Related papers: Energy vs. density on paths toward more exact dens…
We show, in several important and general cases, that a low variational energy density of a trial state is possible even when the trial state represents a different phase from the ground state. Specifically, we ask whether the ground state…
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…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
A systematic investigation of even-even superheavy elements in the region of proton numbers $100 \leq Z \leq 130$ and in the region of neutron numbers from the proton-drip line up to neutron number $N=196$ is presented. For this study we…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We show by a statistical analysis of high-resolution scanning tunneling microscopy (STM) experiments, that the interpretation of the density of electron charge as a statistical quantity leads to a conflict with the Heisenberg uncertainty…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
We apply density functional theory to study the freezing of superfluid {$^{4}\rm{He}$}, charged bosons and charged fermions at zero temperature. We employ accurate Quantum Monte Carlo data for the linear response function in the uniform…
The nuclear symmetry energy, which describes the energy difference of per proton and neutron in nuclear matter, has been extensively studied within the last two decades. Around saturation density, both the value and the slope of the nuclear…
The motion of charged particles in a crystal in the axial channeling regime can be both regular and chaotic. The chaos in quantum case manifests itself in the statistical properties of the energy levels set. These properties have been…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
An analytic expansion of the exact one-electron momentum density of the Hooke's atom is derived for the case k = 1/4. Electron correlation is shown to have opposite effects on the momentum density, compared with the Moshinsky's atom, but is…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
The spectroscopic quality of covariant density functional theory has been accessed by analyzing the accuracy and theoretical uncertainties in the description of spectroscopic observables. Such analysis is first presented for the energies of…
Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…