siesta

Summary

Source: https://gitlab.com/siesta-project/siesta
License: GPL v3
Path: /software/siesta/
Documentation: https://docs.siesta-project.org/projects/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.

Using siesta

siesta is installed as a mamba environment with openmpi under /software/siesta/.Expand PATH or simply use the module:

module load maxwell siesta