Plugin-ARTn (pARTn) documentation!

GitLab repository.

Introduction

Activation-Relaxation Technique nouveau (ARTn) is a method for finding transition states, i.e. saddle points of Potential Energy Surfaces (PES), and the associated minima. It is an open-ended method, which means only the initial structure is needed to perform the exploration. More details can be found in the associated References.

The plugin-ARTn (pARTn) code unifies original ARTn software into a single library, which makes it possible to perform the ARTn saddle point exploration within various Energy/Force engines with minimal coding effort.

Engine interfaces

Currently, pARTn can be used with:

• Quantum ESPRESSO: Install pARTn for Quantum ESPRESSO;

• LAMMPS: Install pARTn for LAMMPS;

• Siesta: Install pARTn for Siesta;

• VASP 5.4.4: Install pARTn for VASP 5.4.4;

It is also possible to Use pARTn with a non-supported E/F engine, with a slight coding effort.

User Guide

• Installation
• Input Parameters
• Output
• Tutorials & How-to
• Troubleshooting
• Examples

Programmer Guide

• Plugin Philosophy
• pARTn Extension
• Navigating the source
• Contribute to pARTn

References

• 7. 20. Barkema, N. Mousseau, 1996, https://doi.org/10.1103/PhysRevLett.77.4358

• 18. Malek, N. Mousseau, 2000, https://doi.org/10.1103/PhysRevE.62.7723

• 8. Kallel, et al., 2010, https://doi.org/10.1103/PhysRevLett.105.045503

• 13. 3. Marinica, et al., 2011, https://doi.org/10.1103/PhysRevB.83.094119

• 13. Trochet, et al., 2015, https://doi.org/10.1103/PhysRevB.91.224106

• 1. Jay, et al., 2020, https://doi.org/10.1021/acs.jctc.0c00541

• 1. Jay, et al., 2022, https://doi.org/10.1016/j.commatsci.2022.111363

• 13. Gunde, et al., 2024 https://doi.org/10.1063/5.0210097

• 13. Poberznik, et.al., 2024 https://doi.org/10.1016/j.cpc.2023.108961