TYC Materials Modelling Course
Course Content
Using modern scientific software to study complex systems: phase behaviour of nanoscale water
Week 21 – Venkat Kapil, University of Cambridge
Wednesday 15 March 2023- **ONLINE** and hybrid in E3/7
Join Zoom Meeting
https://ucl.zoom.us/j/98589165854
Kinetics and thermodynamics of nucleation
Week 20 – Ian Ford, UCL
Wednesday 8 March 2023 – *Physics A1/3*
Quantum Monte Carlo
Week 19 – Dario Alfe – University College London
Wednesday 1 March 2023 – Physics E3/7
Introduction to Quantum Monte Carlo lecture
Tutorial session recording 09/03/2022
Introduction to vibrations of molecules and crystals
Weeks 17 & 18 – Lev Kantorovich, King’s College London
Wednesday 15 February 2023 – Physics E3/7
Wednesday 22 February 2023 – *Physics A1/3*
Links to recordings:
1 Adiabatic approximation 1
2 Adiabatic approximation 2
3 Non-adiabaticity ~OPTIONAL~
4 Introduction to periodic systems ~OPTIONAL~
5 Vibrations 1
6 Vibrations 2
7 Frozen phonons
8 Finte systems vibrations 1
9 Finte systems vibrations 2
10 Vibrations of crystals
11 Vibrations of atomic chains ~OPTIONAL~
12 Vibrations in pair vise approximation ~OPTIONAL~
13 Force fields ~OPTIONAL~
14 Regression Machine Learning
15 Frozen phonon method in more detail
16 Frozen phonons – interpolation to any k-point (OPTIONAL)
17 Density function Perturbation Theory
18 Velocity velocity autocorrelation function (OPTIONAL)
19 Vibrations quantum consideration
20 Phonons statistics
21 QHA application
22 Review of some free energy methods68_23 Rate 1D
24 Trans rates gen 1 (OPTIONAL)
25 Trans rates gen 2 (OPTIONAL)
Lecture Notes
Separation of electrons and nuclei lecture slides
Tutorial session recording 15/02/2023
Electronic excitations, GW, Bethe-Salpeter equation
Weeks 15 & 16 – Johannes Lischner – Imperial College London
Wednesday 1 February 2023 – Physics E3/7
Wednesday 8 February 2023 – *Physics A1/3*
Green’s functions and excited states in Solids Lecture
Tutorial session recording 23/02/2022
Tutorial seesion recording 02/03/2022
Fitting forcefields using Machine Learning and other techniques, and Quantum statistical mechanics and applications
Weeks 13 & 14 – Venkat Kapil, University of Cambridge
Wednesday 18 January 2023 – *RECORDING*
Wedensday 25 January 2023 – *RECORDING*
Fitting potentials 1
Fitting potentials 2
Fitting potentials 3
Fitting potentials 1 slides
Fitting potentials 2 slides
Fitting potentials 3 slides
Important review articles on machine learning potentials, along with lectures and tutorials of different MLP approaches
Tutorial session recording 19/01/2022
Interatomic potentials for classical molecular dynamics and Monte Carlo simulations
Week 12 – Dorothy Duffy Emiritus, UCL
Wednesday 11 January 2023 – Physics E3/7
Interatomic Potentials
Multi-body and Many body potentials
Reactive Forcefields
Slides
Potentials lecture notes
Tutorial session recording 12/01/2022
Ensembles and KMC: enhanced sampling
Weeks 9, 10 & 11 – Michail Stamatakis and Matteo Salvalaglio (UCL)
Wednesday 30 November & 7 & 14 December – Room E3/7 Physics
Thermodynamics Memorandum
lecture slides
Statistical Mechanics Framework
lecture slides
Statistical Mechanics Ensembles
lecture slides
Monoatomic Ideal Gas
lecture slides
Polyatomic Ideal Gas
lecture slides
Condensed Matter 1D no interactions
lecture slides
Condensed Matter 1D Interactions Transfer Matrix
lecture slides
Appendix Polyatomic Ideal Gas Chemical Potential
Transition State Theory
lecture notes
Kinetic Monte Carlo
lecture notes
Advanced Kinetic Monte Carlo Lattice Processes
lecture notes
Advanced Kinetic Monte Carlo Lateral Interactions
lecture notes
32 Enhanced Sampling
33 Enhanced Sampling 2
34 Enhanced Sampling 3
Enhanced Sampling lecture notes
Enhanced Sampling lecture slides
Example scripts to test ideas with plumed (standalone)
Recommended reading:
Tutorial session recording 08/12/2021
Tutorial session recording 01/12/2021
Molecular Dynamics: MD, ab initio MD, time stepping algorithms, classical MD, BO MD, thermostats
Weeks 7 & 8, Jochen Blumberger, UCL
Wednesday 16 & 23 November – 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
Tutorial Session recording 17/11/2021
Solid state and molecular quantum chemistry and beyond – Gaussian basis sets – electron correlation – configuration interaction – perturbation theory – coupled cluster – periodic and embedded cluster boundary conditions
Week 6 2022, George Booth (King’s), Furio Cora (UCL)
Wednesday 9 November – Room E3/7 Physics
Lecture notes:
Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections, DFT practicalities and geometry optimisation methods
Weeks 3, 4 & 5 2022, Tom Durrant, UCL
Wednesday 19 October – Room E3/7 Physics
Wednesday 26 October – South Wing 9 Garwood LT, South Wing
Wednesday 2 November – South Wing 9 Garwood LT, South Wing
Basic DFT: BA approximation and HF, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA
Weeks 1&2 2022, David Bowler, UCL
David Bowler lecture notes 2 2020
Thomas-Fermi and Density Functional Theory
David Bowler lecture notes 1 2020
The uniform electron gas in 1D
The uniform electron in gas 3D
Adding interactions to the uniform electron gas
Tutorial session recording 13/10/2021
Many Electron Systems recording 2020
Introduction plus H atom and He atom
Alexander Shluger, UCL
Introduction to TYC Materials Modelling Course video 2020
Postulates of Quantum Mechanic video 2020
Angular momentum video 2020
Hydrogen Atom video 2020
Nodes of atomic orbitals video 2020
TYC MM Course wk1 tutorial session 6/10/2021