CPMD

CPMD (Car-Parrinello molecular dynamics) is a parallelized plane wave/pseudopotential implementation of density-functional theory, particularly designed for ab-initio molecular dynamics. CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations.

References

• Wanda Andreoni and Alessandro Curioni "New advances in chemistry and materials science with CPMD and parallel computing", Parallel Computing 26 pp. 819-842 (2000)
• Jürg Hutter and Alessandro Curioni "Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code", Parallel Computing 31 pp. 1-17 (2005)