Related papers: Deviations from piecewise linearity in the solid-s…
The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We study the structure and elastic energy of the ground states of crystalline caps conforming to a spherical surface. These ground states consist of positive disclination defects in structures spanning from flat and weakly curved crystals…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…
Hyperuniform states are an efficient way to fill up space for disordered systems. In these states the particle distribution is disordered at the short scale but becomes increasingly uniform when looked at large scales. Hyperuniformity…
We use a lattice Green function approach to study the stationary modes of a linear/nonlinear (Kerr) impurity embedded in a periodic one-dimensional lattice where we replace the standard discrete Laplacian by a fractional one. The energies…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
The exact large deviation function (ldf) for the fluctuations of the energy density field is computed for a chain of Ising (or more generally Potts) spins driven by a zero-temperature (dissipative) Glauber dynamics and sustained in a non…
The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We examine the formation of bound states on a generalized nonlinear impurity located at or near the beginning (surface) of a linear, tight-binding semi-infinite lattice. Using the formalism of lattice Green functions, we obtain in closed…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…