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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) 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.
The code has been optimised for the use on HPCx. The parallelisation of the direct solver has been changed from 1 dimensional processor grid to a 2 dimensional processor grid. This gives a massive boost to the performance when using a larger number of processors. Starting from version 2.0, these changes have been incorporated into the source of SIESTA as distributed by the developers.
On the service machine we have SIESTA 2.0.1 installed.
HPCx users holding a valid academic license in their own name may access the installed SIESTA. Licenses can be obtained from the SIESTA website. If you hold a valid license please contact the HPCx help desk and we will give you access to the executable.
The SIESTA userguide is available from the SIESTA website.
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