Related papers: Almost Exact Exchange At Almost No Cost
We study the proximity effect of a superconductor to a normal system with fractal spectrum. We find that there is no gap in the excitation spectrum, even in the case where the underlying classical dynamics of the normal system is chaotic.…
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…
We study the token swapping problem, in which we are given a graph with an initial assignment of one distinct token to each vertex, and a final desired assignment (again with one token per vertex). The goal is to find the minimum length…
It is shown here that the Exact Exchange (EE) formalism provides a natural and rigorous approach for a Density Functional Theory (DFT) of the Integer Quantum Hall Effect (IQHE). Application of a novel EE method to a quasi two-dimensional…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
We show that a suitable ring with a ``nice'' topology, in which convergent limits of units are units, is an \aleph_0-exchange ring. We generalize the argument to show that a semi-regular ring, R, with a ``nice'' topology, is a full exchange…
A thorough account is given of the derivation of uniform semiclassical approximations to the particle and kinetic energy densities of N noninteracting bounded fermions in one dimension. The employed methodology allows the inclusion of…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…
Two approximations of the integral of a class of sinusoidal composite functions, for which an explicit form does not exist, are derived. Numerical experiments show that the proposed approximations yield an error that does not depend on the…
We discuss a general form of the exchange energy for a homogeneous system of interacting electrons in two spatial dimensions which is particularly suited in the presence of a generic spin-orbit interaction. The theory is best formulated in…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
Exchangeability -- in which the distribution of an infinite sequence is invariant to reorderings of its elements -- implies the existence of a simple conditional independence structure that may be leveraged in the design of statistical…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
Orbital degrees of freedom play an essential role in metals, semiconductors, and strongly confined electronic systems. Experiments with ultracold atoms have used highly anisotropic confinement to explore low-dimensional physics, but…
In this paper we study time semi-discrete approximations of a class of exponentially stable infinite dimensional systems with unbounded feedbacks. It has recently been proved that for time semi-discrete systems, due to high frequency…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
The Exact-Exchange (EXX) Kohn-Sham formalism, which treats exchange interactions exactly within density-functional theory, is applied to one-dimensional periodic systems. The underlying implementation does not rely on specific symmetries of…