GEMC module for studing catalyst evolution under operando conditions

[Compound0515]

Background

In recent years, the focus of research in surface catalysis has increasingly shifted towards understanding catalyst evolution under operando conditions. However, within this intricate heterogeneous environment, the research landscape may present numerous local minima, rendering traditional methodologies less effective. Consequently, developing a global optimization algorithm to efficiently identify global minima is of paramount importance. Simultaneously, Grand Canonical Monte Carlo (GCMC) and Gibbs Ensemble Monte Carlo (GEMC) methods have proven highly effective for investigating gas-solid systems, thereby facilitating the exploration of the system's phase diagram.

Describe the solution you'd like

I anticipate that the GCMC and GEMC modules will be capable of autonomously executing simulations and post-processing tasks, including the appropriate configuration of relevant keywords to facilitate users in studying the system's phase diagram, among other functionalities.
Hopefully, the prompt launch of the GCMC and GEMC modules would significantly benefit ABACUS users, providing them with a formidable research tool for theoretical computational studies in surface catalysis. Furthermore, these enhancements will substantially elevate the reputation of ABACUS as well.

Task list only for developers

• Notice possible changes of behavior
• Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• Review and understand the proposed feature and its importance.
• Research on the existing solutions and relevant research articles/resources.
• Discuss with the team to evaluate the feasibility of implementing the feature.
• Create a design document outlining the proposed solution and implementation details.
• Get feedback from the team on the design document.
• Develop the feature following the agreed design.
• Write unit tests and integration tests for the feature.
• Update the documentation to include the new feature.
• Perform code review and address any issues.
• Merge the feature into the main branch.
• Monitor for any issues or bugs reported by users after the feature is released.
• Address any issues or bugs reported by users and continuously improve the feature.

[QuantumMisaka]

@Compound0515 Excellent discussion! I'm also looking forward to it.

But as a DFT calculator, ABACUS itself is hard to integrate this method I think (even Monte Carlo itself may need some effect), I consider the collabration of ABACUS-DP-DPGEN-ASE is better.