Object-oriented construction of a multigrid electronic-structure code with Fortran 90

We describe the object-oriented implementation of a higher-order finite-difference density-functional code in Fortran 90. Object-oriented models of grid and related objects are constructed and employed for the implementation of an efficient one-way multigrid method we have recently proposed for the density-functional electronic-structure calculations. Detailed analysis of performance and strategy of the one-way multigrid scheme will be presented.Comment: 24 pages, 6 figures, to appear in Comput. Phys. Com

Dipole-Allowed Direct Band Gap Silicon Superlattices

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The transition can be understood in terms of a novel conduction band originating from defective layers, an overlap between the valence- and conduction-band edge states at the interface layers, and zone folding with quantum confinement effects on the conduction band of non-defective bulk-like Si. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding

Comparison of the Plasma Metabolome Profiles Between the Internal Thoracic Artery and Ascending Aorta in Patients Undergoing Coronary Artery Bypass Graft Surgery Using Gas Chromatography Time-of-Flight Mass Spectrometry.

BackgroundThe left internal thoracic artery (LITA) has been used as the first conduit of choice in coronary artery bypass grafting (CABG) because of excellent long-term patency and outcomes. However, no studies have examined substances other than nitric oxide that could be beneficial for the bypass conduit, native coronary artery or ischemic myocardium. This study was conducted to evaluate differences in metabolic profiles between the LITA and ascending aorta using gas chromatography-time of flight-mass spectrometry (GC-TOF-MS).MethodsTwenty patients who underwent CABG using the LITA were prospectively enrolled. Plasma samples were collected simultaneously from the LITA and ascending aorta. GC-TOF-MS based untargeted metabolomic analyses were performed and a 2-step volcano plot analysis was used to identify distinguishable markers from two plasma metabolome profiles. Semi-quantitative and quantitative analyses were performed using GC-TOF-MS and enzyme-linked immunosorbent assay, respectively, after selecting target metabolites based on the metabolite set enrichment analysis.ResultsInitial volcano plot analysis demonstrated 5 possible markers among 851 peaks detected. The final analysis demonstrated that the L-cysteine peak was significantly higher in the LITA than in the ascending aorta (fold change = 1.86). The concentrations of intermediate metabolites such as L-cysteine, L-methionine and L-cystine in the 'cysteine and methionine metabolism pathway' were significantly higher in the LITA than in the ascending aorta (2.0-, 1.4- and 1.2-fold, respectively). Quantitative analysis showed that the concentration of hydrogen sulfide (H₂S) was significantly higher in the LITA.ConclusionThe plasma metabolome profiles of the LITA and ascending aorta were different, particularly higher plasma concentrations of L-cysteine and H₂S in the LITA

On ∗-paranormal contractions and properties for ∗-class A operators

AbstractAn operator T∈B(H) is called a ∗-class A operator if |T2|⩾|T∗|2, and T is said to be ∗-paranormal if ‖T∗x‖2⩽‖T2x‖ for every unit vector x in H. In this paper we show that ∗-paranormal contractions are the direct sum of a unitary and a C.0 completely non-unitary contraction. Also, we consider the tensor products of ∗-class A operators

Experimental Modal Analysis of Angle Signals Based on the Stochastic Subspace Identification Method

This paper aims to verify the extraction of modal parameters from angle signals using the stochastic subspace identification (SSI) method. The use of angle signal-based mode shapes can reduce the loss of node information and enhance the robustness in curva-ture-based damage detection. In this regard, the system identification of angle signals should be first conducted prior to the damage detection. For large structures, an out-put-only system identification method should be considered for the modal analysis of an-gle signals, because artificial shaking excitation or impact excitation is practically impos-sible. In order to achieve this, the SSI method is used; it is one of the most powerful tools among the output-only system identification methods because it does not cover nonlinear problems. In order to demonstrate the system identification process of angle signals using the SSI method, the transformation matrix is assumed to represent the relationship be-tween the angular displacement and the normal displacement. Next, the modified block Hankel matrix that consists of angle signals, which can be expressed as a multiplication between the transformation matrix and displacement series vector, is constructed. The observability matrix can be estimated using the singular value decomposition for the pro-jection of the future part onto the past part of the modified block Hankel matrix. Finally, the natural frequencies and angle signal-based mode shapes are calculated using the state and observation matrices. In order to verify the results of the analytical studies, the modal properties estimated from the numerical simulation and the SSI method using angu-lar-velocity measurements are compared

Cyclo­hexane-1,2-diammonium bis­(pyridine-2-carboxyl­ate)

In the dication of the title salt, C6H16N2 2+·2C6H4NO2 −, the two ammonium groups are in the equatorial positions of the chair-shaped cyclo­hexyl ring. In the crystal, the cations and anions are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming a layer network parallel to the ac plane. Weak π–π inter­actions between adjacent pyridine rings with a centroid–centroid distance of 3.589 (2) Å are also present