[Discussion] Can your TS workflow be used for PBC systems?

[QuantumMisaka]

Hi! I'm Sella user and I'm new to see your repo. Can your method be used for PBC systems like chemical bond dissociation on surfaces?

And how can I try your method in the fastest way by using other DFT software as calculator?

[kumaranu]

Hi @QuantumMisaka,

Apologies for the delayed response—I've recently started at a new place and have been a bit busy.

I haven't had the chance to run the code on PBC systems yet, but it should be worth giving it a try. Have you had a chance to run the example scripts available in the repository? The current examples focus on ML-model-based calculators, but you can find examples for DFT-based calculators on the Head-Gordon group's GitHub here.

You might be able to combine these two approaches to achieve your goal. Alternatively, if you’re mainly looking to run Transition State (TS) optimization and IRC calculations using DFT, it might be more useful to use the QuAcc code directly. Here’s the relevant documentation: QuAcc Transition State Optimization.

This is the code we used in our paper for DFT with molecules, but it should work for surfaces as well. Feel free to try it out, and if you encounter any issues, QuAcc’s support team can assist.

Best,
Anup