An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

TL;DR

This paper introduces a hybrid method combining Car-Parrinello and Born-Oppenheimer dynamics, significantly accelerating density functional theory simulations and enabling larger-scale ab-initio molecular dynamics with maintained accuracy.

Contribution

A novel approach that merges Car-Parrinello and Born-Oppenheimer methods to improve efficiency and scalability of ab-initio molecular dynamics simulations.

Findings

Achieves 10-100x speedup in simulations

Maintains high accuracy across various materials

Extends feasible simulation scales significantly

Abstract

We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of magnitude has been observed, which allows ab-initio molecular dynamics of much larger time and length scales than previously thought feasible. It will be demonstrated that the dynamics is correctly reproduced and that high accuracy can be maintained throughout for systems ranging from insulators to semiconductors and even to metals in condensed phases. This development considerably extends the scope of ab-initio simulations.