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@troyvvgroup Van Voorhis group

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    5 repositories

    • quemb

      Public
      QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
      Python
      •
      Apache License 2.0
      •4•8•40•11•Updated Aug 5, 2025Aug 5, 2025

    • fock_bkrr

      Public
      A custom implementation of Kernel Ridge Regression for predicting converged Fock matrices from SAD guesses
      Python
      •0•2•0•0•Updated Jun 24, 2025Jun 24, 2025

    • troyvvgroup.github.io

      Public
      SCSS
      •
      MIT License
      •0•0•1•0•Updated Jun 16, 2025Jun 16, 2025

    • qd_ml

      Public
      A collection of classifiers trained on DFT calculations to predict structural trap sites in quantum dots
      Python
      •0•1•0•0•Updated May 29, 2025May 29, 2025

    • mixed-basis-be

      Public
      mixed-basis bootstrap embedding calculations based on QuEmb
      Python
      •0•3•1•0•Updated Apr 16, 2025Apr 16, 2025