Density Functional Theory of the Hubbard-Holstein Model

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the infinite-dimensional Bethe lattice, and analytically for an isolated Hubbard-Holstein site. These potentials exhibit discontinuities as a function of the density, which depend on the relative strength of the e-e and e-ph interactions. By comparing to exact benchmarks, we show that the DFT formalism gives a good description of the linear conductance and real-time dynamics.Comment: 5 pages, 3 figures, supplemental material provided as pd

On the zero set of G-equivariant maps

Let $G$ be a finite group acting on vector spaces $V$ and $W$ and consider a smooth $G$-equivariant mapping $f:V\to W$. This paper addresses the question of the zero set near a zero $x$ of $f$ with isotropy subgroup $G$. It is known from results of Bierstone and Field on $G$-transversality theory that the zero set in a neighborhood of $x$ is a stratified set. The purpose of this paper is to partially determine the structure of the stratified set near $x$ using only information from the representations $V$ and $W$. We define an index $s(\Sigma)$ for isotropy subgroups $\Sigma$ of $G$ which is the difference of the dimension of the fixed point subspace of $\Sigma$ in $V$ and $W$. Our main result states that if $V$ contains a subspace $G$-isomorphic to $W$, then for every maximal isotropy subgroup $\Sigma$ satisfying $s(\Sigma)>s(G)$, the zero set of $f$ near $x$ contains a smooth manifold of zeros with isotropy subgroup $\Sigma$ of dimension $s(\Sigma)$. We also present a systematic method to study the zero sets for group representations $V$ and $W$ which do not satisfy the conditions of our main theorem. The paper contains many examples and raises several questions concerning the computation of zero sets of equivariant maps. These results have application to the bifurcation theory of $G$-reversible equivariant vector fields

What have proteomics taught us about Leishmania development?

Leishmania are obligatory intracellular parasitic protozoa that cycle between sand fly mid-gut and phagolysosomes of mammalian macrophages. They have developed genetically programmed changes in gene and protein expression that enable rapid optimization of cell function according to vector and host environments. During the last two decades, host-free systems that mimic intra-lysosomal environments have been devised in which promastigotes differentiate into amastigotes axenically. These cultures have facilitated detailed investigation of the molecular mechanisms underlying Leishmania development inside its host. Axenic promastigotes and amastigotes have been subjected to transcriptome and proteomic analyses. Development had appeared somewhat variable but was revealed by proteomics to be strictly coordinated and regulated. Here we summarize the current understanding of Leishmania promastigote to amastigote differentiation, highlighting the data generated by proteomics

Comparison of near-interface traps in Al2_2O3_3/4H-SiC and Al2_2O3_3/SiO2_2/4H-SiC structures

Aluminum oxide (Al2O3) has been grown by atomic layer deposition on n-type 4H-SiC with and without a thin silicon dioxide (SiO2) intermediate layer. By means of Capacitance Voltage and Thermal Dielectric Relaxation Current measurements, the interface properties have been investigated. Whereas for the samples with an interfacial SiO2 layer the highest near-interface trap density is found at 0.3 eV below the conduction band edge, Ec, the samples with only the Al2O3 dielectric exhibit a nearly trap free region close to Ec. For the Al2O3/SiC interface, the highest trap density appears between 0.4 to 0.6 eV below Ec. The results indicate the possibility for SiC-based MOSFETs with Al2O3 as the gate dielectric layer in future high performance devices.Comment: 3 figures. Applied Physics Letters, accepted for publicatio

Melt-Extrusion-Based Additive Manufacturing of Transparent Fused Silica Glass

In recent years, additive manufacturing (AM) of glass has attracted great interest in academia and industry, yet it is still mostly limited to liquid nanocomposite-based approaches for stereolithography, two-photon polymerization, or direct ink writing. Melt-extrusion-based processes, such as fused deposition modeling (FDM), which will allow facile manufacturing of large thin-walled components or simple multimaterial printing processes, are so far inaccessible for AM of transparent fused silica glass. Here, melt-extrusion-based AM of transparent fused silica is introduced by FDM and fused feedstock deposition (FFD) using thermoplastic silica nanocomposites that are converted to transparent glass using debinding and sintering. This will enable printing of previously inaccessible glass structures like high-aspect-ratio (>480) vessels with wall thicknesses down to 250 µm, delicate parts including overhanging features using polymer support structures, as well as dual extrusion for multicolored glasses

High-temperature extraction of lignocellulosic bio-crude by supercritical carbon dioxide

Supercritical carbon dioxide extraction was utilized for the fractionation of a pinewood derived hydrothermal liquefaction bio-crude. The experiments were performed at temperature 120 ºC and at pressure levels that correspond to CO2 density of 500, 615 and 730 kg/m3. Extraction yields of 34 to 49 % were achieved, which increased with increasing solvent density. Density was reduced for all extracts (2-10 %) while the H/C ratio increased when compared to the bio-crude. Low boiling point components such as ketones, 1-ring aromatic hydrocarbons and low molecular weight fatty acids were extracted preferentially (K-values up to 11). 1-ring phenols and benzenediols were enriched in the extracts as well (K-values 1-3). Heavy hydrocarbons and long chain fatty acids were extracted at the later stages of extraction when the lighter components were depleted.</p

Expanding the Portfolio by a Novel Monomeric Oleate Hydratase from Pediococcus parvulus

Oleate hydratases convert oleic acid into 10-hydroxy stearic acid, a valuable fine chemical, useful in lubricant and surfactant formulations. They are of large interest due to their high expression rates and solubility, however, they differ drastically by their overall stability and pH- and temperature ranges. To expand their portfolio, another oleate hydratase named OhyPp (originating from Pediococcus parvulus) was characterized. It is a close relative of the well-known oleate hydratase OhyRe from Rhodococcus erythropolis. OhyPp is only the second member of the monomeric oleate hydratase family with some surprising catalytic features. A distinct characteristic is OhyPp's higher affinity towards FAD compared to OhyRe's helping to understand and improve FAD binding in the future, which is a current drawback for the industrial application of oleate hydratases