Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond

Xing Zhang; Garnet Kin-Lic Chan

doi:10.1063/5.0118200

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arXiv · 2207.13836

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond

Xing Zhang·Garnet Kin-Lic Chan

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Abstract

We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.

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Xing Zhang, Garnet Kin-Lic Chan. 2022-07-28. Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond. https://doi.org/10.1063/5.0118200

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