Related papers: Exact Constraint of Density Functional Approximati…
We study, in the semi-classical approximation, the convergence of the quantum density and the quantum action, solutions to the Madelung equations, when the Planck constant h tends to 0. We find two different solutions which depend to the…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
The quantum dynamics of an electron in a uniform magnetic field is studied for geometries corresponding to integrable cases. We obtain the uniform asymptotic approximation of the WKB energies and wavefunctions for the semi-infinite plane…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
We study the properties of the two-point spectral form factor for classically chaotic systems with spin 1/2 in the semiclassical limit, with a suitable semiclassical trace formula as our principal tool. To this end we introduce a…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Local and semilocal density-functional approximations for the exchange-correlation energy fail badly in the zero-thickness limit of a quasi-two-dimensional electron gas, where the density variation is rapid almost everywhere. Here we show…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
The concept of the diffraction limit put forth by Ernst Abbe and others has been an important guiding principle limiting our ability to tightly focus classical waves, such as light and sound, in the far field. In the past decade, numerous…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Energy spectrum and thermodynamics of the pseudospin-electron model introduced at the consideration of the anharmonicity effects in high-$T_c$ superconductors are investigated in the dynamical mean field approximation ($d=\infty$ limit). In…
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
We investigate dephasing in open quantum chaotic systems in the limit of large system size to Fermi wavelength ratio, $L/\lambda_F >> 1$. We semiclassically calculate the weak localization correction $g^{wl}$ to the conductance for a…