相关论文: The exact forces on classical nuclei in non-adiaba…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We study directed transport in periodically forced scattering systems in the regime of fast and strong driving where the dynamics is mixed to chaotic and adiabatic approximations do not apply. The model employed is a square potential well…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
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…
An elementary excitation in an aggregate of coupled particles generates a collective excited state. We show that the dynamics of these excitations can be controlled by applying a transient external potential which modifies the phase of the…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…
The decoupling and freeze-out of energetic nuclear collisions is analysed in terms of transparent semi-classical decoupling formulae. They provide a smooth transition and generalise frequently employed instantaneous freeze-out procedures.…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…
Energy transfer plays a vital role in many natural and technological processes. In this work, we study the effects of mechanical motion on the excitation transfer through a chain of interacting molecules with application to biological…
The trajectory of motion of a scattering electron in the Coulomb potential from the wave function of the Schroedinger equation is presented in two ways, spherical polar coordinates and Temple coordinates, and is compared with each other and…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
We numerically investigate the quantum transport in a coupled kicked rotors with the $\mathcal{PT}$-symmetric potential. We find that the spontaneous $\mathcal{PT}$-symmetry breaking of wavefunctions emerges when the amplitude of the…
Motivated by neutron scattering experiments, we investigate the decay of the fidelity with which a wave packet is reconstructed by a perfect time-reversal operation performed after a phase space displacement. In the semiclassical limit, we…
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We study the dynamics of a one-dimensional classical particle in a space and time dependent potential with randomly chosen parameters. The focus of this work is a quasi-periodic potential, which only includes a finite number of Fourier…
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…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Independent particle model in nuclear physics assumes that the nucleon in the nucleus moves in the average (mean field) potential generated by all other nucleons. This chapter gives a short overview of basic features of the independent…