Related papers: Quasi-non-local gradient-level exchange-correlatio…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
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…
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…
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…
Virtual element methods is a new promising finite element methods using general polygonal meshes. Its optimal a priori error estimates are well established in the literature. In this paper, we take a different viewpoint. We try to uncover…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We briefly review the concept of scaling and how it occurs in quasielastic electron and neutrino scattering from nuclei, and then the particular approach to scaling in the short-time approximation. We show that, while two-nucleon currents…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
We present an application of the generalised proximity effect theory.
Energy correlators provide a powerful observable to study fragmentation dynamics in QCD. We demonstrate that the leading nonperturbative corrections for projected $N$-point energy correlators are described by the same universal parameter…
Superscaling of the quasielastic cross section in charged current neutrino-nucleus reactions at energies of a few GeV is investigated within the framework of the relativistic impulse approximation. Several approaches are used to describe…
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…
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…