Hitchhiker's guide to second-generation Car-Parrinello ab-initio molecular dynamics

TL;DR

This paper provides a practical guide for implementing a second-generation Car-Parrinello ab-initio molecular dynamics method within the CP2K/Quickstep code, demonstrated on liquid water at ambient conditions.

Contribution

It offers a practical implementation guide for a new Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, focusing on application details.

Findings

Successful simulation of liquid water at ambient conditions

Practical implementation details for the CP2K/Quickstep code

Validation of the method's applicability to real systems

Abstract

In a recent letter [T. D. K\"uhne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007)], we outlined a new Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Here, we provide a guide to performing actual calculations using our method and demonstrate this on liquid water at ambient conditions. We do not go into methodological details beyond those necessary for applying this approach, but focus on practical details pertinent to our particular implementation within the CP2K/Quickstep code [T. D. K\"uhne et al., J. Chem. Phys. 152, 194103 (2020)].