Related papers: Simple exchange-correlation potential with a prope…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
Exchange interaction has been studied for electrons in coupled quantum dots (QD's) by a configuration interaction method using confinement potentials with different profiles. The confinement potential has been parametrized by a two-centre…
The coupled-channel technique augments a non-relativistic distorted wave born approximation scattering calculation to include a coupling to virtual states from the negative energy region. It has been found to be important in low energy…
We derive high-order terms in the asymptotic expansions of the steady-state voltage potentials in the presence of a finite number of diametrically small inhomogeneities with conductivities different from the background conductivity. Our…
We study the evaluation of layer potentials close to the domain boundary. Accurate evaluation of layer potentials near boundaries is needed in many applications, including fluid-structure interactions and near-field scattering in…
This paper studies the second-order asymptotics of the Gaussian multiple-access channel with degraded message sets. For a fixed average error probability $\varepsilon \in (0,1)$ and an arbitrary point on the boundary of the capacity region,…
We discuss the finite temperature generalized Gaussian effective potential. We put out a very simple relation between the thermal corrections to the generalizedGaussian effective potential and those of the effective potential. We evaluate…
We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike $\pm$ unit…
Colloidal semiconductor nanoplatelets, in which carriers are strongly confined only along one dimension, present fundamentally different excitonic properties than quantum dots, which support strong confinement in all three dimensions. In…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
Quantum correlations are essential to the emergent behaviors of quantum systems, supporting key phenomena such as localization or delocalization of particles, quantum avalanches in many-body localized systems, and quantum information…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We study the asymptotic convergence properties, as the time variable goes to infinity, of trajectories of second-order dissipative evolution equations combining potential with non-potential effects. We exhibit a sharp condition, involving…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
For a class of tight-binding many-electron models on hyper-cubic lattices the equal-time correlation functions at non-zero temperature are proved to decay exponentially in the distance between the center of positions of the electrons and…
Recent work showed that the exact exchange-correlation potential of time-dependent density functional theory generically displays dynamical step structures. These have a spatially non-local and time-non-local dependence on the density in…