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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It uses self-consistent density functional theory (DFT) for the calculation of the electronic structure. In addition to this, it offers options to modify the nuclear variables, such as molecular dynamics simulations, optimisation and phonon calculations. It uses a linear combination of atomic orbitals (LCAO) as basis set. There is a choice of direct solver or iterative solver for the eigenvalue problem. The iterative solver scales linear with the number of atoms. Siesta has been optimised for the use on APAC National Facility Altix system.

Siesta is distributed from here
Software documentation is available online from the software developers' site.


NCI users have access to several releases of SIESTA, such as


Since version 4.0, the SIESTA developers have decided to change the licensing conditions for the code. From now on, SIESTA will be released under the GPL open-source license. For more details please refer to this official announcement by SIESTA developers. This means that no software group membership is required for use of if this version of SIESTA, as it is open to all.