# TYC Materials Modelling Course

## Course Content

### 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**

### 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