相关论文: Structure-Dynamics Relation in Physically-Plausibl…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
Properties of transport of molecular motors are investigated. A simplified model based on the concept of Brownian ratchets is applied. We analyze a stochastic equation of motion by means of numerical methods. The transport is systematically…
Within the frame of quantum dissipation theory, we develop a new hierarchical equations of motion theory, combined with the small polaron transformation. We fully investigate the electron transport of a single attractive impurity system…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
In this study, we examine the dynamics of a one-dimensional Frenkel-Kontorova chain consisting of nanosize clusters (the ''particles'') and photochromic molecules (the ''bonds''), and being subjected to a periodic substrate potential.…
Imaging technique is applied to two-proton correlation functions to extract quantitative information about the space-time properties of the emitting source and about the fraction of protons that can be attributed to fast emission…
We show that the correlated stochastic fluctuation of the friction coefficient can give rise to long-range directional motion of a particle undergoing Brownian random walk in a constant periodic energy potential landscape. The occurrence of…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
Spin crossover (SCO) complexes are highly promising candidates for a myriad of potential applications in room-temperature electronics; however, as it stands, establishing a clear connection between their spin-state switching and transport…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We investigate the spectral and transport properties of many-body quantum systems with conserved charges and kinetic constraints. Using random unitary circuits, we compute ensemble-averaged spectral form factors and linear-response…
We provide an intuitive platform for engineering exciton transfer dynamics. We show that careful consideration of the spectral density, which describes the system-bath interaction, leads to opportunities to engineer the transfer of an…
Graded Al-doped ZnO layers, constituted by a mesoporous forest like system evolving into a compact transparent conductor, were synthesized by Pulsed Laser Deposition with different morphology to study the correlation with functional…
This paper explores the dynamics of current and the quantum transport factor in a fermionic system with a central oscillator interacting with two fermionic reservoirs at different temperatures. We derive the master equation for the system…
The population transfer dynamics of model donor-bridge-acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Forster theories of quantum transport.…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
In this review, we examine particle transport in strongly turbulent three-dimensional (3D) magnetized plasmas, characterized by intense (large-amplitude) magnetic field fluctuations. Such environments naturally give rise to a network of…
The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling…
We investigate the effect of periodic driving by an external field on systems with attractive pairing interactions. These include spin systems (like the ferromagnetic XXZ model) as well as ultracold fermionic atoms described by the…