Wannier Software Ecosystem Registry

[View on GitHub/register your code]

< Go back to the list of codes


Ab initio engines

General information

Code homepage: https://siesta-project.org/siesta/

Full documentation: https://siesta-project.org/siesta/Documentation/index.html

Source code: https://gitlab.com/siesta-project/siesta

Detailed information

Short description: 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 a basis set of strictly-localized atomic orbitals. 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 methods.