Angelos Michaelides, University of Cambridge
Wednesday 12 March 2025 – Physics E3/7
Quantum Monte Carlo
Week 20 – Yasmine Al-Hamdani – University College London
Wednesday 5 March 2025 – Physics E3/7
Introduction to vibrations of molecules and crystals
Weeks 18 & 19 – Lev Kantorovich, King’s College London
Wednesday 19 February 2025 – Physics E3/7
Wednesday 26 February 2025 – Physics E3/7
Electronic excitations, GW, Bethe-Salpeter equation
Weeks 16 & 17 – Johannes Lischner – Imperial College London
Wednesday 5 February 2025 – Physics E3/7
Wedensday 12 February 2025 – Physics E3/7
Fitting forcefields using Machine Learning and other techniques, and Quantum statistical mechanics and applications
Weeks 14 & 15 – Venkat Kapil, University College London
Wednesday 22 January 2025 – Physics E3/7
Wednesday 29 January 2025 – Physics E3/7
Kinetics and thermodynamics of nucleation
Week 13 – Ian Ford, UCL
Wednesday 15 January 2025 – Physics E3/7
Interatomic potentials for classical molecular dynamics and Monte Carlo simulations
Week 12 – Dorothy Duffy Emiritus, UCL
Wednesday 8 January 2025 – Physics E3/7
Interatomic Potentials
Multi-body and Many body potentials
Reactive Forcefields
Slides:
Potentials lecture notes
Umbrella Sampling, Markov State Models (with tutorial), Adaptive biasing, Metadynamics
Weeks 9, 10 & 11 – Edina Rosta and Matteo Salvalaglio (UCL)
Wednesday 27 November & 4 & 11 December 2024 – Room E3/7 Physics
Molecular Dynamics: MD, ab initio MD, time stepping algorithms, classical MD, BO MD, thermostats
Weeks 7 & 8, Jochen Blumberger, UCL
Wednesday 13 & 20 November 2024 – Room E3/7 Physics
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
DFT practicalities and geometry optimisation methods
Week 6 2024, Tom Durrant, UCL
Wednesday 6 November 2024 – Room E3/7 Physics
Lecture notes:
Solid state and molecular quantum chemistry and beyond:
HF, Hybrid DFT, local basis sets, limitations and strengths of difference representations
Limitations of DFT/mean-field methods, electron correlation, LDA+U, post-mean-field methods, embedding methods
Week 5 2024, George Booth (King’s) & Furio Cora (UCL)
Wednesday 30 October 2024 – Room E3/7 Physics
Lecture notes:
Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections
Weeks 3 & 4 2024, Tom Durrant, UCL
Wednesday 16 October 2024 – Room E3/7 Physics
Wednesday 23 October 2024 – Room E3/7 Physics
Basic DFT: Born-Oppenheimer approximation and Hartree Fock, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA
Week 1, Wednesday 2 October 2024 – Alex Shluger (recording)
Week 2, Wednesday 9 October 2024 – Physics E3/7, Grd. Flr. – David Bowler, UCL