TYC Materials Modelling Course 2020_21

One of the main aims of TYC is to provide in-depth training to our PhD students and postdocs.

Delivery: Pre-recorded lectures and notes are posted here one week prior to the tutorial date.

Tutorials: to discuss the important points, answer questions, and provide examples.  Held at 1 pm on Wednesdays.  Please watch the video presentations in the week prior to the tutorial session.

Contact Karen Stoneham (tyc-administrator@ucl.ac.uk) if you have any queries

Karen Stoneham is inviting you to a scheduled Zoom meeting:

https://ucl.zoom.us/j/92691134837?pwd=U1RDUGZuNEdnaURaOE9zM3k0YXZ2UT09

Meeting ID: 926 9113 4837
Passcode: TYCMMMTUT

TYC Materials Modelling Course 2020  
Term 1      
Video upload date Tutorial date Topic Lecturer
30/09/2020 07/10/2020 1 Introduction plus H atom and He atom Alex Shluger
07/10/2020 14/10/2020 2 Basic DFT: BA approximation and HF, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA 1 Dave Bowler
14/10/2020 21/10/2020 3 Basic DFT: BA approximation and HF, Thomas-Fermi, Hohenberg-Kohn, LDA, GGA 2 Dave Bowler
21/10/2020 28/10/2020 4 Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections 1 Tom Durrant
28/10/2020 04/11/2020 5 Periodic boundary conditions, pseudopotentials, electrostatics in DFT, Total energy calculations, Defect formation energies, Charge corrections 2 Tom Durrant
04/11/2020 11/11/2020 6 DFT practicalities Tom Durrant
11/11/2020 18/11/2020 7 Molecular Dynamics: MD, ab initio MD, time stepping algorithms, classical MD, BO MD, thermostats 1 Jochen Blumberger
18/11/2020 25/11/2020 8 Molecular Dynamics: MD, ab initio MD, time stepping algorithms, classical MD, BO MD, thermostats 2 Jochen Blumberger
25/11/2020 02/12/2020 9 Ensembles and KMC: enhanced sampling 1 Michail Stamatakis
02/12/2020 09/12/2020 10 Ensembles and KMC: enhanced sampling 2 Michail Stamatakis
09/12/2020 16/12/2020 11 Ensembles and KMC: enhanced sampling 3 Michail Stamatakis Matteo Salvalaglio
       
Term 2      
Video upload date Tutorial date Topic Lecturer
06/01/2021 13/01/2021 12 Kinetics and thermodynamics of nucleation Ian Ford
13/01/2021 20/01/2021 13 Relation between classical forcefields and intermolecular interactions Alberto Striolo
20/01/2021 27/01/2021 14 Interatomic potentials for classical molecular dynamics and Monte Carlo simulations Dorothy Duffy
27/01/2021 03/02/2021 15 Fitting forcefields David Gao
03/02/2021 10/02/2021 16 Vibrational properties of materials: Theory and applications 1 Lev Kantorovich
10/02/2021 17/02/2021 17 Vibrational properties of materials: Theory and applications 2 Lev Kantorovich
~LIVE LECTURE~ 24/02/2021 18 Green's functions and excited states in solids 1 Johannes Lischner
~LIVE LECTURE~ 03/03/2021 19 Green's functions and excited states in solids 2 Johannes Lischner
~LIVE LECTURE~ 10/03/2021 20 Introduction to Quantum Monte Carlo Dario Alfe
~LIVE LECTURE~

17/03/2021

21 High throughput computation and structure prediction Chris Pickard
~LIVE LECTURE~ 24/03/2021 22 Accurate ab initio simulations of condensed phases and surfaces Angelos Michaelides
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