SIESTA
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a free and open-source software package for performing electronic structure calculations of materials using density functional theory (DFT). It is particularly well-suited for simulating materials containing large numbers of atoms, such as nanomaterials and surfaces.
SIESTA uses a localized basis set approach that reduces the computational cost of DFT calculations by approximating the electronic wavefunction using a small number of basis functions centered around each atom. This allows SIESTA to efficiently simulate systems containing thousands of atoms with reasonable accuracy.
SIESTA is actively developed and maintained by a team of researchers at the Universidad Autónoma de Madrid in Spain, and is available as a free download under an open-source license. It is widely used in the fields of material science, chemistry, and physics for studying a wide range of materials, including metals, semiconductors, and biological molecules.
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