CP2K
Encyclopedia
CP2K 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).
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT) using a mixed Gaussian and plane waves approach (GPW), classical pair and many-body potentials, semi-empirical (AM1, PM3
PM3 (chemistry)
PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation....
, MNDO
MNDO
MNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier...
, MNDOd, PM6) Hamiltonians, Quantum Mechanics
Quantum mechanics
Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...
/Molecular Mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
(QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).
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).