SIESTA

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).