CP2K Open Source Molecular Dynamics

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In this exercise, you will perform ab initio molecular dynamics using Second Generation Car-Parrinello (SGCP) molecular dynamics.

Please cite Phys. Rev. Lett. 98, 066401 , if you use this method.

Published work using SGCP method:

J. Phys. Chem. C 2018, 122, 42, 24068–24076

J. Phys. Chem. Lett. 2020, 11, 9, 3724–3730

Introduction

Second Generation CPMD (2ndG CPMD) is a molecular dynamics method that combines the efficiency of Car-Parrinello MD (CPMD) with the accuracy of Born-Oppenheimer MD (BOMD). It avoids fully self-consistent field (SCF) optimizations at each time step while enabling larger integration steps and maintaining accuracy close to BOMD.

Feature	CPMD	BOMD	2ndG CPMD
———————————-	—————	————–	————————–
SCF at each step	No	Yes	No (predictor-corrector)
Time step	Small (~0.1 fs)	Large (~1 fs)	Large (~1–2 fs)
Conserved quantity preservation	Excellent	Reasonable	Excellent
On Born-Oppenheimer surface	Slightly above	Yes	Very close
Works for small-gap systems	Poor	Good	Good