Related papers: Exchange-correlation potentials for multi-orbital …
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
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…
The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
We predict large regions of the charge stability diagram using a multi-band and multi-electron configuration interaction model of a double quantum dot system. We account for many-body interactions within each quantum dot using full…
For two prototype systems, we calculate the exact exchange-correlation kernels $f_{\mathrm{xc}}(x,x',\omega)$ of time-dependent density functional theory. $f_{\mathrm{xc}}$, the key quantity for optical absorption spectra of electronic…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
Multiband superconductivity gives rise to a rich landscape of possible pairing states. Here we study superconductivity in the multiband extension of the Hatsugai-Kohmoto model, an exactly solvable model of correlated electrons with…
Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one…
The two-orbital Hubbard model with the Hund coupling is investigated in a metallic phase close to the Mott insulator. We calculate the one-particle spectral function and the optical conductivity within dynamical mean field theory, for which…
We present a theoretical framework for evaluating effective interactions between localized spins mediated by itinerant electrons in double-exchange models. Performing the expansion with respect to the spin-dependent part of the electron…
We study the quantum computational power of a generic class of anisotropic solid state Hamiltonians. A universal set of encoded logic operations are found which do away with difficult-to-implement single-qubit gates in a number of quantum…
We calculate the low-temperature spectral function of the symmetric single impurity Anderson model using a recently proposed dynamical exchange-correlation (xc) field formalism. The xc field, coupled to the one-particle Green's function, is…
One of the few exact results for the description of the time-evolution of an inhomogeneous, interacting many-particle system is given by the Harmonic Potential Theorem (HPT). The relevance of this theorem is that it sets a tight constraint…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
We derive a method to study the phase diagram for high temperature superconductors (HTCS). Our starting point is the Hubbard Hamiltonian with a weak attractive interaction to obtain the formation of bound pairs. We consider this attractive…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
Strong electronic correlations are often associated with the proximity of a Mott insulating state. In recent years however, it has become increasingly clear that the Hund's rule coupling (intra-atomic exchange) is responsible for strong…
We calculate the exchange coupling J between electrons in a double-well potential in a two-dimensional semiconductor environment within the Heitler-London (HL) approach. Two functional forms are considered for the double-well potential. We…