9 citations · 13 across the 3 of their papers we have counts for
3 papers
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…
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…
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…