CPMD Program

The CPMD code is a plane wave/pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. The main characteristics are: works with norm-conserving or ultrasoft pseudopotentials; LDA, LSDA 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; wave function 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.
(Licence Details: Non-profit organizations can download the code upon the acceptance of a licence agreement. For-profit organizations please contact )
Download the CPMD Program.


Regerence: http://psi-k.net/software/