The CPMD code, distributed free of charge to non-profit organizations, is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. On this web, manual(PDF) and manual(Postscript) are available.

The main characteristics are: works with norm conserving or ultrasoft pseudopotentials; LDA, LSD and the most popular gradient correction schemes; free energy density functional implementation; isolated systems and system with periodic boundary conditions; k-points; molecular and crystal symmetry; wavefunction optimization: direct minimization and diagonalization; geometry optimization: local optimization and simulated annealing; molecular dynamics: constant energy, constant temperature and constant pressure; path integral MD; response functions; excited states; many electronic properties.

contact

email: cpmd@cpmd.org