Features

PARSEC is optimized for massively parallel computing environment, but it is also compatible with serial machines. A finite-difference approach is used for the calculation of spatial derivatives. Owing to the sparsity of the Hamiltonian matrix, the Kohn-Sham equations are solved by direct diagonalization, with the use of extremely efficient sparse-matrix eigensolvers. Some of its features are:

  • Choice of boundary conditions: periodic (on all three directions), or confined. Notice that confined boundary conditions are really confined: the wave-functions are zero outside some domain.
  • Structural relaxation.
  • Simulated annealing.
  • Langevin molecular dynamics.
  • Polarizability calculations (confined-system boundary conditions only).

    • Development of the code started in the early 1990's and it has been continually improved. In 2004-5, it was completely refurbished, with added features. All source files are written in Fortran 95.

    It has been tested on a variety of different platforms: IBM Power 3 and Power 4, SGI Altix, Cray-Dell Xeon, Itanium, Alpha.