SIESTA (computer program)

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA uses strictly localized basis sets and the implementation of linear-scaling algorithms. Accuracy and speed can be set in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as the plane-wave and all-electron methods. SIESTA's backronym is the Spanish Initiative for Electronic Simulations with Thousands of Atoms. Since 13 May 2016, with the 4.0 version announcement, SIESTA is released under the terms of the GPL open-source license. Source packages and access to the development versions can be obtained from the DevOps platform on GitLab. The latest version, Siesta 5.4.2, was released on 16 December 2025.

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA uses strictly localized basis sets and the implementation of linear-scaling algorithms. Accuracy and speed can be set in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as the plane-wave and all-electron methods. SIESTA's backronym is the Spanish Initiative for Electronic Simulations with Thousands of Atoms. Since 13 May 2016, with the 4.0 version announcement, SIESTA is released under the terms of the GPL open-source license. Source packages and access to the development versions can be obtained from the DevOps platform on GitLab. The latest version, Siesta 5.4.2, was released on 16 December 2025. TranSIESTA/TBTrans module with any number of electrodes N>=1 On-site Coulomb corrections (DFT+U) Description of strongly localized electrons, transition metal oxides Spin-orbit coupling (SOC) Topological insulator, semiconductor structures, and quantum-transport calculations NEB (Nudged Elastic Band) (interfacing with LUA) ==References== Postprint is available at .

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