On the violation of a local form of the Lieb-Oxford bound

In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents a rigorous lower limit for the indirect Coulomb interaction energy. Here we employ exact-exchange calculations for the G2 test set to show that the local form of the bound is violated in an extensive range of both the dimensionless gradient and the average electron density. Hence, the results demonstrate the severity in the usage of the local form of the bound in functional development. On the other hand, our results suggest alternative ways to construct accurate density functionals for the exchange energy.Comment: (Submitted on 27 April 2012

Response functions in TDDFT: Concepts and implementation

Many physical properties of interest about solids and molecules can be considered as the reaction of the system to an external perturbation, and can be expressed in terms of response functions, in time or frequency and in real or reciprocal space. Response functions in time-dependent densityfunctional theory (TDDFT) can be calculated by a variety of methods. Timepropagation is a non-perturbative approach in the time domain, whose static analogue is the method of finite differences. Other approaches are perturbative and are formulated in the frequency domain. The Sternheimer equation solves for the variation of the wavefunctions, the Dyson equation is used to solve directly for response functions, and the Casida equation solves for the excited states via an expansion in an electron-hole basis. These techniques can be used to study a range of different response functions, including electric, magnetic, structural, and k·p perturbations. In this chapter, we give an overview of the basic concepts behind response functions and the methods that can be employed to efficiently compute the response properties within TDDFT and the physical quantities that can be studied.DAS acknowledges support from the US National Science Foundation, Grant No. DMR10-1006184 and a graduate fellowship. LL and MALM acknowledges support from the French ANR (ANR-08-EXC8-008-01). AR acknowledges funding by the European Research Council Advanced Grant DYNamo (ERC-2010-AdG -Proposal No. 267374) Spanish MICINN (FIS2010-21282-C02-01), ACI-promociona project (ACI2009-1036), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (IT-319-07), and the European Community through e-I3 ETSF project (Contract No. 211956). SGL was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy under Contract No. DEAC02-05CH11231.Peer reviewe

The crystal structure of cold compressed graphite

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds and is the only carbon allotrope which provides an excellent match to unexplained features in experimental X-ray diffraction and Raman spectra of graphite under pressure. The transition from graphite to Z-carbon can occur through simple sliding and buckling of graphene sheets. Our calculations predict that Z-carbon is a transparent wide band gap semiconductor with a hardness comparable to diamond.Comment: 4 pages, 5 figure

Structural complexity of defective-interfering RNAs of Semliki Forest virus as revealed by analysis of complementary DNA.

The 18S defective interfering RNA of Semliki Forest virus has been reverse transcribed to cDNA, which was shown to be heterogeneous by restriction enzyme analysis. After transformation to E.coli, using pBR322 as a vector, two clones, pKTH301 and pKTH309 with inserts of 1.7 kb and 2 kb, were characterized, respectively. The restriction maps of the two clones were different but suggested that both contained repeating units. At the 3' terminus, pKTH301 had preserved 106 nucleotides and pKTH309 102 nucleotides from the 3' end of the viral 42S genome. The conserved 3' terminal sequence was joined to a different sequence in the two clones, and these sequences were not derived from the region coding for the viral structural proteins. The DI RNAs represented by the two clones are generated from the viral 42S RNA by several noncontinuous internal deletions, since the largest colinear regions with 42S RNA are 320 nucleotides in pKTH301, and 430 and 340 nucleotides in pKTH309. All these fragments had unique RNase T1 oligonucleotide fingerprints, suggesting that they were derived from different regions of 42S RNA

Combining resource use assessment techniques reveals trade-offs in trophic specialization of polymorphic perch

Trophic polymorphism has found to be common in many taxa and is a suggested mechanism of ecological speciation. To characterize the trophic linkages of specific morphotypes of organisms as well as a time-integrated niche use, several methods are available. In this study, we present data of multiple techniques to investigate the trophic divergence of Eurasian perch (Perca fluviatilis) that displays well-studied trophic polymorphism associated with littoral and pelagic habitats in lakes. We combined bulk stable isotope and fatty acid analyses on the muscle tissue of perch from three different lakes in Sweden with analyses of stomach content. By comparing the three methods, we aimed at providing a broad and highly resolved picture on the trophic divergence in freshwater fish. The degree in morphological divergence varied between perch caught in the three different lakes. Generally, perch caught in the pelagic zone were more streamlined compared to the ones caught in the littoral zone that had a deeper body, as shown by geometric morphometrics. The three diet assessment methods revealed different levels of information. Data on stomach content showed some preferences for specific dietary items in littoral and pelagic perch, but general trophic specialization could not be concluded due to the small sample size. Analyses of delta C-13 and delta N-15, however, confirmed these results as a long-term pattern connected to specific habitat use in two of the three lakes. Fatty acid signatures of perch reflected partly those of the prey items of the specific habitats. Although the proportions of the essential fatty acid 22:6n-3 were lower in littoral resources, the proportions in littoral fish were similar to the ones caught in the pelagic zone. We concluded that although a fundamental contribution from littoral resources exists in littoral phenotypes, a minor reliance on pelagic prey items is obviously needed to provide essential compounds. Thus, by combining the methods to characterize direct resource use (i.e., stomach analyses) with others that utilize trophic biomarkers (i.e., analyses of stable isotopes and fatty acids), we were able to illustrate the degree of variation in trophic divergence of perch but also shed some light on potential trade-offs that are related to resource specialization in freshwater fish

Integrated monitoring in the Valkea-Kotinen catchment during 1990-2009: Abiotic and biotic responses to changes in air pollution and climate

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