Related papers: Understanding Detailed Balance for an Electron-Rad…
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…
The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one and three dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three…
The optical response of an electronic two-level system (TLS) coupled to an incident continuous wave (cw) electromagnetic (EM) field is simulated explicitly in one dimension by the following five approaches: (i) the coupled Maxwell-Bloch…
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…
We consider the dynamics of interacting quantum and classical systems in the Heisenberg representation. Unlike the usual construction in standard quantum mechanics, mixed quantum-classical systems involve the interplay of unitary operators…
Far out-of-equilibrium many-body quantum dynamics in isolated systems necessarily generate interferences beyond an Ehrenfest time scale, where quantum and classical expectation values diverge. Of great recent interest is the role these…
Quantum and classical systems can consistently be coupled via non-unitary time-irreversible mechanisms. In this paper we characterize which kind of corresponding dynamics converge in the stationary regime to a thermal hybrid state, that is,…
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
The computational challenges posed by many-particle quantum systems are often overcome by mixed quantum-classical (MQC) models in which certain degrees of freedom are treated as classical while others are retained as quantum. One of the…
We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…
We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems, by generalizing the application of mixed quantum-classical dynamics techniques. We employ the multi-trajectory…
Quantum thermodynamics aims to explore quantum features to enhance energy conversion beyond classical limits. While significant progress has been made, the understanding of caloric potentials in quantum systems remains incomplete. In this…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We find that the quantum-classical correspondence in integrable systems is characterized by two time scales. One is the Ehrenfest time below which the system is classical; the other is the quantum revival time beyond which the system is…
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…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…