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ABACUS v3.0.0 is available for download!




Release Note

This update focuses on new AI-assisted algorithms: the machine learning assisted functional model DeePKS, the feature of generating machine learning atomic interaction potential functions with DP-GEN, and the interface with DeepH which generates Hamiltonian based on machine learning methods. In addition, ABACUS implements new features such as Meta-GGA and Stochastic Density Functional Theory (SDFT). ABACUS has also made significant efficiency optimizations. In addition, a brand-new documentation website will further enhance the user experience.

Feature Updates

  • Feature: add the output of .cube file in LCAO out_chg calculation

  • Feature: add xc_temperature input keyword for finite T functionals

  • Feature: output H/S matrix into a sub dir in md calculation 


    More information about latest updates (e.g. Refactor, Bug fix and Documentation) can be found on our Github or Gitee repositories