Related papers: An Empirical Charge Transfer Potential with Correc…
Charge transport is a revealing probe of the quantum properties of materials. Strong interactions can blur charge carriers resulting in a poorly understood "quantum soup". Here we study the conductivity of the Fermi-Hubbard model, a testing…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
We study the one-dimensional quarter-filled extended Hubbard model with an alternating transfer integral. In the strong-dimerization limit the charge part is described by the quantum Ising model which shows the two-dimensional Ising…
The entanglement and resonance energy transfer between two-level quantum emitters are typically limited to sub-wavelength distances due to the inherently short-range nature of the dipole-dipole interactions. Moreover, the entanglement of…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
The transfer of charge between different regions of a phase-coherent mesoscopic sample is investigated. Charge transfer from a side branch quantum dot into a ring changes the persistent current through a sequence of plateaus of diamagnetic…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
We study the the transport properties of multiterminal ballistic graphene samples, concentrating on the conductance matrix, fluctuations and cross-correlations. Far away from Dirac point, the current is carried mostly by propagating modes…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
The electron transfer kinetics of mixed-valence systems is studied via solving the eigen-structure of the two-state non-adiabatic diffusion operator for a wide range of electronic coupling constants and energy bias constants. The calculated…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
A novel formulation of the electron energy relaxation terms is presented here, which is applicable to plasma flows and discharges wherein the electron temperature could be higher or lower than the gas temperature. It is demonstrated that…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
The roles of the vibration motions played in the excitation energy transfer process are studied. It is found that a strong coherent transfer in the hybrid system emerges when the detuning between the donor and the acceptor equals the…
We provide an architecture for a multimode quantum battery (QB) based on the framework of continuous variable (CV) systems. We examine the performance of the battery by using a generic class of multimode initial states whose parameters can…