International workshop on computational physics and materials science ("Total energy and force methods")

January 9, 2014 to January 11, 2014
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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  • Nicola Marzari (Swiss Federal Institute of Technology, Lausanne, Switzerland)
  • Alfredo Pasquarello (Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland)
  • Wanda Andreoni (Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland)
  • Ursula Roethlisberger (Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland)






This workshop is a biennial event part of one of the longest-running electronic-structure conference series worldwide: the “Total Energy and Force Methods” workshops (now renamed "Computational Physics and Materials Science"), started in 1984.

A major workshop is held biennially at ICTP in Trieste, during odd-numbered years; an alternate workshop (often referred as "mini", but hosting typically 100+ participants) is held on even-numbered years, each time in a different location. The previous most recent workshops took place in Madrid (2000), Tenerife (2002), Paris (2004), Cambridge (2006), Bonn (2008), Shanghai (2010) and Barcelona (2012). This is the first time it is held in Lausanne.

The main idea of this series is to have a smaller scale meeting of around ~100 participants, which serves to review the state-of-the-art worldwide in the field of electronic-structure simulations, and identify interesting new developments and topics. The excellent quality of the scientific program put forward in the past, and the fact that this series represents the traditional appointment dedicated to survey the state-of-the-art in the field, has been the key for the expading success of these workshops (they have since mirrored by an equivalent series in the US, the "Annual Workshop on Recent Developments in Electronic Structure Methods", started in 1989, and in Asia, with the "ASIAN Workshop on First-Principles Electronic Structure Calculations", started in 1995). The format allows for a close contact of all the participants with the invited speakers and committee members (that also attend the conference).

While the structure of the Trieste workshops is intermediate in size (~300 participants), standing between the very large scale Psi-k conference (~1000 participants or more, but held every 5 years) and small size workshops (`30-50, like those hosted at CECAM), the "mini" workshops have typically an attendance of ~80-100 participants, which, together with its program structure, makes them similar in spirit to traditional CECAM workshops (the workshop would be hosted at EPFL, with CECAM, but would take place in a larger, state-of-the-art auditorium on campus). It also has a strong vocation to attract local students and postdocs, that in Switzerland form a particularly numerous community (close to 20 principal investigators and ~60-70 additional group members in electronic-structure simulations).

The most widespread approaches used in our community, namely in particular DFT, but also TDDFT, GW, DMFT, quantum Monte Carlo, ... provide the foundations for computing many physical and chemical properties of materials. However, there are numerous challenging applications for which the level of approximations used in these implementations or technical limitations are prohibitive for accurate quantitative predictions of materials and devices properties and performance. The goal of the workshop is to give an in-depth analysis of key scientific cases and applications in which the theoretical predictions are limited by methodological or algorithmic issues.

In this respect, the workshop, that focuses on the most recent developments in the field of electronic structure methods from the first-principles perspective and their diverse applications, provides a unique venue, for its size, focus, and history, where to survey and address the state-of-the-art in the entire field of electronic-structure simulations. The choice of topics and lecturers is done in collaboration with the workshop's scientific committee (see below). As in previous editions, the program has around 20 invited speakers, during a time span of two and a half days.

The workshop will be structured in thematic sessions in which the oral talks are by invitation. In addition, as it is traditional in this series, a large poster session will take place, which will allow participants to present their work and 'break the ice' to facilitate closer interactions with the invited speakers and committee members.