When will ABACUS support using the non-equilibrium Green's function (NEGF) to calculate the conductance of molecular devices?

[caicaixiao672-lab]

Background

Currently, software capable of large-scale quantum transport calculations (like the commercial software ATK) is highly expensive. As a domestic open-source software, filling this gap will greatly strengthen the ecosystem and international influence of independently developed computational tools.

Describe the solution you'd like

As far as I know, the DeePTB software can perform conductance calculations by reading the Hamiltonian output from a Hamiltonian model trained using ABACUS, and it should also be able to directly read the Hamiltonian from ABACUS for these calculations.

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.

[mohanchen]

Thanks! We have plans to do so.