Related papers: Stability of bound states in multi-component DFT i…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
We unravel the existence and stability properties of one-dimensional droplets arising in genuine two-component particle imbalanced bosonic mixtures under the influence of a weak harmonic confinement. A plethora of miscible droplet phases is…
The internal stability of the electron has been debated for a century at both the classical and the quantum level. Recently, a local force density balance was established for the 1s electron in the H atom, based on the energy-momentum…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…
It is shown that the electron density functional correlation functional satisfies an equation that links the N-electron and (N-1)-electron densities of the same adiabatically scaled Hamiltonian of the interacting electron system.
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
We investigate the particle and kinetic energy densities of harmonically trapped fermion gases at zero temperature in arbitrary dimensions. We derive analytically a differential equation connecting these densities, which so far have been…
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A…
We study the one-dimensional nonlinear Schr\"odinger equation with the cubic-quintic combination of attractive and repulsive nonlinearities, and a trapping potential represented by a delta-function. We determine all bound states with a…
An approach to achieve nuclear fusion utilizing the formation of high densities of electrons and neutrals is described. The profusion of low energy electrons provides high dynamic electric fields that help reduce the Coulomb barrier in…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…
Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations…
We consider the spectral and dynamical properties of quantum systems of $n$ particles on the lattice $\Z^d$, of arbitrary dimension, with a Hamiltonian which in addition to the kinetic term includes a random potential with iid values at the…