Accuracy control in ultra-large-scale electronic structure calculation

Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used in Krylov subspace theory, another large-scale-calculation theory.Comment: 8 pages, 3 figures. To appear in J.Phys. Condens. Matter. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.htm

The role of binaries in the enrichment of the early Galactic halo. I. r-process-enhanced metal-poor stars

The detailed chemical composition of most metal-poor halo stars has been found to be highly uniform, but a minority of stars exhibit dramatic enhancements in their abundances of heavy neutron-capture elements and/or of carbon. The key question for Galactic chemical evolution models is whether these peculiarities reflect the composition of the natal clouds, or if they are due to later mass transfer of processed material from a binary companion. If the former case applies, the observed excess of certain elements was implanted within selected clouds in the early ISM from a production site at interstellar distances. Our aim is to determine the frequency and orbital properties of binaries among these chemically peculiar stars. This information provides the basis for deciding whether mass transfer from a binary companion is necessary and sufficient to explain their unusual compositions. This paper discusses our study of a sample of 17 moderately (r-I) and highly (r-II) r-process-element enhanced VMP and EMP stars. High-resolution, low signal-to-noise spectra of the stars were obtained at roughly monthly intervals over 8 years with the FIES spectrograph at the Nordic Optical Telescope. From these spectra, radial velocities with an accuracy of ~100 m/s were determined by cross-correlation against an optimized template. 14 of the programme stars exhibit no significant RV variation over this period, while 3 are binaries with orbits of typical eccentricity for their periods, resulting in a normal binary frequency of ~18+-6% for the sample. Our results confirm our preliminary conclusion from 2011, based on partial data, that the chemical peculiarity of the r-I and r-II stars is not caused by any putative binary companions. Instead, it was imprinted on the natal molecular clouds of these stars by an external, distant source. Models of the ISM in early galaxies should account for such mechanisms.Comment: 14 pages, 3 figures, accepted for publication in Astronomy and Astrophysic

The Reionization History and Early Metal Enrichment inferred from the Gamma-Ray Burst Rate

Based on the gamma-ray burst (GRB) event rate at redshifts of $4 \leq z \leq 12$, which is assessed by the spectral peak energy-to-luminosity relation recently found by Yonetoku et al., we observationally derive the star formation rate (SFR) for Pop III stars in a high redshift universe. As a result, we find that Pop III stars could form continuously at $4 \leq z \leq 12$. Using the derived Pop III SFR, we attempt to estimate the ultraviolet (UV) photon emission rate at $7 \leq z \leq 12$ in which redshift range no observational information has been hitherto obtained on ionizing radiation intensity. We find that the UV emissivity at $7 \leq z \leq 12$ can make a noticeable contribution to the early reionization. The maximal emissivity is higher than the level required to keep ionizing the intergalactic matter at $7 \leq z \leq 12$. However, if the escape fraction of ionizing photons from Pop III objects is smaller than 10%, then the IGM can be neutralized at some redshift, which may lead to the double reionization. As for the enrichment, the ejection of all metals synthesized in Pop III objects is marginally consistent with the IGM metallicity, although the confinement of metals in Pop III objects can reduce the enrichment significantly.Comment: 12 pages, 2 figures, ApJL accepte

A computer program for anisotropic shallow-shell finite elements using symbolic integration

A FORTRAN computer program for anisotropic shallow-shell finite elements with variable curvature is described. A listing of the program is presented together with printed output for a sample case. Computation times and central memory requirements are given for several different elements. The program is based on a stiffness (displacement) finite-element model in which the fundamental unknowns consist of both the displacement and the rotation components of the reference surface of the shell. Two triangular and four quadrilateral elements are implemented in the program. The triangular elements have 6 or 10 nodes, and the quadrilateral elements have 4 or 8 nodes. Two of the quadrilateral elements have internal degrees of freedom associated with displacement modes which vanish along the edges of the elements (bubble modes). The triangular elements and the remaining two quadrilateral elements do not have bubble modes. The output from the program consists of arrays corresponding to the stiffness, the geometric stiffness, the consistent mass, and the consistent load matrices for individual elements. The integrals required for the generation of these arrays are evaluated by using symbolic (or analytic) integration in conjunction with certain group-theoretic techniques. The analytic expressions for the integrals are exact and were developed using the symbolic and algebraic manipulation language

Third-generation muffin-tin orbitals

By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.Comment: 13 pages, 8 eps figure

Herbage intake in Danish Jersey and Danish Holstein steers on perennial ryegrass/white clover pasture

The objective of this study was to estimate herbage intake in Danish Friesian and Danish Jersey steers at an age of 8-9 months on ryegrass / white clover pasture. The steers were turned out on pasture in late April and herbage intake was estimated in June in steers of a mean live weight (± S.D.) of 264 ± 14 kg and 185 ± 25 kg for Danish Friesian and Danish Jersey respectively. Faeces and herbage samples were analysed for alkanes to estimate herbage dry matter intake, dry matter digestibility (DMD) and botanical composition of intake. The weight gains at the time of herbage intake estimation in June (kg/day) were 1.142 ± 265 kg/day and 0.927 ± 168 kg/day for Danish Friesian and Danish Jersey respectively. Daily herbage intake (kg dry matter (DM)) estimated by alkanes C32 /C33 was 8.33 ± 0.97 and 6.28 ± 0.61 per day (P<0.001) and 3.15 ± 0.32 and 3.43 ± 0.30 per 100 kg liveweight (LW) (P<0.05) for Danish Friesian and Danish Jersey respectively. The botanical composition of the diet was the same for Danish Friesian and Danish Jersey with about half of the diet being grass leaves and the other half clover leaves. It is concluded that Danish Jersey steers have higher herbage intake per 100 kg LW than Danish Friesian steers of the same age, but herbage intake per kg metabolic LW is not different between the two breeds

How to catch the N - An inter-species exchange with the right chemistry

While classical breeding traits have focussed on above‐ground tissues, it is becoming clear that underground aspects of plant life are a hidden treasure of tools applicable for resilient crop production. Plants of the legume family develop specialized organs, called nodules, which serve as hosts for Rhizobium bacteroids. A highly specialized symbiotic relationship exists deep inside the nodules. In exchange for carbohydrates, host‐specific rhizobia bacteroids can assimilate nitrogen from the air and fix it into a form that can be used by plants in a process known as biological nitrogen fixation. While we understand certain aspects of how this inter‐species relationship is established, the exact biochemistry of this exchange remains dogmatic. In their recent work, Christen and colleagues (Flores‐Tinoco et al, 2020) challenge the current model of nitrogen exchange and argue that that an expanded model is needed to fit experimental findings related to nitrogen fixation. The authors perform an elegant set of experiments and highlight that rather than a single‐way flow of nitrogen, the N‐fixing process is in fact an elaborate metabolic exchange between the nodule‐dwelling bacteroids and the host plant. Importantly, this work provides an updated theoretical framework with the “catchy” name CATCH‐N which delivers up to 25% higher yields of nitrogen than classical models and is suitable for rational bioengineering and optimization of nitrogen fixation in microorganisms