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We study the charge-density dynamics within the two-dimensional extended Hubbard model in the presence of long-range Coulomb interaction across the metal-insulator transition point. To take into account strong correlations we start from…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
Based on a selfconsistent theory of localization we study the electron transport properties of a disordered system in the framework of the Anderson model on a Bethe lattice. In the calculation of the dc conductivity we separately discuss…
Nonreciprocal transport in uniform systems has attracted great research interest recently and the existing theories mainly focus on the diffusive regime. In this study, we uncover a novel scenario for nonreciprocal charge transport in the…
The effect of fluctuations on the conductivity of ion channels is investigated. It is shown that modulation of the potential barrier at the selectivity site due to electrostatic amplification of charge fluctuations at the channel mouth…
We theoretically investigate charge transport through electronic bands of a mesoscopic one-dimensional system, where inter-band transitions are coupled to a confined cavity mode, initially prepared close to its vacuum. This coupling leads…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
Cell migration is fundamental to development, tissue organization, immune response, and disease progression. Amoeboid motility is distinguished by rapid motion and strongly fluctuating cell shapes, reflecting the intrinsically nonlinear…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
Origin of linear instability resulting in rotating sheared accretion flows has remained a controversial subject for long. While some explanations of such non-normal transient growth of disturbances in the Rayleigh stable limit were…
We investigate the subtle effects of diffuse charge on interfacial kinetics by solving the governing equations for ion transport (Nernst-Planck) with realistic boundary conditions representing reaction kinetics (Butler-Volmer) and…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
We have studied the peculiarities of electron transport in one-dimensional (1D) disordered chain at the presence of correlations between on-site interaction and tunneling integrals. In the considered models the disorder in host-lattice…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
In partially ionized plasma, where ions can be in different ionization states, each charge state can be described as a different fluid for the purpose of multi-ion collisional transport. In the case of two charge states, transport pushes…
A solid ionic conductor with cation conductivity in the interelectrode region is studied. Due to their large size, the anions are considered fixed and form a homogeneous neutralizing electric background. The model can be used to describe…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…