Related papers: Quantum Mechanical Hysteresis and the Electron Tra…
Heisenberg-type spin models in the limit of a low number of excitations are useful tools to study basic mechanisms in strongly correlated and magnetic systems. Many of these mechanisms can be experimentally tested using ultracold atoms.…
This chapter takes a microscopic view of quantum tunneling of magnetization (QTM) in single-molecule magnets (SMMs), focusing on the interplay between exchange and anisotropy. Careful consideration is given to the relationship between…
We develop a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes, which are at the basis of solar energy harvesting in biological systems and photovoltaic materials. Our model enables to analyze…
We study the unitary time evolution of a simple quantum Hamiltonian describing two harmonic oscillators coupled via a three-level system. The latter acts as an engine transferring energy from one oscillator to the other and is driven in a…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The Marcus theory expression for the rate of non-adiabatic electron transfer is widely used across a range of physical conditions. Although Marcus theory defines the reorganization energy classically, here we show that the reorganization…
The theory of energy transfer dynamics of a pair of donor and acceptor molecules located in the plasmonic hot spots is developed by means of the master equation approach and the electromagnetic Green's tensor technique. A nonlocal effect…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
Many biological electron transfer (ET) reactions are mediated by metal centres in proteins. NADH:ubiquinone oxidoreductase (complex I) contains an intramolecular chain of seven iron-sulphur (FeS) clusters, one of the longest chains of metal…
Quantum energy teleportation (QET) has been studied in continuum field theory and in lattice many-body systems, but the relation between the two within a single interacting model is still not well understood. To address this question, we…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
The energetic landscape of charge transfer (CT) states at the interface of electron donating and electron accepting domains in organic optoelectronic devices is crucial for their performance. Central questions -- such as the role of static…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Machine learning has recently been applied and deployed at several light source facilities in the domain of Accelerator Physics. We introduce an approach based on machine learning to produce a fast-executing model that predicts the…
By integrating molecular optomechanics with molecular switches, we propose a scheme for a molecular quantum heat engine that operates autonomously through hysteretic feedback without external driving or modulation. Through a comparative…
We discuss electron scattering in a one-dimensional delta barrier potential with either time-dependent coupling constant (classical model) or a coupling constant that is linear in a boson coordinate (quantum model). We find an exact…
A quantum master equation (QME) is derived for the many-body density matrix of an open current-carrying system weakly coupled to two metal leads. The dynamics and the steady-state properties of the system for arbitrary bias are studied…
The transport in complex multiple quantum well heterostructures is theoretically described. The model is focused on quantum cascade detectors, which represent an exciting challenge due to the complexity of the structure containing 7 or 8…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…