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The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
It is well-known that a delta potential well in 1D has only one bound state but that in 3D it supports an {\it infinite} number of bound states with {\it infinite} binding energy for the lowest level. We show how this also holds for the…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…
The quantum correction to the conductivity have been studied in two types of 2D heterostructures: with doped quantum well and doped barriers. The consistent analysis shows that in the structures where electrons occupy the states in quantum…
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
We address static and dynamical properties of one-dimensional (1D) quantum droplets (QDs) under the action of local potentials in the form of narrow wells and barriers. The QDs are governed by the 1D Gross-Pitaevskii equation including the…
We investigate systems of interacting bosonic particles confined within slab-like boxes of size L^2 x Z with Z<<L, at their three-dimensional (3D) BEC transition temperature T_c, and below T_c where they experience a quasi-2D…
Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do…
We investigate correlation physics in high-density, two-dimensional electron liquids that reside in narrow SrTiO3 quantum wells. The quantum wells are remotely doped via an interfacial polar discontinuity and the three-dimensional (3D)…
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…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We calculate using the Boltzmann transport theory the density dependent mobility of two-dimensional (2D) electrons in GaAs, SiGe and AlAs quantum wells as well as of 2D holes in GaAs quantum wells. The goal is to precisely understand the…
We generated a one-dimensional quantum gas confined in an elongated optical dipole trap instead of 2D optical lattices. The sample, comprising thousands of atoms, spans several hundred micrometers and allows for independent control of…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…