TYC Materials Modelling Course

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Course Content

High throughput computation and structure prediction

Week 22 – Chris Pickard, University of Cambridge

Wednesday 21 March 2023 – Physics E3/7

Accurate ab initio simulations of condensed phases and surfaces

Week 21 – Angelos Michaelides, University of Cambridge
Wednesday 14 March 2023- Physics E3/7

Quantum Monte Carlo

Week 20 – Dario Alfe – University College London

Wednesday 7 March 2023 – Physics E3/7

Introduction to vibrations of molecules and crystals

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


Wednesday 21 February 2023 – Physics E3/7
Wednesday 28 February 2023 – Physics E3/7

Fitting forcefields using Machine Learning and other techniques, and Quantum statistical mechanics and applications

Weeks 16 & 17 – Venkat Kapil, University College London

Wednesday 7 February 2023 – Physics E3/7
Wedensday 14 February 2023 – Physics E3/7

Electronic excitations, GW, Bethe-Salpeter equation

Weeks 14 & 15 – Johannes Lischner – Imperial College London

Wednesday 24 January 2023 – Physics E3/7
Wednesday 31 January 2023 – Physics E3/7

Kinetics and thermodynamics of nucleation

Week 13 – Ian Ford, UCL

Wednesday 17 January 2023 – Physics E3/7

Interatomic potentials for classical molecular dynamics and Monte Carlo simulations

Week 12 – Dorothy Duffy Emiritus, UCL

Wednesday 10 January 2023 – 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 – 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 – 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 – Room E3/7 Physics

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

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

Weeks 1&2 2023, David Bowler, UCL

Wednesday 4 October 2023 – ONLINE:

Join Zoom Meeting
https://ucl.zoom.us/j/98589165854
Meeting ID: 985 8916 5854

Wednesday 11 October 2023 – Physics E3/7, Grd. Flr.

David Bowler lecture notes 2
Thomas-Fermi and Density Functional Theory

David Bowler lecture notes 1
The uniform electron gas in 1D
The uniform electron in gas 3D
Adding interactions to the uniform electron gas