Related papers: Parameter-free density functional for the correlat…

Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…

Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the system. Combining the octet rule, we…

Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…

A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…

The recent results of [J. Dubail, J.-M. St\'ephan, J. Viti, P. Calabrese, Scipost Phys. 2, 002 (2017)], which aim at providing access to large scale correlation functions of inhomogeneous critical one-dimensional quantum systems -- e.g. a…

The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of…

All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…

The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…

In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

We make use of a simple pair correlated wave function approach to obtain results for the ground-state densities and momentum distribution of a one-dimensional three-body bosonic system with different interactions in a harmonic trap. For…

The thermodynamic potential of an ideal nonrelativistic gas of two-dimensional electrons in crossed uniform magnetic and electric fields is constructed. For low temperatures and very weak electric fields, it is shown that the Hall…

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…

In this paper we present a new approach how to extract polarization-dependent exchange-correlation energy densities for two-dimensional systems from reference densities and energies of quantum dots provided by exact diagonalization.…

With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…

We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…

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…

Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…

The dielectric formalism is used to set up an approximate description of a spatially homogeneous weakly interacting Bose gas in the collision-less regime, which is both conserving and gap-less, and has coinciding poles of the…