Description

As the official webpage states, 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 a basis of localized atomic orbitals.

Among its features are

• Total and partial energies.

• Atomic forces and stress tensor.

• Electric dipole moment, Dielectric polarization

• Atomic, orbital, and bond populations (Mulliken).

• Electron density, band structure, local and orbital-projected density of states

• Geometry relaxation, Molecular dynamics, Phonons;

• Spin polarized calculations (collinear or not).

• Real-time Time-Dependent Density Functional Theory (TDDFT).

Module

Example job scripts