Titlebook: Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems; David D. O‘Regan Book 2012 Springer-Verlag Be

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Discussion and Conclusion, as possible, necessarily takes root in a long and distinguished tradition of methodological development in initio simulation. With such a tradition in mind and a body of accompanying literature which is by now so vast, one worries about whether sufficient note has been given of any number of semina

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David Daniel O’Reganrobleme und mangelndes Wohlbefinden im Zuge der Schullaufbahn bei bestimmten Risikogruppen wie Schülerinnen und Schülern aus benachteiligten Schichten und Einwanderungsgruppen gehäuft auftreten, ist speziell für Luxemburg vergleichsweise wenig erforscht. Gerade im Vergleich zu sozialen Differenzen h

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David Daniel O’Reganterentwicklung theoretischer Modellkonzeptionen zu den grundlegenden Wirkungsbeziehungen zwischen körperlichem Gesundheitszustand und psychischem Wohlbefindlichen dar. Eine chronische Erkrankung bewirkt über assoziierte körperliche Beschwerden und Schmerzen, Beeinträchtigungen der Funktionsfähigkeit

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David Daniel O’ReganWeltgesundheitsorganisation (WHO) empfiehlt, dass sich Jugendliche täglich mindestens 60 min moderat bis intensiv bewegen. In den wohlhabenden Industrieländern erreicht aber nur jeder fünfte Jugendliche diese Vorgabe. Das Forschungsprojekt „Physical Activity Behaviour of Children and Youth in Luxemb

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David Daniel O’Reganject that aims to assess the work quality and its relationship with well-being – was used to describe the working situation of young people in Luxembourg. Within the Quality of Work project employment quality (income satisfaction, training opportunities, career advancement, job security, difficulty

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David Daniel O’Reganby several studies, adolescence is also a vulnerable period for the onset of serious mental disorders, which then tend to persist into adulthood. While there is ample evidence concerning risk factors of mental disorders in adolescence, a lot less is known about protective factors: however, one impor

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2190-5053 ture community.Nominated as an outstanding contribution by t.Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. .However, there are many important systems for which DFT performs

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Book 2012and computational cost. .However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in ‘beyond DFT‘  methods. The widely used  DFT+U technique, in particular, involves the addition of

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,Linear-Scaling DFT + U for Large Strongly-Correlated Systems,ongly-correlated materials. Specifically, we begin by describing the physics of strongly-correlated systems and we discuss the difficulties experienced, and their origins, when exchange-correlation functionals of the local density approximation type are applied to such materials.