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.

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