相关论文: Ehrenfest statistical dynamics in chemistry: study…
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we…
We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its…
Decoherence serves as a major obstacle to achieving higher efficiency in all quantum technologies. Thus, controlling and mitigating decoherence is currently an active research direction. In this work, we experimentally manipulate…
In this paper we develop a picture of Quantum Mechanics based on the description of physical observables in terms of expectation value functions, generalizing thus the so called Ehrenfest theorems for quantum dynamics. Our basic technical…
When a quantum nonlinear system is linearly coupled to an infinite bath of harmonic oscillators, quantum coherence of the system is lost on a decoherence time-scale $\tau_D$. Nevertheless, quantum effects for observables may still survive…
One key challenge in the study of nonadiabatic dynamics in open quantum systems is to balance computational efficiency and accuracy. Although Ehrenfest dynamics (ED) is computationally efficient and well-suited for large complex systems, ED…
Quantum entanglement manifests as a distinctive correlation between particles that transcends classical boundaries when their quantum states cannot be described independently. On the other hand, as quantum systems interact with their…
We study dynamics of quantum open systems, paying special attention to those aspects of their evolution which are relevant to the transition from quantum to classical. We begin with a discussion of the conditional dynamics of simple…
Quantum dynamics (e.g., the Schr\"odinger equation) and classical dynamics (e.g., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. The difference between both worlds is due to the…
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…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
Quantum dynamics (i.e., the Schr\"odinger equation) and classical dynamics (i.e., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. In this paper we first show that the hybrid…
The definition of a consistent evolution equation for statistical hybrid quantum-classical systems is still an open problem. In this paper we analyze the case of Ehrenfest dynamics on systems defined by a probability density and identify…
We show that it is possible to explain the quantum measurement process within the framework of quantum mechanics without any additional postulates. The key concept of the theory is decoherence, which appears as an inherent characteristic of…
Ehrenfest Dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable computational cost. Among other possibilities, it allows for…
Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used families of approaches in these settings are friction…
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories,…
In spite of the innumerable attempts to resolve the quantum measurement problem, almost since its beginning a century ago, a satisfactory solution still remains elusive. However, after the advent of quantum entanglement leading to…
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we develop and contrast trajectory-based nonadiabatic dynamics…
The eigenstate decoherence hypothesis (EDH) asserts that each individual eigenstate of a large closed system is locally classical-like. We test this hypothesis for a heavy particle interacting with a gas of light particles. This system is…