Related papers: Fitting a round peg into a round hole: asympotical…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
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…
We investigate the effect of a constant threshold correction to a general non-extreme, static, spherically symmetric, electrically charged black hole solution of the dilatonic Einstein-Maxwell Lagrangian, with an arbitrary coupling $\beta$…
We study the complexity of approximating the independent set polynomial $Z_G(\lambda)$ of a graph $G$ with maximum degree $\Delta$ when the activity $\lambda$ is a complex number. This problem is already well understood when $\lambda$ is…
We show that perturbatively-small higher-derivative corrections to the Einstein-Hilbert action can lead to order-one modifications of the quasinormal mode spectrum of near-extremal Kerr black holes. The spectrum of such black holes contains…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
The near horizon aspects (and beyond) of a black hole metric, which belongs to a large class of static spherically symmetric black holes, are considered here. It has been realized recently that an atom falling into a black hole leads to the…
We analyze the size of quantum gravity effects near black hole horizons. By considering black holes in asymptotically AdS spacetime, we can make use of the "quantum deviation" to estimate the size of quantum gravity corrections to the…
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…
Previous explorations of the Asymptotic Safety scenario in Quantum Einstein Gravity (QEG) by means of the effective average action and its associated functional renormalization group (RG) equation assumed spacetime manifolds which have no…
The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far…
We present the first and complete dispersion relation analysis of the inner radiative corrections to the axial coupling constant $g_A$ in the neutron $\beta$-decay. Using experimental inputs from the elastic form factors and the…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…
In recent years, energy correlators have emerged as a powerful tool to explore the field theoretic structure of strong interactions at particle colliders. In this Letter we initiate a novel study of the non-perturbative power corrections to…