Related papers: How to correct Ehrenfest nonadiabatic dynamics in …
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Suppressing undesired nonunitary effects is a major challenge in quantum computation and quantum control. In this work, by considering the adiabatic dynamics in presence of a surrounding environment, we theoretically and experimentally…
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional…
Utilizing operational dynamic modeling [Phys. Rev. Lett. 109, 190403 (2012); arXiv:1105.4014], we demonstrate that any finite-dimensional representation of quantum and classical dynamics violates the Ehrenfest theorems. Other peculiarities…
We present a new, computationally inexpensive method for the calculation of reduced density matrix dynamics for systems with a potentially large number of subsystem degrees of freedom coupled to a generic bath. The approach consists of…
Accessing the physical mechanisms behind non-Markovian phenomena in open quantum dynamics requires the study of the statistical properties of the joint system-environment dynamics. This is impossible at the level of the reduced dynamics of…
Transport properties of open chaotic ballistic systems and their statistics can be expressed in terms of the scattering matrix connecting incoming and outgoing wavefunctions. Here we calculate the dependence of correlation functions of…
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,…
The eigenvalue of a non-Hermitian Hamiltonian often forms a self-intersecting Riemann surface, leading to a unique mode conversion phenomenon when the Hamiltonian evolves along certain loop paths around an exceptional point (EP). However,…
Quantum and classical systems evolving under the same formal Hamiltonian $H$ may dramatically differ after the Ehrenfest timescale $t_E \sim \log(\hbar^{-1})$, even as $\hbar \to 0$. Coupling the system to a Markovian environment results in…
The entropic dynamics (ED) approach to quantum mechanics is ideally suited to address the problem of measurement because it is based on entropic and Bayesian methods of inference that have been designed to process information and data. The…
Ergodicity is a fundamental requirement for a dynamical system to reach a state of statistical equilibrium. On the other hand, it is known that in slow-fast systems ergodicity of the fast sub- system impedes the equilibration of the whole…
Relativistic kinematics is usually considered only as a manifestation of pseudo-Euclidean (Lorentzian) geometry of space-time. However, as it is explicitly stated in General Relativity, the geometry itself depends on dynamics, specifically,…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
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…