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physics.chem-ph2022★ 18 cited
Multi-site Reaction Dynamics Through Multi-fragment Density Matrix Embedding
Chenghan Li, Junjie Yang, Xing Zhang +1
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure…
physics.chem-ph2022★ 43 cited
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
Xing Zhang, Garnet Kin-Lic Chan
We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demo…