Related papers: Thawed Gaussian Ehrenfest dynamics at conical inte…
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often…
Unitary circuits subject to repeated projective measurements can undergo an entanglement phase transition (EPT) as a function of the measurement rate. This transition is generally understood in terms of a competition between the scrambling…
We outline the general features of the conventional mean-field theory for the description of Bose-Einstein condensates at near zero temperatures. This approach, based on a phenomenological model, appears to give excellent agreement with…
We study the curvature-induced bound states and the coherent transport properties for a particle constrained to move on a truncated cone-like surface. With longitudinal hard wall boundary condition, the probability densities and spectra…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
Energy loss in collisions of charged projectiles with many-electron systems can be dealt with in time-dependent density functional theory by invoking Ehrenfest's theorem for the time evolution of expectation values of observables. We derive…
A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…
We investigate the nonequilibrium dynamics of the weak-coupling Hubbard-Holstein model after a sudden switch-on of the electron-phonon interaction within nonequilibrium dynamical mean-field theory (DMFT). Using the self-consistent Migdal…
A systematic investigation of the microscopic conditions stabilizing itinerant ferromagnetism of correlated electrons in a single-band model is presented. Quantitative results are obtained by quantum Monte Carlo simulations for a model with…
We apply transition state theory to coupled Gaussian wave packets and calculate thermal decay rates of Bose-Einstein condensates with additional long-range interaction. The ground state of such a condensate is metastable if the contact…
Nascent quantum computers motivate the exploration of quantum many-body systems in nontraditional scenarios. For example, it has become natural to explore the dynamics of systems evolving under both unitary evolution and measurement. Such…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
By projecting the stochastic mean-field dynamics on a suitable collective path during the entrance channel of heavy-ion collisions, expressions for transport coefficients associated with relative distance are extracted. These transport…
In these lecture notes, partly based on a course taught at the Karpacz Winter School in March 2014, we explore the close connections between non-adiabatic response of a system with respect to macroscopic parameters and the geometry of…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
A known limitation of time-dependent mean-field approaches is a lack of quantum tunneling for collective motions such as in sub-barrier fusion reactions. As a first step toward a solution, a time-dependent model is considered using a…
Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is…
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…