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Total Energy and Force Methods 2016, January 11-13, Luxembourg

The workshop focuses on the most recent developments in the field of electronic-structure methods from the first-principles perspective and their diverse applications. It is organized within the “mini” series associated to the “Total Energies and Forces” conference, held at ICTP in Trieste every two years. While the Trieste conferences take place on odd-numbered years since 1987, the alternates are held on even-numbered years, each time in a different location. The previous most recent workshops of this series took place in Madrid (2000), Tenerife (2002), Paris (2004), Cambridge (2006), Bonn (2008), Shanghai (2010), Barcelona (2012), and Lausanne (2014).

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 core areas for the conference are

(i) Theory and methods: Density-functional theory, time-dependent DFT, many-body techniques for real materials, quantum Monte Carlo, ab-initio molecular dynamics, large scale and multiscale simulations, quantum-chemistry methods.

(ii) Applications: nanoscience, biochemistry and biomaterials, magnetism and spintronics, geophysics, functional materials, surfaces, spectroscopies, catalysis and electrochemistry, chemical reactions and kinetics, materials design.