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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.

Its main characteristics are:
  • It uses the standard Kohn-Sham selfconsistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations.
  • Uses norm-conserving pseudopotentials in its fully nonlocal (Kleinman-Bylander) form.
  • The basis set is a very general and flexible linear combination of numerical atomic orbitals (LCAO). It allows arbitrary angular momenta, multiple-zeta, polarized and off-site orbitals.
  • Projects the electron wavefunctions and density onto a real-space grid in order to calculate the Hartree and exchange-correlation potentials and their matrix elements.
  • Besides the standard Rayleigh-Ritz eigenstate method, it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale linearly with the number of atoms. Simulations with several hundred atoms are feasible with modest workstations.
  • It is written in Fortran90. In particular, memory is allocated dynamically, so there is no need to recompile the program when the problem size changes.
  • It may be compiled for serial or parallel execution (under MPI).

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