Related papers: Simple exchange-correlation potential with a prope…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
The weak localization correction and the mesoscopic fluctuations of the polarizability and the capacitance of a small disordered sample are studied systematically in 2D and 3D geometries. While the grand canonical ensemble calculation gives…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a potential. Exactness is illustrated on several model systems (harmonic oscillator, particle in a box, and Poschl-Teller well). Its order-by-order…
We systematically compute the effective short-range potentials arising from second order QCD-diagrams related to bound states of quarks, antiquarks, and gluons. Our formalism relies on the assumption that the exchanged gluons are massless,…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
We derive and describe a very accurate variational scheme for the ground state of the system of a few ultra-cold bosons confined in one-dimensional traps of arbitrary shapes. It is based on assumption that all inter-particle correlations…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals and quantum tunneling amplitudes. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$…
We show by a numerical procedure that a short-range interaction $u$ induces extended two-particle states in a two-dimensional random potential. Our procedure treats the interaction as a perturbation and solve Dyson's equation exactly in the…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…