A multi-scale code for flexible hybrid simulations

TL;DR

This paper presents a flexible multi-scale simulation framework that integrates classical and quantum mechanical codes within ASE, enabling efficient and customizable hybrid simulations with minimal coding effort.

Contribution

It introduces a versatile implementation for combining various classical and quantum codes in ASE, including a framework for adding classical force fields via LAMMPS.

Findings

Enables mixing of classical and quantum codes in ASE

Allows efficient hybrid simulations with minimal coding

Supports integration of classical force fields using LAMMPS

Abstract

Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale computations using the Atomistic Simulation Environment (ASE). This implementation can mix classical codes like LAMMPS and the Density Functional Theory-based GPAW. Any combination of codes linked via the ASE interface however can be mixed. We also introduce a framework to easily add classical force fields calculators for ASE using LAMMPS, which also allows harnessing the full performance of classical-only molecular dynamics. Our work makes it possible to combine different simulation codes, quantum mechanical or classical, with great ease and minimal coding effort.