Oprogramowanie do zastosowań akademickich - SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms)

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a software program and method used for first-principles materials simulations. It performs efficient DFT-based electronic structure calculations and molecular dynamics, allowing researchers to simulate large systems by using strictly-localized atomic orbitals. Purpose: It simulates the properties of molecules, solids, surfaces, and nanostructures. Key Features: It calculates total energies, forces, stress, band structures, and electron density. It also supports spin-polarized calculations, molecular dynamics (Nose thermostat), and electron transport using non-equilibrium Green's function (NEGF) formalism. Methodology: SIESTA employs the standard Kohn-Sham self-consistent density functional method (using LDA or GGA approximations) and utilizes norm-conserving pseudopotentials. Efficiency: Due to its linear scaling (O(N)) behavior with system size, it is highly efficient for large, complex systems with thousands of atoms. Alternatively, the use of more complete and accurate bases achieves accuracies comparable to those of standard plane wave calculations, with competitive performance. SIESTA is widely used by researchers in materials science, chemistry, and biology