Related papers: Efficient Semiclassical Evaluation of Electronic C…
The question of whether sunlight induces coherent dynamics in biological systems is under debate. Here we show, on the basis of an exact fully quantum mechanical treatment, that thermal light induces excited-state coherences in matter…
We develop an efficient package for the simulation of nuclear magnetic resonance spin echo experiments to study the effects of strong electronic spin correlations on the dynamics of the nuclear spin ensemble. A mean-field model is used to…
Coherent electronic transport in single-molecule junctions is investigated in the Coulomb blockade regime. Both the transmission phase and probability are calculated for junctions with various contact symmetries. A dramatic suppression of…
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…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
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 past decade has witnessed tremendous progress in the theoretical and computational tools that produce our understanding of nuclei. A number of microscopic calculations of nuclear electroweak structure and reactions have successfully…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
We have investigated the dynamics of the electron-nuclei coupled system in quantum dots. The bunching of results of the electron spin measurements and the revival in the conditional probabilities are salient features of the nuclear spin…
Polyatomic molecules provide complex internal structures that are ideal for applications in quantum information science, quantum simulation, and precision searches for physics beyond the Standard Model. A key feature of polyatomic molecules…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
The development of emerging technologies in quantum optics demands accurate models that faithfully capture genuine quantum effects. Mature semiclassical approaches reach their limits when confronted with quantized electromagnetic fields,…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
Molecular polaritons are hybrid states of photonic and molecular character that form when molecules strongly interact with light. Strong coupling tunes energy levels and importantly, can modify molecular properties (e.g. photoreaction…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The observability of electronic coherence in electron transfer reactions is discussed. We show that under appropriate circumstances large-amplitude oscillations can be found in the electronic occupation probabilities. The initial…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
We have developed a quantum-quasiclassical computational scheme for quantitative treating of the nonseparable quantum-classical dynamics of the 6D hydrogen atom in a strong laser pulse. In this approach, the electron is treated quantum…
Ultracold atomic physics experiments offer a nearly ideal context for the investigation of quantum systems far from equilibrium. We describe three related emerging directions of research into extreme non-equilibrium phenomena in atom traps:…