TYC Materials Modelling Course

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Course Content

High throughput computation and structure prediction

Week 22 – Chris Pickard, University of Cambridge

Wednesday 22 March 2023 – *Physics A1/3*

High throughput computation lecture slides
Structure prediction lecture slides

Tutorial session recording 23/03/2022

Accurate ab initio simulations of condensed phases and surfaces

Week 21 – Angelos Michaelides, University of Cambridge
Wednesday 15 March 2023- Physics E3/7
Tutorial session recording 16/03/2022

Quantum Monte Carlo

Week 20 – Dario Alfe – University College London

Wednesday 8 March 2023 – *Physics A1/3*

Introduction to Quantum Monte Carlo lecture

Tutorial session recording 09/03/2022

Electronic excitations, GW, Bethe-Salpeter equation

Weeks 18 & 19 – Johannes Lischner – Imperial College London

Wednesday 22 February – *Physics A1/3*
Wednesday 1 March 2023 – Physics E3/7

Green’s functions and excited states in Solids Lecture

Tutorial session recording 23/02/2022
Tutorial seesion recording 02/03/2022

Introduction to vibrations of molecules and crystals

Weeks 16 & 17 – Lev Kantorovich, King’s College London

Wednesday 8 February – *Physics A1/3*
Wednesday 15 February 2023 – Physics E3/7

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 approximaiton ~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 16/02/2022

Tutorial session recording 09/02/2022

Kinetics and thermodynamics of nucleation

Week 15 – Ian Ford, UCL

Wednesday 1 February 2023 – Physics E3/7

Nucleation part 1
Nucleation part 2
Nucleation part 3
Nucleation lecture notes

Tutorial session recording 02/02/2022

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 – Physics E3/7
Wedensday 25 January 2023 – *Physics A1/3*

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

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

UCL Campus map

Pseudopotentials recording (2020)

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