most citedComputing excited states of molecules using normalizing flows

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physics.atm-clus2025

Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators

Andrey Yachmenev, Emil Vogt, Álvaro Fernández Corral +1

We present an automated framework for constructing Taylor series expansions of rovibrational kinetic and potential energy operators for arbitrary molecules, internal coordinate sys…