相关论文: An Empirical Charge Transfer Potential with Correc…
We investigate the one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the…
A process of energy transfer is demonstrated in non-equilibrium charged particle beams with anisotropy and space charge. Equipartitioning of energy between available degrees of freedom occurs in just a few betatron wavelengths, without halo…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
A fully operational loss-free quantum battery requires an inherent control over the energy transfer process, with the ability of keeping the energy retained with no leakage. Moreover, it also requires a stable discharge mechanism, which…
Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…
The rapid development of optical technologies and applications revealed the critical role of point defects affecting device performance. One of the powerful tools to study influence of defects on charge capture and recombination processes…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Presently, the main methods for describing a non-equilibrium charge-transporting steady state are based on time-evolving it from the initial zero-current situation. An alternative class of theories would give the statistical non-equilibrium…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
The first of this two-paper series proposes and elaborates a concept of electric vehicle (EV)-based e-mobility system. To this end, models designed to reap the benefits of EVs' flexibility in the literature almost exclusively consider…
A strong electromagnetic field interacting with an electron system generates both the Rabi oscillations and the Stark splitting of the electron density. Changing of the electron density gives rise to nonadiabatic effects due to existence of…
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…
Energy-based models (EBMs) are a powerful class of probabilistic generative models due to their flexibility and interpretability. However, relationships between potential flows and explicit EBMs remain underexplored, while contrastive…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
Extending a previous study of the velocity autocorrelation function (VAF) in a simulated Lennard-Jones fluid to cover higher-density and lower-temperature states, we show that the recently demonstrated multiexponential expansion allows for…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
Simulation of a system consisted of free particle bouncing on a vertically vibrated based is performed. Two different states, which are steady and unsteady energy transfer state are found. The vibrating based is hold at constant vibration…