3 papers
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…
physics.chem-ph2025
Transferability and interpretability of vibrational normalizing-flow coordinates
Emil Vogt, Álvaro 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.chem-ph2023
Computing excited states of molecules using normalizing flows
Yahya Saleh, Álvaro Fernández Corral, Emil Vogt +3
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describin…