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siesta website  

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. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.

The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has had more than 3000 citations.

Required Modules

Parallel (MPI)

  • intel
  • openmpi
  • netcdf (optional: See NetCDF support below)
  • siesta

System Variables


Additional Information

NetCDF Support

A siesta binary with NETCDF support has been built as well and may be accessed as siesta-netcdf. In addition to the modules listed above, you will also need to load the netcdf module to use the version with netcdf support.


If you publish research that uses siesta you must cite it as follows:
J. Phys. Cond. Matt. 14, 2745 (2002))