Siesta - Gitlab

 

A first-principles materials simulation code using DFT. Homepage: https://siesta-project.org/siesta

 

 

SIESTA is a program for efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids in the framework of Density-Functional Theory (DFT). 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.

The main web page for the project is at icmab.es/siesta.

Further information:

• Siesta development is multi-pronged, with stable, beta, and various other branches with the latest features. A guide to the different versions can be found in the project wiki.

• TranSiesta is now part of the executable, see the documentation for details.

• The LaTeX source for the manual is in Docs/siesta.tex. Assuming you have a working Tex/LaTeX installation, you can type make final to generate a pdf file. Alternatively, manuals in pdf can be found in the Documentation section of the main web page.

• Tutorial material can be found also in the Documentation section of the main web page.

For bug reports, and other code suggestions, please follow the guidelines in the file Docs/REPORTING_BUGS

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