PARSEC

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PARSEC is a package designed to perform electronic structure calculations of solids and molecules using density functional theory (DFT). The acronym stands for Pseudopotential Algorithm for Real-Space Electronic Calculations. It solves the Kohn-Sham equations in real space, without the use of explicit basis sets.

One of the strengths of this code is that it handles non-periodic boundary conditions in a natural way, without the use of super-cells. Its development started in early 1990's with James Chelikowsky (now at the University of Texas), Yousef Saad and collaborators at the University of Minnesota. The code is freely available under the GNU GPL. Currently, its public version is 1.1. Some of the physical/chemical properties calculated by this code are: Kohn-Sham band structure, atomic forces, static susceptibility, magnetic dipole moment.

[edit] See also

• Density functional theory

[edit] External links

• http://www.ices.utexas.edu/parsec