A JAX-based automatic differentiation framework, Vibrojet, constructs Taylor-expanded rovibrational Hamiltonians in sum-of-products form and demonstrates convergent vibrational energies for H2CO and NH3.
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Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators
A JAX-based automatic differentiation framework, Vibrojet, constructs Taylor-expanded rovibrational Hamiltonians in sum-of-products form and demonstrates convergent vibrational energies for H2CO and NH3.