Related papers: Nonadiabatic Quantum Dynamics with Frozen-Width Ga…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
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 formalism, allowing to treat electron-nuclear systems in…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic…
The operation of near-term quantum technologies requires the development of feasible, implementable, and robust strategies of controlling complex many body systems. To this end, a variety of techniques, so-called "shortcuts to adiabaticty",…
The study of non-equilibrium dynamics is one of the most important challenges of modern quantum many-body physics, in relationship with fundamental questions in quantum statistical mechanics, as well as with the fields of quantum simulation…
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) decoherence in the trajectory surface hopping method and the inability…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
We present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction of a parametric quantum Hamiltonian in…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
We investigate the quantum mechanics of a single particle constrained to move along an arbitrary smooth reference curve by a confinement that is allowed to vary along the waveguide. The Schr\"odinger equation is evaluated in the adapted…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
Quantum walks function as essential means to implement quantum simulators, allowing one to study complex and often directly inaccessible quantum processes in controllable systems. In this contribution, the notion of a driven Gaussian…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
Nonadiabatic holonomic quantum computation has received increasing attention due to the merits of both robustness against control errors and high-speed implementation. A crucial step in realizing nonadiabatic holonomic quantum computation…
We consider the nonadiabatic energy fluctuations of a many-body system in a time-dependent harmonic trap. In the presence of scale-invariance, the dynamics becomes self-similar and the nondiabatic energy fluctuations can be found in terms…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
The propagation of ultrafast pulses in dispersion-engineered waveguides, exhibiting strong field confinement in both space and time, is a promising avenue towards single-photon nonlinearities in an all-optical platform. However, quantum…