相关论文: Density functional theory and optimal transportati…
We prove that, in the large-dimension limit, the high-density correlation energy $\Ec$ of two opposite-spin electrons confined in a $D$-dimensional space and interacting {\em via} a Coulomb potential is given by $\Ec \sim -1/(8D^2)$ for any…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
We report a fully microscopic theory for transconductivity, or, equivalently, momentum transfer rate, of Coulomb coupled electron systems. We use the Kubo linear response formalism, and our main formal result expresses the transconductivity…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We present the results of precise correlated-electron calculations on the monomer lattices of the organic charge-transfer solids $\kappa$-(BEDT-TTF)$_2$X for 32 and 64 molecular sites. Our calculations are for band parameters corresponding…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
We investigated the peculiarities of non-equilibrium charge configurations in the system of two strongly coupled quantum dots (QDs) weakly connected to the reservoirs in the presence of Coulomb correlations. We revealed that total electron…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
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…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
This paper intents to present the state of art and recent developments of the optimal transportation theory with many marginals for a class of repulsive cost functions. We introduce some aspects of the Density Functional Theory (DFT) from a…
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…
Ab-initio correlation results for an idealized high Tc-compound are compared to density functional (DF) calculations for the same system. It is shown that and why the DF-charge distribution is wrong. The largest deficiency arises for the…