Related papers: Simple exchange-correlation potential with a prope…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
We introduce a two-dimensional short-range correlated disorder that is the natural generalization of the well-known one-dimensional dual random dimer model [Phys. Rev. Lett 65, 88 (1990)]. We demonstrate that, as in one dimension, this…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
The exact exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT) is known to develop steps and discontinuities upon change of the particle number in spatially confined regions or isolated subsystems. We…
The exchange coupling of the spins of two electrons in double well potentials in a semiconductor background is calculated within the Heitler-London (HL) approximation. Atomic and quantum dot types of confining potentials are considered, and…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
In recent years post-Newtonian approximations for isolated slowly-moving systems in general relativity have been studied by means of matched asymptotic expansions. A paper by Poujade & Blanchet in 2002 made great progress by effectively…
A recently developed semiclassical approximation to exchange in one dimension is shown to be almost exact, with essentially no computational cost. The variational stability of this approximation is tested, and its far greater accuracy…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the approximate energy is improved (sometimes greatly) by…
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Quasi-two-dimensional (2D) systems, such as an electron gas confined in a quantum well, are important model systems for many-body theories. Earlier studies of the crossover from 3D to 2D in ground-state density-functional theory showed that…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…