相关论文: An Empirical Charge Transfer Potential with Correc…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the charge dependence is derived, valid at all interaction…
Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into…
We study bulk recombination in a medium with energetic disorder by using the multiple trapping (MT) model under continuous irradiation with excitation light. Charge densities are shown to obey power law as a function of the intensity of…
Electrification of transport is a key strategy in reducing carbon emissions. Many countries have adopted policies of complete but gradual transformation to electric vehicles (EVs). However, mass EV adoption also means a spike in load (kW),…
Similar to the hybridization of three atoms, three coupled resonators interact to form bonding, anti-bonding and non-bonding modes. The non-bonding mode enables an electromagnetic induced transparency like transfer of energy. Here the…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
Covariate balance is a conventional key diagnostic for methods used estimating causal effects from observational studies. Recently, there is an emerging interest in directly incorporating covariate balance in the estimation. We study a…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
In this work, we present an explanation of the electric charge quantization based on a semi-classical model of electrostatic fields. We claim that in electrostatics, an electric charge must be equal to a rational multiple of the elementary…
We define a characteristic energy density based on the measurement of the two first moments of the extrinsic injected power smoothed over time. Using the stationarity, we show that this definition characterizes an energy per degrees freedom…
The increasing penetration of electric vehicles (EVs) can provide substantial electricity to the grid, supporting the grids' stability. The state space model (SSM) has been proposed as an effective modeling method for power prediction and…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
Quantum energy transfer in a chain of two-level (spin) units, connected at its ends to two thermal reservoirs, is analyzed in two limits: (i) In the off-resonance regime, when the characteristic subsystem excitation energy gaps are larger…
It is well understood that various alternatives are available within EM theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic…
The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different…
A new method for investigating relaxation phenomena for charge carriers hopping between localized tail states has been developed. It allows us to consider both charge and energy {\it dispersive} transport. The method is based on the idea of…
A model (further referred to as the enhanced vector-based model or EVM) for elastic bonds in solids, composed of bonded particles is presented. The model can be applied for a description of elastic deformation of rocks, ceramics, concrete,…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
Materials in which heat and entropy can be transmitted by directed ballistic pulses can trigger new approaches to energy transduction in solids. We predict that a ballistic energy transfer mode, with heat propagation governed by a wave…