High performance ab Initio Molecular Dynamics with CP2K

Ab initio molecular dynamics (AIMD) is an important simulation method applied to understand systems encountered in chemistry and biochemistry, as well as in physics and materials science. It provides means to study complex systems undergoing chemical reactions or phase transitions, as occurring in systems under extreme conditions, or previously unknown compositions. With their seminal work Roberto Car and Michele Parrinello created the field of ab initio molecular dynamics. Car–Parrinello molecular dynamics (CPMD) describes a specific algorithm for the efficient and stable combination of MD with the Kohn-Sham density functional approach. Initially, AIMD or first-principles MD were as synonyms to CPMD. The methodology was used for the simulation of liquids and solutions, phase transitions in condensed matter, or chemical reactions in enzymes. Nowadays, the vast majority of AIMD simulations are making use of these BOMD methods. At the same time, an alternative approach was developed that unifies the best of CPMD and BOMD with the established Langevin dynamics method. Beside combing the efficiency of CPMD with the accuracy of BOMD, this 2nd generation CPMD method (SGCP) has distinct advantages for the simulation of small band gap and metallic systems. CP2K is an open-source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems.