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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

EMTCCM School on theoretical Solid State Chemistry

Prof. Maria Teresa Barriuso Pérez, Cantabria
Prof. Victor Luaña Cabal, Oviedo
Prof. Antonio Marquez, Sevilla

DATE OF EVENT : 12/05/2014       DURATION : 5 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza


The tutorial will cover the fundamentals and the practical use of state-of-the-art codes for the calculation of the electronic structure of bulk solids, surfaces, and defects and impurities in solids. This include applications in thermodynamical properties, phase transitions, temperature and pressure effects, magnetic and spectroscopic properties, and surface properties including reactivity on and at surfaces. Ab initio molecular dynamics is also discussed briefly. That is the content of the main theoretical and practical sessions, grouped into 6 and 5 subjects, respectively.