Preconditioned iterative minimization for linear-scaling electronic structure calculations

Linear-scaling electronic structure methods are essential for calculations on large systems. Some of these approaches use a systematic basis set, the completeness of which may be tuned with an adjustable parameter similar to the energy cut-off of plane-wave techniques. The search for the electronic ground state in such methods suffers from an ill-conditioning which is related to the kinetic contribution to the total energy and which results in unacceptably slow convergence. We present a general preconditioning scheme to overcome this ill-conditioning and implement it within our own first-principles linear-scaling density functional theory method. The scheme may be applied in either real space or reciprocal space with equal success. The rate of convergence is improved by an order of magnitude and is found to be almost independent of the size of the basis

Knowledge and Practice of Family Planning in Dschang Municipality, Cameroon

This study was conducted to examine factors which influence contraception in order to ameliorate services. For 12 consecutive months, 706 consenting women on fertility control presenting at the Dschang District Hospital, Cameroon were interviewed and cervical/blood samples collected for analysis. Study respondents were aged 15-50 years (mean 33.61±6.29 years). Levonorgestrel implants (46.7%) and medroxyprogesterone injections (27.6%) were cost effective over the intrauterine copper device (9.5%), Norgestrel (7.8%), Norethisterone enanthate (6.7%), male condoms (6.4%), Progestin only pills (1.4%) and spermicides (1.1%). Lack of expertise precluded tubal ligation or implants and vasectomy. Stigmatization, male rejection, giving or taking methods without adequate laboratory services or regular health checks and failure to recognize or report adverse reproductive health changes impacted on contraception. Genital infections were identified in 33.7% respondents, vaginal candidiasis 20%, bacterial vaginosis 19%, HIV/AIDS 9%, chlamydia 6% and <2% other traditional venereal diseases. Sensitization, education, improved diagnostics and attitude change were adopted.RésuméCette étude a été menée pour examiner les facteurs qui influent sur la contraception dans le but d'améliorer les services. Pendant 12 mois consécutifs, 706 femmes consentantes sur le contrôle de la fertilité qui fréquentent l'hôpital de district de Dschang, au Cameroun ont été interviewées et des échantillons des cols de l’utérus /du sang ont été prélevés pour analyse. Les participantes à l'étude étaient âgées de 15-50 ans (moyenne ± 33,61 6,29 années). Les implants au lévonorgestrel (46,7%) et les injections de médroxyprogestérone (27,6%) étaient rentables sur le dispositif intra-utérin (9,5%), Norgestrel (7,8%), Norethisterone énanthate (6,7%), les préservatifs masculins (6,4%), les pilules progestatives seulement (1,4%) et les spermicides (1,1%). Le manque d'expertise a empêché la ligature des trompes ou des implants et la vasectomie. La stigmatisation, le rejet du mâle, le don ou la prise des méthodes sans des services de laboratoire adéquats ou des bilans de santé réguliers et l'incapacité à reconnaître ou à déclarer des changements défavorables de santé de la reproduction a eu une influence sur la contraception. Les infections génitales ont été identifiées chez 33,7% des personnes interrogées, la candidose vaginale 20%, la vaginose bactérienne 19%, le VIH / sida 9%, 6% et chlamydia <2% d'autres maladies vénériennes classiques. La sensibilisation, l’éducation, ont amélioré les diagnostics et l’on a adopté les changements d'attitude.Keywords: contraception, women, socio-demographics, barriers, genital healt

Office bladder distention with Electromotive Drug Administration (EMDA) is equivalent to distention under General Anesthesia (GA)

BACKGROUND: Bladder distention is commonly used in diagnosis and treatment of interstitial cystitis (IC). Traditionally performed in the operating room under general or spinal anesthesia (GA), it is expensive and associated with short term morbidity. Office bladder distention using electromotive drug administration (EMDA) has been suggested as an alternative that is well tolerated by patients. We report the first comparative findings of patients undergoing both office distention with EMDA and distention in the operating room (OR) with GA. METHODS: This retrospective chart review identified 11 patients participating in two protocols of EMDA bladder distention who also underwent bladder distention under GA either prior to or after the EMDA procedure. RESULTS: The median absolute difference in bladder capacity between GA and EMDA was only 25 cc; the median percent difference was 5%. Cystoscopic findings, while not prospectively compiled, appear to have been similar. CONCLUSION: This study represents the first comparison between distention with EMDA versus GA and confirms the technical feasibility of performing bladder distention in an office setting. The distention capacity achieved in the office was nearly identical to that in the OR and the cystoscopic findings very similar. Further investigation into the comparative morbidity, cost, and other outcome measures is warranted to define the ultimate role of EMDA bladder distention in the clinical evaluation and care of patients with IC

Co-creation workshops for work life oriented ICT education

ICT Companies in Finland today are facing problems in recruiting the right skilled workforce to meet their needs [1]. There is particular shortage of application developers, application designers, web professionals and coders in the South Ostrobothnia area of Finland [2]. Typical degree courses offered by universities would not work because there is a mismatch between the university degrees offered and the needs of these companies. There is a need to develop a new approach to address this shortage. In response to this, local University of Applied Sciences has developed a new ICT education programme using co-creation methods. The new approach is based on the concepts of co-creation of value from service science. This paper discusses the importance of this new approach in education and how it can be implemented. Empirical data is gathered through observation of and reflection on the development of the ICT programme which follows the principles of co-creation

Versatility and Stereotypy of Free-Tailed Bat Songs

In mammals, complex songs are uncommon and few studies have examined song composition or the order of elements in songs, particularly with respect to regional and individual variation. In this study we examine how syllables and phrases are ordered and combined, ie “syntax”, of the song of Tadarida brasiliensis, the Brazilian free-tailed bat. Specifically, we test whether phrase and song composition differ among individuals and between two regions, we determine variability across renditions within individuals, and test whether phrases are randomly ordered and combined. We report three major findings. First, song phrases were highly stereotyped across two regions, so much so that some songs from the two colonies were almost indistinguishable. All males produced songs with the same four types of syllables and the same three types of phrases. Second, we found that although song construction was similar across regions, the number of syllables within phrases, and the number and order of phrases in songs varied greatly within and among individuals. Last, we determined that phrase order, although diverse, deviated from random models. We found broad scale phrase-order rules and certain higher order combinations that were highly preferred. We conclude that free-tailed bat songs are composed of highly stereotyped phrases hierarchically organized by a common set of syntactical rules. However, within global species-specific patterns, songs male free-tailed bats dynamically vary syllable number, phrase order, and phrase repetitions across song renditions

Galactic and Extragalactic Samples of Supernova Remnants: How They Are Identified and What They Tell Us

Supernova remnants (SNRs) arise from the interaction between the ejecta of a supernova (SN) explosion and the surrounding circumstellar and interstellar medium. Some SNRs, mostly nearby SNRs, can be studied in great detail. However, to understand SNRs as a whole, large samples of SNRs must be assembled and studied. Here, we describe the radio, optical, and X-ray techniques which have been used to identify and characterize almost 300 Galactic SNRs and more than 1200 extragalactic SNRs. We then discuss which types of SNRs are being found and which are not. We examine the degree to which the luminosity functions, surface-brightness distributions and multi-wavelength comparisons of the samples can be interpreted to determine the class properties of SNRs and describe efforts to establish the type of SN explosion associated with a SNR. We conclude that in order to better understand the class properties of SNRs, it is more important to study (and obtain additional data on) the SNRs in galaxies with extant samples at multiple wavelength bands than it is to obtain samples of SNRs in other galaxiesComment: Final 2016 draft of a chapter in "Handbook of Supernovae" edited by Athem W. Alsabti and Paul Murdin. Final version available at https://doi.org/10.1007/978-3-319-20794-0_90-

Tetrahydropyrazolo[1,5-a]Pyrimidine-3-Carboxamide and N-Benzyl-6′,7′-Dihydrospiro[Piperidine-4,4′-Thieno[3,2-c]Pyran] analogues with bactericidal efficacy against Mycobacterium tuberculosis targeting MmpL3

Mycobacterium tuberculosis is a major human pathogen and the causative agent for the pulmonary disease, tuberculosis (TB). Current treatment programs to combat TB are under threat due to the emergence of multi-drug and extensively-drug resistant TB. As part of our efforts towards the discovery of new anti-tubercular leads, a number of potent tetrahydropyrazolo[1,5-a]pyrimidine-3-ca​rboxamide(THPP) and N-benzyl-6′,7′-dihydrospiro[piperidine-4,​4′-thieno[3,2-c]pyran](Spiro) analogues were recently identified against Mycobacterium tuberculosis and Mycobacterium bovis BCG through a high-throughput whole-cell screening campaign. Herein, we describe the attractive in vitro and in vivo anti-tubercular profiles of both lead series. The generation of M. tuberculosis spontaneous mutants and subsequent whole genome sequencing of several resistant mutants identified single mutations in the essential mmpL3 gene. This ‘genetic phenotype’ was further confirmed by a ‘chemical phenotype’, whereby M. bovis BCG treated with both the THPP and Spiro series resulted in the accumulation of trehalose monomycolate. In vivo efficacy evaluation of two optimized THPP and Spiro leads showed how the compounds were able to reduce >2 logs bacterial cfu counts in the lungs of infected mice

Pilot assessment of the sensitivity of the malaria thin film

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