Skip to content

Algorithm for SCF solver including stability analysis #296

@MarcoEckhoff

Description

@MarcoEckhoff

To run an SCF calculation until the stability analysis succeeds, we currently need to configure an entire workflow. Since this workflow follows a standard protocol and is valuable for many applications, it would make sense to provide it as a built-in algorithm. Doing so would significantly enhance the user-friendliness.

A challenging test case for the algorithm is N₂ at an interatomic distance of 4.2 Bohr. The expected total energy is −108.7750566671 Hartree.

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request
    No fields configured for Feature.

    Projects

    No projects

    Milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions