Density-functional theory calculations reveal that the compensation mechanism at the isolated n-type interface in LaAlO3 /SrTiO3 superlattices involves both ionic and electronic degrees of freedom. Strong polar distortions screen the local electric field and reduce the band discontinuity across the interface. We find that the electronic reconstruction depends sensitively on whether structural o...

First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the expe...

OBJECTIVES/HYPOTHESIS Obstructive sleep apnea (OSA) is a sleep disorder caused by partial or complete collapse of the pharyngeal airway. Genioglossal advancement (GGA) is a well-tolerated surgical procedure intended to address hypopharyngeal collapse, yet there are few studies that monitor changes in airflow dynamics at this site. Computation fluid dynamics (CFD) utilizes airflow simulation to ...

Results from numerical tests of nine approximate exchange]correlation energy functionals are reported for various systems—atoms, molecules, surfaces, and Ž . bulk solids. The functional forms can be divided into three categories: 1 the local spin Ž . Ž . Ž . Ž . density LSD approximation, 2 generalized gradient approximations GGAs , and 3 meta-GGAs. In addition to the spin densities and their f...

In the standard interpretation of spin-density functional theory, a self-consistent Kohn-Sham calculation within the local spin density (LSD) or generalized gradient approximation (GGA) leads to a prediction of the total energy E, total electron density n(r) =n~(r)+n ~(r), and spin magnetization density m(r)=n~(r) —n~(r). This interpretation encounters a serious symmetry dilemma" for H2, Cr2, a...

The Gga proteins represent a family of ubiquitously expressed clathrin adaptors engaged in vesicle budding at the tubular endosomal network/trans Golgi network. Their membrane recruitment is commonly thought to involve interactions with Arf and signals in cargo through the so-called VHS domain. For yeast Gga proteins, however, partners binding to its VHS domain have remained elusive and Gga loc...

Phosphatidylinositol 4 phosphate (PI4P) is highly enriched in the trans-Golgi network (TGN). Here we establish that PI4P is a key regulator of the recruitment of the GGA clathrin adaptor proteins to the TGN and that PI4P has a novel role in promoting their recognition of the ubiquitin (Ub) sorting signal. Knockdown of PI4KIIalpha by RNA interference (RNAi), which depletes the TGN's PI4P, impair...

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.

Turdus rufiventris and Turdus albicollis, two songbirds belonging to the family Turdidae (Aves, Passeriformes) were studied by C-banding, 18S rDNA, as well as the use of whole chromosome probes derived from Gallus gallus (GGA) and Leucopternis albicollis (LAL). They showed very similar karyotypes, with 2n = 78 and the same pattern of distribution of heterochromatic blocks and hybridization patt...