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“both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.” https://siesta-project.org/siesta/About/overview.html |
Description
Module
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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).