Registered 2016-01-21 by Alberto Garcia

A first-principles materials simulation code using DFT

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.

Latest stable release:

Guide to versions:

4.0: Stable series, appropriate for most users.
4.1: Series with new features (LDA+U, Spin-orbit, new TranSiesta/TBTrans...) *Beta version*
trunk: Development series, subject to instabilities as new features are added.

Other versions for testing as-yet unmerged features:

Series with PSML support:

Project information

Siesta Maintainers
Alberto Garcia

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trunk series is the current focus of development.

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Latest version is 4.1-b4
released on 2018-11-07

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