What is "Siesta"?

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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It is mainly used for linear-scaling ab-initio calculations for large and complex systems. At present, both serial and MPI-parallel versions of the program are installed, but the parallel version encounters problems which we are working to resolve.