CP2K

CP2K (pronounced /ˈsiːˈpiːˈtuːˈkeɪ/) is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).
See also

* Density functional theory
* Quantum chemistry computer programs

Key Papers

* Lippert, G; Hutter, J; Parrinello, M.; A hybrid Gaussian and plane wave density functional scheme.;Mol. Phys., 92 (3), 477-487 (1997).
* Lippert, G; Hutter, J; Parrinello, M.;The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations.; Theo. Chem Acc., 103 (2), 124-140 (1999).
* Laino, T; Mohamed, F; Laio, A; Parrinello, M.; An efficient real space multigrid QM/MM electrostatic coupling.; J. Chem. Theory and Comp. 1 (6), 1176-1184 (2005).
* Laino, T; Mohamed, F; Laio, A; Parrinello, M.; An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations.; J. Chem. Theory and Comp., 2 (5), 1370-1378 (2006).

External links

Chemistry Encyclopedia