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We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
We consider states localized by electrostatic potentials in phosphorene using an atomistic tight binding approach. From the results of the tight-binding calculations of the confined states we extract effective masses for the conduction band…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
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 introduce Density Functional Theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local density approximation. We solve numerically the Kohn-Sham system…
We consider the three-dimensional electron gas confined by a strictly two-dimensional homogeneous positive charge density at $z=0$. Within the Hartree-Fock approximation, we study the mode structure in the confined direction in the metallic…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
While it has been recently demonstrated that, for quasi-2D electron gas (Q2DEG) with one filled miniband, the dynamic exchange $f_x$ and Hartree $f_H$ kernels cancel each other in the low-density regime $r_s\rightarrow \infty$ (by half and…
We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We derive an approximate analytic formula for the ground-state energy of the charged anyon gas. Our approach is based on the harmonically confined two-dimensional (2D) Coulomb anyon gas and a regularization procedure for vanishing…