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March 26, 2026Journal of Chemical Theory and Computation0 citations

QC Lab: A Python Package for Quantum–Classical Dynamics

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AKAlex KrotzAGAntonio J. Garzón-RamírezEBEthan Byrd

Key Points

  • The aim is to introduce QC Lab, a Python package for quantum-classical dynamics simulations, enhancing algorithm development.
  • Developed an open-source Python package
  • Implemented a modular design for compatibility
  • Decomposed algorithms and models into reusable tasks
  • Released the first stable version of QC Lab
  • Minimized code redundancy and development efforts
  • Facilitated application to diverse model problems

Abstract

QC Lab is an open-source Python package for quantum-classical (QC) dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates cross-compatibility between algorithms and models. By decomposing algorithms and models into a series of tasks and ingredients that can be substituted and reused, it minimizes development efforts and code redundancy. In this Paper, we introduce the first stable version of QC Lab, and describe its design philosophy.

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Cite This Study

Krotz et al. (2026) studied this question.

synapsesocial.com/papers/69c4cc37fdc3bde448917738https://doi.org/10.1021/acs.jctc.5c01818
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