2 papers
physics.chem-ph2025
Transferability and interpretability of vibrational normalizing-flow coordinates
Emil Vogt, Ãlvaro Fernández Corral, Yahya Saleh +1
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recen…
physics.atm-clus2025
Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators
Andrey Yachmenev, Emil Vogt, Ãlvaro 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…