Related papers: Mixed Quantum-Classical Electrodynamics: Understan…
Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…
We describe coupled electron-phonon systems semiclassically - Ehrenfest dynamics for the phonons and quantum mechanics for the electrons - using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump…
The dynamics of a quantum system coupled to a classical environment and subject to constraints that drive it out of equilibrium is described. The evolution of the system is governed by the quantum-classical Liouville equation. Rather than…
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…
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…
Representation of classical dynamics by unitary transformations has been used to develop unified description of hybrid classical-quantum systems with particular type of interaction, and to formulate abstract systems interpolating between…
We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…
We consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type $\widehat{H}(q,p)=H_C(q,p)\boldsymbol{1}+H_I(q,p)\widehat\sigma_z$. This type of systems…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
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 process-theoretic approach to electrodynamics based on persistent Kac-type stochastic processes is developed. Finite-velocity stochastic propagation is taken as primary, while relativistic wave equations arise as emergent descriptions…
We consider an Ehrenfest approximation for a particle in a double-well potential in the presence of an external environment schematized as a finite resource heat bath. This allows us to explore how the limitations in the applicability of…
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…
In this work, we use a mixed quantum-classical (mean-field) many-body approach for simulating the quantum dynamics of excitons and exciton-polaritons beyond the single-excitation subspace. We combine the multitrajectory Ehrenfest approach,…
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,…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
The thawed Gaussian Ehrenfest dynamics is a single-trajectory method that partially includes both nuclear quantum and electronically nonadiabatic effects by combining the thawed Gaussian wavepacket dynamics with Ehrenfest dynamics. First,…