Download SIESTA 4.1.5 Ab initio molecular dynamics simulations

August 14, 2021| Chemist
Download SIESTA

SIESTA software free download is tool in computational chemistry  to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

SIESTA uses the standard method of the Cohen-Sham self-consistent density function in Alternated Density Approaches (LDA-LSD) or Generalized Slope (GGA). In the new versions of this software, a function has been implemented and designed that can also describe van der Waals interactions. The software uses quasi-sustained potentials in a completely non-positional form Kleinman-Bylander.

Key features of SIESTA software

  • Total and partial energies
  • Atomic forces
  • Tension tensor
  • Electric dipole moment
  • Electron density
  • And the structure, under the cell of fixed or variable units
  • Molecular dynamics at constant temperature (Nose thermostat)
  • Variable cell dynamics (Parrinello-Rahman)
  • Collinear or not calculations
  • Inverted space points
  • Density of alternating and orbital modes
  • COOP and COHP curves for chemical bond analysis
  • Dielectric polarization
  • Vibrations (Phonon)
  • Strip structure

Download SIESTA

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Categories: Chemistry Software

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