186 citations · 855 across the 17 of their papers we have counts for
18 papers
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersection
Lea M. Ibele, Federica Agostini
We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dy…
Exact Factorization Adventures: A Promising Approach for Non-bound States
Evaristo Villaseco Arribas, Federica Agostini, Neepa T. Maitra
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF)…
Ultrafast dynamics with the exact factorization
Federica Agostini, E. K. U. Gross
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting a…
Quantum-classical nonadiabatic dynamics of Floquet driven systems
Marco Schirò, Florian G. Eich, Federica Agostini
We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formali…
The Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
Graeme H. Gossel, Federica Agostini, Neepa T. Maitra
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the…
On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we…
The adiabatic limit of the exact factorization of the electron-nuclear wave function
F. G. Eich, Federica Agostini
We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic…
An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics
Basile F. E. Curchod, Federica Agostini, E. K. U. Gross
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how non…
Quantum-Classical Non-Adiabatic Dynamics: Coupled- vs. Independent-Trajectory Methods
Federica Agostini, Seung Kyu Min, Ali Abedi +1
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherenc…
Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new for…
A coupled-trajectory quantum-classical approach to decoherence in non-adiabatic processes
Seung Kyu Min, Federica Agostini, E. K. U. Gross
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of th…
Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes
Federica Agostini, Seung Kyu Min, E. K. U. Gross
In the context of the exact factorization of the electron-nuclear wave function, the coupling between electrons and nuclei beyond the adiabatic regime is encoded (i) in the time-de…
Maximum probability domains for the analysis of the microscopic structure of liquids
Federica Agostini, Giovanni Ciccotti, Andreas Savin +1
We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures…
Classical nuclear motion coupled to electronic non-adiabatic transitions
Federica Agostini, Ali Abedi, E. K. U. Gross
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order appr…
The exact forces on classical nuclei in non-adiabatic charge transfer
Federica Agostini, Ali Abedi, Yasumitsu Suzuki +3
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential…
Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion
Ali Abedi, Federica Agostini, E. K. U. Gross
We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently propos…
Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: A fresh look at non-adiabatic processes
Federica Agostini, Ali Abedi, Yasumitsu Suzuki +1
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E…
Steps in the exact time-dependent potential energy surface
Ali Abedi, Federica Agostini, Yasumitsu Suzuki +1
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TD…