Related papers: State Space Path Integrals for Electronically Nona…
We investigate time-dependent electron transfer (ET) in benchmark donor-bridge-acceptor systems. For the small bridge sizes studied, we obtain results far different from the perturbation theory which underlies scattering-based approaches,…
We introduce a classical potentiostatic feedback mechanism that attenuates the dissipation in a quantum system arising from coupling to the surrounding thermodynamic bath, preserving the inter-state interference in an electronic excitation…
Galvanostatic Intermittent Titration Technique (GITT) is widely used to evaluate solid-state diffusion coefficients in electrochemical systems. However, the existing analysis methods for GITT data require numerous assumptions, and the…
We calculate the rate of non-radiative, Forster-type energy transfer (ET) from an excited epitaxial quantum well (QW) to a proximal monolayer of semiconductor nanocrystal quantum dots (QDs). Different electron-hole configurations in the QW…
We develop a method of stochastic differential equation to simulate electron acceleration at astrophysical shocks. Our method is based on It\^{o}'s stochastic differential equations coupled with a particle splitting, employing a skew…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly…
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics…
We investigate the correspondence between a non-equilibrium ensemble defined via the distribution of phase-space paths of a Hamiltonian system, and a system driven into a steady-state by non-equilibrium boundary conditions. To discover…
Many chemical reactions can be formulated in terms of particle diffusion in a complex energy landscape. Transition path theory (TPT) is a theoretical framework for describing the direct (reaction) pathways from reactant to product states…
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact master equation derived with the path integral method in the fermion coherent-state representation.…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
Electromagnetically induced transparency (EIT) enables coherent light-matter storage, forming the basis of photonic quantum memories that are essential for scalable quantum networks and distributed quantum computing. However, accelerating…
Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition…
We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer…
Does electron transfer (ET) kinetics within a single-electron trajectory description always coincide with the ensemble description? This fundamental question of ergodic behavior is scrutinized within a very basic semi-classical…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…
Excited-state intramolecular proton transfer (ESIPT) is a fundamental photochemical process in which photoexcitation induces proton transfer within a molecule, leading to the formation of a tautomeric excited state. It was observed…
We theoretically analyze the Photosystem II reaction center using a quantum master equation approach, where excitonic and charge-transfer rates are computed at the Redfield and F\"orster levels with realistic spectral densities. The focus…