Related papers: Effective quantum reorganization energy for electr…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
A novel method of coherent manipulation of the electron tunneling in quantum-dots is proposed, which utilizes the quantum interference in nonadiabatic double-crossing of the discrete energy levels. In this method, we need only a smoothly…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
The time-development of photoexcitations in molecular aggregates exhibits specific dynamics of electronic states and vibrational wavefunction. We discuss the dynamical formation of entanglement between electronic and vibrational degrees of…
Understanding compressible turbulence is critical for modeling atmospheric, astrophysical, and engineering flows. However, compressible turbulence poses a more significant challenge than incompressible turbulence. We present a novel…
The basic features of the dynamics of open quantum systems, such as the dissipation of energy, the decay of coherences, the relaxation to an equilibrium or non-equilibrium stationary state, and the transport of excitations in complex…
We develop perturbative methods to study and control dynamical phenomena related to exceptional points in Non-Hermitian systems. In particular, we show how to find perturbative solutions based on the Magnus expansion that accurately…
Rate processes with dynamical disorder are investigated within a simple framework provided by unidirectional electron transfer (ET) with fluctuating transfer rate. The rate fluctuations are assumed to be described by a non-Markovian…
We explore the classical dynamics of two interacting rotating dipoles that are fixed in the space and exposed to an external homogeneous electric field. Kinetic energy transfer mechanisms between the dipoles are investigated varying both…
We explore the behavior in time of the energy exchange between a system of interest and its environment, together with its relationship to the non-Markovianity of the system dynamics. In order to evaluate the energy exchange we rely on the…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Nonadiabatic dressed states of a quantum system interacting with an external electromagnetic field and the environment are presented. The relevant matrix elements within the specified states are found. A closed form expression of the…
We introduce a probability current analysis of excitation energy transfer between states of an open quantum system. Expressing the energy transfer through currents of excitation probability between the states in a site representation…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
In classical physics there is a well-known theorem in which it is established that the energy per degree of freedom is the same. However, in quantum mechanics due to the non-commutativity of some pairs of observables and the possibility of…