Direct Minimization Generating Electronic States with Proper Occupation Numbers

We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C$_2$ and Si$_2$ molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure

Association between the oxytocin receptor (OXTR) gene and mesolimbic responses to rewards

10.1186/2040-2392-5-7Molecular Autism51

Evidence for a data-based environmental policy: induction of a behavior-based decision support system

To advise policy-makers about possible courses of action in the environmental domain, psychological science should employ a support system that allows for evidence-based decisions with respect to the three generic policy questions: what, where, and how. The key to such a system is a measurement instrument in which environmental motivation becomes tangible in individual actions. In this article, we provide empirical examples of such a decision support system in the environmental domain. It consists of (a) evidence about environmental motivation of persons, (b) evidence about motivation's spatial distribution, (c) knowledge about the socio-cultural conditions that affect individuals when they translate motivation into action (i.e. structural information), and (d) a forecast of the environmental impact—the concrete conservation potential of various behaviors. Pour conseiller les décideurs à propos de lignes de conduite possibles dans le domaine de l'environnement, la science psychologique devrait utiliser un système qui tienne compte des décisions provenant des trois questions génériques suivantes: quoi, ou et comment? La clé d'un tel système consiste en un instrument de mesure dans lequel la motivation environnementale devient tangible dans les actions individuelles. Dans cet article, nous prenons des exemples empiriques de telles aides à la décision dans le domaine de l'environnement. Peut être ainsi montré a) la motivation environnementale des personnes, b) la distribution spatiale de la motivation, c) l'influence de la connaissance des conditions socioculturelles des individus quand ils transforment motivation en action (i.e. information structurale) et (d) la prévision de l'impact environnemental sur le maintien potentiel de divers comportements