Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerica...

A framework, called time-dependent ghost Gutzwiller approximation (td-gGA), is suited for studying nonequilibrium dynamics in correlated electron systems. By performing benchmark calculations on the Hubbard model, it's demonstrated that td-gGA method captures relaxation of local observables and achieves a quantitative agreement with td-DMFT wide range model parameters timescales.

in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey’s concerted exchange mechanism for selfdiffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split-〈110〉, ‘caged’ (Clark S J and Ackland G J 1997 Phys. Rev. B 56 47), split-〈100〉, and bond-centred interstitials are calculated u...

Proteolytic processing of amyloid-β precursor protein (APP) by beta-site APP cleaving enzyme 1 (BACE1) is the initial step in the production of amyloid beta (Aβ), which accumulates in senile plaques in Alzheimer's disease (AD). Essential for this cleavage is the transport and sorting of both proteins through endosomal/Golgi compartments. Golgi-localized γ-ear-containing ARF-binding (GGA) protei...

The artificial immune system, an excellent prototype for developing Machine Learning, is inspired by the function of powerful natural system. As one prevalent classifiers, Dendritic Cell Algorithm (DCA) has been widely used to solve binary problems in real world. classification DCA depends on a data pre-processing procedure generate input signals, where feature selection and signal categorizati...

Generalized granuloma annulare (GGA) is a rare benign granulomatous dermatosis characterized by disseminated necrobiotic dermal papules. Histologically, it presents as a lymphohistiocytic granuloma associated with varying degrees of connective tissue degeneration. It usually occurs in adults and rarely affects infants. Herein, we report an interesting case of GGA which occurred in a 3 month-old...

In this review, we consider state-of-the-art density functional theory (DFT) investigations of strongly correlated systems performed with the meta-generalized gradient approximation (meta-GGA) constrained and appropriately normed (SCAN) during last five years. The study such in framework DFT is complicated because well-known exchange–correlation functionals local (LDA) generalized (GGA) familie...