Graduate course in simulation and programming
Martin Dove, Alston Misquitta, Anthony Phillips, and Kostya Trachenko
This is a series of lectures and practical sessions for graduate students in Condensed Matter and Materials Physics. First-year PhD students are generally expected to attend; others are most welcome to do so. Topics covered will include Fortran, Python, and MATLAB on the programming side, and ab initio, empirical potential, and Monte Carlo methods in simulation.
Lectures will be held on Mondays (2–3 p.m.) and Wednesdays (2–3 a.m.). Practical sessions will be held on Fridays (10:30 a.m.–1:30 p.m.), on both occasions in the teaching lab on the second floor.
The rooms for lectures will be announced as we find out which ones we've managed to obtain!
We hope that this course will help you to develop an awareness of the range of atomistic simulations which are possible and the ability to use modern programming tools to aid your own research.
| Monday 2-3 |
Wednesday 2–3 |
Friday 10:30–1:30 (practical) |
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20 May 2013 No lecture |
22 May 2013 Ab initio methods 1 (AJM) |
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24 May 2013 No Practical |
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27 May 2013 Bank Holiday |
29 May 2013 Ab initio methods 2 (AJM) |
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31 May 2013 Ab initio 1 (AJM) |
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3 June 2013 Ab initio methods 3 (AJM) |
5 June 2013 Ab initio methods 3 (AJM) |
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7 June 2013 Ab initio 2 (AJM) |
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10 June 2013 Ab initio method 4 (AJM) |
12 June 2013 Ab initio methods 4 (AJM) |
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14 June 2013 Ab initio 3 (AJM) |
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17 June 2013 Ab initio methods (AJM) |
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21 June 2013 Ab initio 4 (AJM) |
Slides and notes for the Python course are available on their own page.
Slides for the Ab initio methods course (AJM)
Reference books:
- Modern Quantum Chemistry by Szabo and Ostlund. A nice introduction. Derivations are sometimes a little convoluted.
- Molecular Electronic Structure Theory by Helgaker, Jorgensen and Olsen. This is a huge book and it contains a wealth of theory and numerical data. Can get very technical but you can learn a lot from this book by dipping into it for specific topics.
- Electronic Structure by Martin. Aimed at physcists. But not a good book to learn anything from. I'll try and find a better one.
- A Chemist's Guide to Density Functional Theory by Koch and Holthausen is a very good place to get a feel for the method and how various functionals perform. Martin's book covers ground for more Physics applications. Read the DFT bits from both if you can.
- Electronic Structure Calculations for Solids and Molecules by Kohanoff. Excellent book. Covers molecular systems and solids.
Material related to the Practicals:
- James Spencer from Imperial has written a set of superb notes on Linux and Editors. Also on that page are notes on C++. Useful material for any of you wanting to learn this.
- The NWChem program has a good Wiki page describing its usage. It's a better place to start than the manual. But it is not a manual and does not contain all the functionality of NWChem.
Material from the lectures:
- Lecture 1: Introduction and Hartree-Fock
- Lecture 2: Basis sets and Post Hartree-Fock methods
- Lecture 3: Basis sets and the e-e cusp. Density functional theory. Please read through this set of notes again and if necessary, go over HF theory from lecture 1. The material on DFT is very important and also a little subtle (if it was not subtle DFT would not have been the subject of a Nobel prize!). It is also the single most important electronic structure method you will come across.
- Lecture 3: DFT : The ins and outs of DFT. The kinds of functionals we have available. The charge-transfer problem. Asymptotic correction.