Scientific report on the “Total Energy and Force Methods 2018” Workshop

Workshop logoTotal Energy and Force Methods 2018
Selwyn College, Cambridge, UK
9th – 11th January 2018

Organisers: Chris Pickard (University of Cambridge), Gábor Csányi (University of Cambridge), Mike Payne (University of Cambridge), Richard Needs (University of Cambridge), Michiel Sprik (University of Cambridge); External advisor: Mike Finnis (Imperial College London).

Funding: Psi-k, CCP9, the UKCP Consortium and the EPSRC CDT in Computational Methods for Materials Science.


This event was the latest in the “mini” series associated with the “Total Energy and Forces” workshops, held at ICTP in Trieste every two years. Since 1987 the Trieste workshops have taken place in odd-numbered years, alternating with the mini workshops, held each even-numbered year in a different location. The most recent workshops of the mini series took place in Madrid (2000), Tenerife (2002), Paris (2004), Cambridge (2006), Bonn (2008), Shanghai (2010), Barcelona (2012), Lausanne (2014) and Luxembourg (2016).

The workshop focused on the most recent developments in the field of electronic structure methods from the first-principles perspective, their diverse applications and mathematical foundations. The numerous approaches that are developed and used in the electronic-structure community provide the foundation for computing many physical and chemical properties of solids, liquids, and low-dimensional systems. However, there are numerous challenging applications for which the level of approximation is insufficient or where computational costs are prohibitive for accurate quantitative prediction of material properties. Therefore, continued efforts are devoted to an improvement of existing methods and the development of new methods.


The participants arrived in Selwyn College, Cambridge, on Tuesday 9th January at 9.45 for registration and coffee. At 10.30, Prof Chris Pickard welcomed the participants and introduced the workshop format. The workshop consisted of sessions of two 35-minute talks, each followed by 10 minutes of Q&As.

The programme and abstracts of the talks can be found in the Workshop Booklet.

During the Workshop, Prof Kieron Burke was presented with the 2017 Bourke Award, a Royal Society of Chemistry award that enables distinguished scientists from overseas to lecture in the UK in the field of physical chemistry or chemical physics.

Bourke award
Prof Burke receiving the 2017 Bourke Award

The evening of the first day was left free to give the participants the chance to explore the historic centre of Cambridge at their ease.
A Workshop Dinner was organised on the second evening. After the last talk of the day, the participants were given some free time before meeting in the Hall of Selwyn College for a drinks reception, followed by the dinner, which was the occasion for the participants to socialise and interact in a more relaxed setting.

The event was attended by a total of 97 participants, 31 of whom displayed posters during the workshop, which were looked at and discussed during the coffee and lunch breaks. The poster abstracts can be found in the Workshop Booklet.

Poster display
Prof V. Heine (left), among participants looking at the posters on display

Bursaries were available in order to make the Workshop accessible to all. Bursary applicants were asked to contribute a poster to the Workshop, and were going to receive a (partial) refund of their registration fees after the Workshop; the amount depending on the remaining funds. Nine participants applied for a bursary, and we are delighted to say that we had sufficient funds to be able to refund their registration fees in their entirety!

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