2017 activities poster available here

The 2017 ZCAM program is ready

The 2016 ZCAM program is now finished!

Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón


Prof. Emilio Artachoo, UPV, San Sebastian
Prof. Alberto Garcia, Icmab-Csic
Prof. Goerg Huhs, BSC
Prof. Georg Huhs, BSC
Prof. Javier Junquera, Univ Cantabria
Prof. Jose Soler, UAM

DATE OF EVENT : 16/06/2014       DURATION : 4 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-0-1087.html


SIESTA is both a method and its computer program implementation,
to perform efficient electronic structure calculations and ab initio molecular
dynamics simulations of molecules and solids. It is based on density
functional theory (DFT), using pseudopotentials and atomic-like orbitals
as basis sets. The program is quite flexible and it is used by a large
community that applies it to very varied situations in physics, materials
science, chemistry, biology, geology, nanosciences, and engineering.

In addition to structure determination and electronic structure
the program gives access to varied properties, including elastic and
vibrational, optical etc. It also routinely performs first-principles molecular
dynamics simulations, allowing the study of liquids, soft matter and
non-equilibrium situations. The linear-scaling capabilities of the method
allow very efficient DFT calculations. The code is freely accessible under an
academic license to academic researchers.

This school is introductory and aimed to beginners or not very experienced
users. The main part of the course will address the main use of Siesta
as DFT program, including tutorials on pseudopotentials and basis sets.
It will also provide insights into the inner workings of the code, so as to
be able to make sensible use of the technical approximations involved.
It will include the basics of molecular dynamics that can be used in Siesta,
and a description on its parallelisation strategy, in addition to practicalities
on adequate compilation of the code for parallel machines.