Related papers: How to correct Ehrenfest nonadiabatic dynamics in …
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…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
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…
Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) still suffers from the curse of dimensionality. In this study, we propose a novel MCE-HEOM method, which…
We show that in the few-excitation regime the classical and quantum time-evolution of the inhomogeneous Dicke model for N two-level systems coupled to a single boson mode agree for N>>1. In the presence of a single excitation only, the…
We study the semiclassical Ehrenfest trajectories in open quantum systems. We first derive in explicit form the Fokker-Planck equation that governs the time evolution of the mixing measure for a Gaussian mixture. Then, we embed the…
We study stochastic evolution equations describing the dynamics of open quantum systems. First, using resolvent approximations, we obtain a sufficient condition for regularity of solutions to linear stochastic Schroedinger equations driven…
We show that, during adiabatic evolution, any changes in entanglement can be attributed to a succession of avoided energy level crossings at which eigenvalues swap their eigenvectors. These swaps mediate the generation and redistribution of…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
Generative modeling via stochastic processes has led to remarkable empirical results as well as to recent advances in their theoretical understanding. In principle, both space and time of the processes can be discrete or continuous. In this…
Entropic dynamics (ED) is a general framework for constructing indeterministic dynamical models based on entropic methods. ED has been used to derive or reconstruct both non-relativistic quantum mechanics and quantum field theory in curved…
Sampling from an unnormalized probability distribution is a fundamental problem in machine learning with applications including Bayesian modeling, latent factor inference, and energy-based model training. After decades of research,…
We investigate entanglement between electronic and nuclear degrees of freedom for a model nonadiabatic system. We find that entanglement (measured by the von Neumann entropy of the subsystem for the eigenstates) is large in a statistical…
A wide class of non-Markovian completely positive master equations can be formulated on the basis of quantum collisional models. In this phenomenological approach the dynamics of an open quantum system is modeled through an ensemble of…
We report an example of a many-body system, derived from the double kicked top (DKT), with non-chaotic yet mean-ergodic dynamics that displays \textit{strong} eigenstate thermalization hypothesis (ETH) in the quantum regime. The analysis…
Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy conservation via the introduction of the CTMQC-E algorithm.…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…