Related papers: Coupled forward-backward trajectory approach for n…
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We develop a theoretical approach to study the transient dynamics and the time-dependent statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling. For this purpose we adapt a recently introduced…
We consider a charged particle which is driven by a time-dependent flux threading a circular ring system. Various approaches including classical treatment, Fourier expansion method, time-evolution method, and Lewis-Riesenfeld method are…
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…
We discuss a non-equilibrium dynamical mean-field framework for simulating inhomogeneous Hubbard models with local disorders. Our approach treats electron interactions and disorders on equal footing, by considering only local dynamical…
The Landau-Lifshitz-Gilbert (LLG) equations are widely used to study spin dynamics in Mott insulators. However, because energy dissipation is typically introduced phenomenologically, its validity for describing nonequilibrium processes and…
A procedure based on the semiclassical approximation for high energy levels is developed to yield solutions to the classical equation of charge motion and to the Bargmann-Michel-Telegdi spin equation. To this end, exact solutions to the…
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…
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…
We propose a method for training dynamical systems governed by Lagrangian mechanics using Equilibrium Propagation. Our approach extends Equilibrium Propagation - initially developed for energy-based models - to dynamical trajectories by…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electron sub-system and the phonon sub-system but also within the electron sub-system. An…
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,…
Capturing non-Markovian dynamics of open quantum systems is generally a challenging problem, especially for strongly-interacting many-body systems. In this work, we combine recently developed non-Markovian quantum state diffusion techniques…
Motivated by experiments on chains of superconducting qubits, we consider the dynamics of a classical Klein-Gordon chain coupled to coherent driving and subject to dissipation solely at its boundaries. As the strength of the boundary…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
We consider a charged particle driven by a time-dependent flux threading a quantum ring. The dynamics of the charged particle is investigated using classical treatment, Fourier expansion technique, time-evolution method, and…