pasqal-io/qex
JAX-based differentiable Kohn-Sham Density Functional Theory implementation for training quantum(-enhanced) neural exchange-correlation functionals.
This project helps computational chemists and materials scientists by enabling the development and testing of advanced quantum-enhanced models for calculating electronic structure. It takes in atomic configurations and, through a hybrid quantum-classical approach, outputs more accurate predictions of exchange-correlation functionals for chemical systems. Researchers in quantum chemistry, particularly those exploring novel Density Functional Theory (DFT) approaches, would use this.
Use this if you are a researcher focused on developing and evaluating quantum-enhanced neural networks for electronic structure calculations within the Kohn-Sham Density Functional Theory framework.
Not ideal if you need a black-box, ready-to-use software for routine electronic structure calculations without engaging in model development and training.
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Last pushed
Jan 29, 2026
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