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Ab initio group meetings

These are joint meetings of several groups in Physics and Chemistry. The aim is to share the experience of using ab initio methods and to discuss recent interesting papers on ab initio simulations and methods.

The idea is to have 1-2 presentations (~20 minutes each, see also guidelines) followed by discussion. It is not necessary to prepare a Powerpoint presentation; showing a pdf file + talking + writing on the whiteboard is fine. The subject of a presentation can be:

  • A recent exciting paper (which can be of interest to a wide theoretical audience) or several papers approaching the same problem using different methods
  • Your own research (problems, results, practising conference talks)
  • Methods or techniques which you have learned or you find useful
  • Anything else simulations-related

Time and place

The meetings will take place every Tuesday at 3-4 pm during term time, in room C521 (5th floor of Chemistry)

Date Presenters
22 January 2013 Natalia Martsinovich
29 January 2013 Haiyuan Wang, Emanuele Maggio
5 February 2013 David Quigley, Scott Habershon
12 February 2013 Hector Vazquez, Julie Staunton
19 February 2013
Gavin Bell,
26 February 2013 Rob Deeth, Rudra Banerjee
5 March 2013 ​postponed to next week
12 March 2013 Jon Duffy, Peter Brommer

18 March - 21 April: Easter holidays

no meetings

23 April 2013

Ale Troisi, Sam Brown
30 April 2013 Mahesh Bhatt, Natalia Martsinovich
7 May 2013 no meeting
14 May 2013 Francesco Ambrosio, Ben Houghton


11-12 April 2013: Workshop on theory of X-ray spectroscopy (at the Diamond Light Source synchrotron facility)

On 25-26 March Warwick is hosting a training course on the effective use of the CASTEP code on parallel computers. The course is run and funded by HECToR (the national supercomputer) and will be delivered by the CASTEP developers. If you are interested, please contact Dr David Quigley.


(in alphabetical order)


Gavin Bell - surface science

Haiyuan Wang, Ian Maskery, David Kersh

Steven Brown - solid state NMR

Dmytro Dudenko

Jonathan Duffy - magnetic X-ray scattering

John Hanna - solid state NMR

Scott King, Maria Vlachou, Frederik Romer, Evelyn Toalster

David Quigley - computational condensed matter physics

Sam Brown, Peter Brommer, Stephen Day

Julie Staunton - electronic structure theory

Rudra Banerjee


Rob Deeth - inorganic computational chemistry

Benjamin Houghton

Scott Habershon - thermodynamics of condensed-phase systems

Alessandro Troisi - theoretical and computational chemistry

Natalia Martsinovich, Tao Liu, Ting Qin, Hector Vazquez, Mahesh Bhatt, Emanuele Maggio, Francesco Ambrosio, (Ben) Chung Ip


Ale Troisi's guidelines on how to make a good presentation (from the Molecular Modelling group meetings web site)

  • Take 2 minutes to explain:
    • Why the material is interest to you?
    • Why the material should be of interest to the audience?
  • Take 9 minutes to explain:
    • What is the main point that this paper is trying to achieve? (e.g. solving an old problem with a new method, solving a new problem with an old method, developing a new method etc…)
    • What is the context of this paper? (Link this paper to what has been done, or to what you know about the subject or to what the authors of these paper are trying to achieve in the long term, i.e. provide a personalized introduction to the paper)
  • Take another 9 minutes to explain:
    • Technical details of the paper with possible critique
  • Finally, leave 2 minutes for:
    • Take home message for this paper