Related papers: Multi-State Trajectory Approach to Non-Adiabatic D…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
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…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
Markov state models (MSMs) are a powerful tool to analyze and coarse-grain complex dynamical data into interpretable kinetic processes. This capability is particularly important in heterogeneous catalysis, where a medley of reactants and…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
Adiabatic evolutions find widespread utility in applications to quantum state engineering, geometric quantum computation, and quantum simulation. Although offering robustness to experimental imperfections, adiabatic processes are…
The Landau--Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation.…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
Multi-squeezed states, also known as generalized squeezed states, are valuable quantum non-Gaussian resources, because they can feature non-classical properties such as large phase-space Wigner negativities. In this work, we introduce a…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
We introduce an alternative way to derive the generalized form of the master equation recently presented by J. P. Pekola et al. [Phys. Rev. Lett. 105, 030401 (2010)] for an adiabatically steered two-level quantum system interacting with a…
The dynamics of a periodically driven system whose time evolution is governed by the Schr\"{o}dinger equation with non-Hermitian Hamiltonians can be perfectly stable. This finding was only obtained very recently and will be enhanced by many…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
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",…
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…
The supervised machine learning (ML) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC).…