83 citations · 741 across the 20 of their papers we have counts for
20 papers
A Semiclassical Gaussian Wavepacket Method for Non-Adiabatic Molecular Dynamics
Lorenzo Bocchi, Jia-Xi Zeng, Michele Ceotto
We introduce two non-adiabatic semiclassical methods that employ two coupled Gaussian wavepackets, each one traveling on a separate diabatic potential energy surface. The wavepacke…
Machine Learning for Vibrational Spectroscopy via Divide-and-Conquer Semiclassical Initial Value Representation Molecular Dynamics with Application to N-Methylacetamide
Michele Gandolfi, Alessandro Rognoni, Chiara Aieta +2
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introduced. The subdivision criterion is based on Liouville's theorem, i.e. best prese…
Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Chiara Aieta, Gianluca Bertaina, Marco Micciarelli +1
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we hav…
Improved semiclassical dynamics through adiabatic switching trajectory sampling
Riccardo Conte, Lorenzo Parma, Chiara Aieta +2
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward n…
Reduced Rovibrational Coupling Cartesian Dynamics for Semiclassical Calculations: Application to the Spectrum of the Zundel Cation
Gianluca Bertaina, Giovanni Di Liberto, Michele Ceotto
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first s…
Semiclassical vibrational spectroscopy with Hessian databases
Riccardo Conte, Fabio Gabas, Giacomo Botti +2
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of…