TYC Materials Modelling Course

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Course Content

High throughput computation and structure prediction

Week 22 – Chris Pickard, University of Cambridge

Wednesday 20 March 2024 – Physics E3/7

Accurate ab initio simulations of condensed phases and surfaces

Week 21 – Angelos Michaelides, University of Cambridge
Wednesday 13 March 2024 – Physics E3/7

Quantum Monte Carlo

Week 20 – Yasmine Al-Hamdani – University College London

Wednesday 6 March 2024 – Physics E3/7

Introduction to vibrations of molecules and crystals

Weeks 18 & 19 – Lev Kantorovich, King’s College London


Wednesday 21 February 2024 – Physics E3/7
Wednesday 28 February 2024 – Physics E3/7

Electronic excitations, GW, Bethe-Salpeter equation

Weeks 16 & 17 – Johannes Lischner – Imperial College London

Wednesday 7 February 2024 – Physics E3/7
Wedensday 14 February 2024 – 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 24 January 2024 – Physics E3/7
Wednesday 31 January 2024 – Physics E3/7

Kinetics and thermodynamics of nucleation

Week 13 – Ian Ford, UCL

Wednesday 17 January 2024 – Physics E3/7

Interatomic potentials for classical molecular dynamics and Monte Carlo simulations

Week 12 – Dorothy Duffy Emiritus, UCL

Wednesday 10 January 2024 – 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 29 November & 6 & 13 December 2023 – 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 15 & 22 November 2023 – 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 2023, Tom Durrant, UCL

Wednesday 8 November 2023 – 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 2023, George Booth (King’s) & Furio Cora (UCL)

Wednesday 1 November 2023 – Room E3/7 Physics

Lecture notes:

Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections

Weeks 3 & 4 2023, Tom Durrant, UCL

Wednesday 18 October 2023 – Room E3/7 Physics
Wednesday 25 October 2023 – Room E3/7 Physics

Basic DFT: Born-Oppenheimer approximation and Hartree Fock, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA

Week 1, Wednesday 4 October 2024 – Alex Shluger (recording)

Week 2, Wednesday 11 October 2024 – Physics E3/7, Grd. Flr. – David Bowler, UCL

David Bowler lecture notes 2
David Bowler lecture notes 1