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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Theoretical Solid State Chemistry: theory, modeling, and simulation

Prof. Cristina Díaz,
Prof. Pablo García Fernández,
Prof. Antonio Márquez,

DATE OF EVENT : 08/05/2017       DURATION : 5 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : https://www.cecam.org/workshop-1441.html


Although computer simulation of the electronic structure and properties of solids began decades ago, only recently the solid state methodologies have become sufficiently reliable that their application has resulted in an increasingly important impact on solid state chemistry and physics. The level of this tutorial corresponds to master or doctorate students in areas of physics and chemistry. After two initial days where the fundamentals of theory of the treatment of the electronic structure of solids will be presented to the students, the remaining of the tutorial will be devoted to the examination of specific and hot areas like characterization of chemical bonding in solids and relationship to macroscopic properties, reactivity at solid surfaces, including layered systems and highly correlated oxides, and magnetic properties. The afternoons will be dedicated to practical hand-on tutorials. A large number of computational codes are actively being developed, capable of simulating molecules, pure and defective crystals, surface and transport properties, and reactive processes in the bulk and interfaces. Getting familiar with the different codes and their possibilities requires an adequate training that merges theory and practice in substantial amounts.