CompChem Study Group Book Club

This page is used to keep track of selected reading or exercises chosen each week for the CompChem Study Group Book Club. Outputs from the sessions, such as other useful resources relevant to the particular reading or answers to exercises attempted will be linked to in the table at the bottom of the page. Links to other useful online resources are collected here too, just above the table. Please email me (S.K.Wallace@bath.ac.uk) if you come across any other resources that you think will people useful to people!

For the time being we will be focusing on DFT in our study group, but suggestions for other readings and topics are very much welcome!

Current Text

Kieron Burke's The ABC of DFT

Related Resources

General DFT Resources

Book Club Sessions

DateSelected Reading or ExercisesExtras
08/01/16Reading: Section I Background (Chapters 1-5)DFT in a Nutshell (Concise overview of section I of 'The ABC of DFT')
15/01/16Exercises at the end of Chapter 1 (conceptual questions and extra exercises)Some notes from our attempts at the questions!
25/01/16Reading: 'DFT in a Nutshell' plus the questions in the paper (where answers are provided in the SI) and more of the exercises from chapter 1 of 'The ABC of DFT'.Whiteboard notes from our Q&A session
Some resources on the Thomas-Fermi method for when we tackle Q3 in the SI of 'DFT in a Nutshell':
here and here
02/02/16Trialling new study group format - bring along any DFT-related questions you encountered during the week or else we'll work through some excerises from 'DFT in a Nutshell' or 'The ABC of DFT'!Photos of whiteboard notes from the study group discussions can be found here.

The main topics were Wannier functions and the Thomas Fermi Approximation. See here for some really nice slides put together by Jonathan on Wannier functions and using Wsnnier90 with VASP.

We also started going through deriving the relationship between the kinetic energy density and electron density in the LDA from Thomas Fermi.
10/02/16 Discussion topic: Different basis sets used in DFT Discussion was mainly focused on plane wave basis sets and pseudopotentials, board notes can be found here
23/02/16Proposed discussion topics:
1) Numeric atom-centred basis sets (e.g. used in FHI-aims code)
2) What is reciprocal space?
Board notes on our discussion on reciprocal space can be found here.(Excuse the bad writing and very very elementary maths I'd forgotten how to do!)
08/03/16Proposed topics: A little more on reciprocal space and onto numeric atom-centred basis sets? (Some useful links here and here. (First has a nice overview of different basis sets and the second is a paper on the FHI-aims code which uses numeric atom-cented orbitals)