Related papers: Non-Adiabatic Quantum Molecular Dynamics with Deta…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
Adiabatic evolution is an emergent design principle for time modulated metamaterials, often inspired by insights from topological quantum computing such as braiding operations. However, the pursuit of classical adiabatic metamaterials is…
A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of…
During recent years the interest to dynamics of quantum systems has grown considerably. Quantum many body systems out of equilibrium often manifest behavior, different from the one predicted by standard statistical mechanics and…
We explore the idea that non-equilibrium steady states breaking detailed balance are obtained by deforming trajectories (lines in space-time) that have been sampled in a reference system with stochastic dynamics obeying detailed balance,…
The precise characterization of dynamics in open quantum systems often presents significant challenges, leading to the introduction of various approximations to simplify a model. One commonly used strategy involves Markovian approximations,…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
A comprehensive comparison of quantum evolution between the quantum and classical mechanically motion of nuclei in a finite-dimensional quantum chemistry model is presented. A modified version of Tavis-Cummings-Hubbard model with two…
Non-Hermitian systems are widespread in both classical and quantum physics. The dynamics of such systems has recently become a focal point of research, showcasing surprising behaviors that include apparent violation of the adiabatic theorem…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
We introduce non-adiabatic semiclassical dressed states for a quantum system interacting with an electromagnetic field of variable amplitude and phase, and presence of dumping. We also introduce a generalized adiabatic condition, which…
There are a number of tasks in quantum information science that exploit non-transitional adiabatic dynamics. Such a dynamics is bounded by the adiabatic theorem, which naturally imposes a speed limit in the evolution of quantum systems.…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
The nonequilibrium dynamics of a quantum dot with electron-phonon interactions described by a generalized Holstein model is presented. A combination of methodologies including the reduced density matrix formalism, the multilayer…
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails to capture the open-system nature of the…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
The exact stochastic decomposition of non-Markovian dissipative quantum dynamics is combined with the time-dependent semiclassical initial value formalism. It is shown that even in the challenging regime of moderate friction and low…