Related papers: Semi-Local Parameterization of the Electron Locali…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
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…
When a three-dimensional electron gas is subjected to a very strong magnetic field, it can reach a quasi-one-dimensional state in which all electrons occupy the lowest Landau level. This state is referred to as the extreme quantum limit…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
Presented here are calculations of the distortion of the density of an electron gas due to the electrostatic field of a proton. Several models based upon the local density approximation (LDA) of density functional theory [linear response…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…