Coulomb correlation in presence of spin-orbit coupling: application to plutonium

Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like LDA+$U$, LDA + DMFT (Dynamical Mean Field Theory), and LDA+Gutzwiller used a simple model interaction $U$. In this article we generalize the solution of the full Coulomb matrix involving $F^{(0)}$ to $F^{(6)}$ parameters, which is usually presented in terms of an $\ell m_\ell$ basis, into a $jm_{j}$ basis of the total angular momentum, where we also include spin-orbit coupling; this type of theory is needed for a reliable description of $f$-state elements like plutonium, which we use as an example of our theory. Close attention will be paid to spin-flip terms, which are important in multiplet theory but that have been usually neglected in these kinds of studies. We find that, in a density-density approximation, the $jm_j$ basis results provide a very good approximation to the full Coulomb matrix result, in contrast to the much less accurate results for the more conventional $\ell m_\ell$ basis

On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and polarizable character of the interacting particles. The set of points of the quantum mechanical potential energy surfaces are calculated up to the MP2 level. The nonadditive many-body contributions were included explicitly at the three-body terms. Structural and energetic properties of the [ X(H2O)n ]- clusters (n=1 – 6) are studied with the new interaction potentials developed. Halide aqueous solutions are also studied by means of Monte Carlo simulations. The agreement between experimental and our predicted estimations shows the good behavior of the proposed potentials. The developed potentials are able to properly describe both the microsolvation of clusters in gas phase and their hydration in aqueous solutions. The different nature of the interactions among F-, Br-, I- and water appears in the set of studied properties, thus giving a gradual change in the behavior along the group.Dirección General de Investigaciones Científicas y Técnicas BQU2002-0221

Impaired beta-adrenoceptor-induced relaxation in small mesenteric arteries from DOCA-salt hypertensive rats is due to reduced K-Ca channel activity

beta-Adrenoceptor (beta-AR)-mediated relaxation plays an important role in the regulation of vascular tone. beta-AR-mediated vascular relaxation is reduced in various disease states and aging. We hypothesized that beta-AR-mediated vasodilatation is impaired in DOCA-salt hypertension due to alterations in the cAMP pathway. beta-AR-mediated relaxation was determined in small mesenteric arteries from DOCA-salt hypertensive and control uninephrectomized (Uni) rats. To exclude nitric oxide (NO) and cyclooxygenase (COX) pathways, relaxation responses were determined in the presence of L-NNA and indomethacin, NO synthase inhibitor and COX inhibitors, respectively. Isoprenaline (ISO)-induced relaxation was reduced in arteries from DOCA-salt compared to Uni rats. Protein kinase A (PKA) inhibitors (H89 or Rp-cAMPS) or adenylyl cyclase inhibitor (SQ22536) did not abolish the difference in ISO-induced relaxation between the groups. Forskolin (adenylyl cyclase activator)-induced relaxation was similar between the groups. The inhibition of IKCa/SKCa channels (TRAM-34 plus UCL1684) or BKCa channels (iberiotoxin) reduced ISO-induced relaxation only in Uni rats and abolished the relaxation differences between the groups. The expression of SKCa channel was decreased in DOCA-salt arteries. The expression of BKCa channel a subunit was increased whereas the expression of BKCa channel p subunit was decreased in DOCA-salt arteries. The expression of receptor for activated C kinase 1 (RACK1), which is a binding protein for BKG, channel and negatively modulates its activity, was increased in DOCA-salt arteries. These results suggest that the impairment of beta-AR-mediated relaxation in DOCA-salt mesenteric arteries may be attributable to altered IKCa/SKCa and/or BKCa channels activities rather than cAMP/PKA pathway. Impaired beta-AR-stimulated BKCa channel activity may be due to the imbalance between its subunit expressions and RACK1 upregulation. (C) 2012 Elsevier Ltd. All rights reserved.NIH [R01 HL071138, 1201 DK083685]Naito Foundation Japa

Psychopolitics: Peter Sedgwick’s legacy for mental health movements

This paper re-considers the relevance of Peter Sedgwick's Psychopolitics (1982) for a politics of mental health. Psychopolitics offered an indictment of ‘anti-psychiatry’ the failure of which, Sedgwick argued, lay in its deconstruction of the category of ‘mental illness’, a gesture that resulted in a politics of nihilism. ‘The radical who is only a radical nihilist’, Sedgwick observed, ‘is for all practical purposes the most adamant of conservatives’. Sedgwick argued, rather, that the concept of ‘mental illness’ could be a truly critical concept if it was deployed ‘to make demands upon the health service facilities of the society in which we live’. The paper contextualizes Psychopolitics within the ‘crisis tendencies’ of its time, surveying the shifting welfare landscape of the subsequent 25 years alongside Sedgwick's continuing relevance. It considers the dilemma that the discourse of ‘mental illness’ – Sedgwick's critical concept – has fallen out of favour with radical mental health movements yet remains paradigmatic within psychiatry itself. Finally, the paper endorses a contemporary perspective that, while necessarily updating Psychopolitics, remains nonetheless ‘Sedgwickian’

Two-Center Integrals for r_{ij}^{n} Polynomial Correlated Wave Functions

All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at most four electrons

Open Mushrooms: Stickiness revisited

We investigate mushroom billiards, a class of dynamical systems with sharply divided phase space. For typical values of the control parameter of the system $\rho$, an infinite number of marginally unstable periodic orbits (MUPOs) exist making the system sticky in the sense that unstable orbits approach regular regions in phase space and thus exhibit regular behaviour for long periods of time. The problem of finding these MUPOs is expressed as the well known problem of finding optimal rational approximations of a real number, subject to some system-specific constraints. By introducing a generalized mushroom and using properties of continued fractions, we describe a zero measure set of control parameter values $\rho\in(0,1)$ for which all MUPOs are destroyed and therefore the system is less sticky. The open mushroom (billiard with a hole) is then considered in order to quantify the stickiness exhibited and exact leading order expressions for the algebraic decay of the survival probability function $P(t)$ are calculated for mushrooms with triangular and rectangular stems.Comment: 21 pages, 11 figures. Includes discussion of a three-dimensional mushroo

Quantum probabilities as Dempster-Shafer probabilities in the lattice of subspaces.

yesThe orthocomplemented modular lattice of subspaces L[H(d)] , of a quantum system with d-dimensional Hilbert space H(d), is considered. A generalized additivity relation which holds for Kolmogorov probabilities is violated by quantum probabilities in the full lattice L[H(d)] (it is only valid within the Boolean subalgebras of L[H(d)] ). This suggests the use of more general (than Kolmogorov) probability theories, and here the Dempster-Shafer probability theory is adopted. An operator D(H1,H2) , which quantifies deviations from Kolmogorov probability theory is introduced, and it is shown to be intimately related to the commutator of the projectors P(H1),P(H2) , to the subspaces H 1, H 2. As an application, it is shown that the proof of the inequalities of Clauser, Horne, Shimony, and Holt for a system of two spin 1/2 particles is valid for Kolmogorov probabilities, but it is not valid for Dempster-Shafer probabilities. The violation of these inequalities in experiments supports the interpretation of quantum probabilities as Dempster-Shafer probabilities

Psychotherapy in historical perspective

This article will briefly explore some of the ways in which the past has been used as a means to talk about psychotherapy as a practice and as a profession, its impact on individuals and society, and the ethical debates at stake. It will show how, despite the multiple and competing claims about psychotherapy’s history and its meanings, historians themselves have, to a large degree, not attended to the intellectual and cultural development of many therapeutic approaches. This absence has the potential consequence of implying that therapies have emerged as value-free techniques, outside of a social, economic and political context. The relative neglect of psychotherapy, by contrast with the attention historians have paid to other professions, particularly psychiatry, has also underplayed its societal impact. This article will foreground some of the instances where psychotherapy has become an object of emerging historical interest, including the new research that forms the substance of this special issue of History of the Human Sciences

Mental disorder and social deviance

Social deviance refers to actions or behaviors that violate social norms. Since the declassification of homosexuality and development of DSM-III, one of the aims of a definition of mental disorder has been to make explicit the distinction between mental disorder and social deviance. It is well-recognized that psychiatric disorders frequently manifest as violations of social norms, and the validity of the distinction between disorder and deviance has been of great interest to philosophers of psychiatry. This article provides an overview of some of the major conceptual strategies that have been discussed as a means of discriminating between mental disorder and social deviance, and the extent to which these strategies can be said to be philosophically successful. Specifically, we review DSM's definition of mental disorder, notions of dysfunctions (commonsensical, clinical, naturalist), intrinsic and socially constituted distress, disability, 3E perspectives and functional norms, and ethical and political approaches to this question. Current philosophical strategies don’t offer a distinct dividing line between disorder and deviance, but they help illuminate the relevant considerations involved. It may be concluded that the distinction between disorder and deviance is not simply discovered but also negotiated between competing values

Lower and upper probabilities in the distributive lattice of subsystems

yesThe set of subsystems ∑ (m) of a finite quantum system ∑(n) (with variables in Ζ(n)) together with logical connectives, is a distributive lattice. With regard to this lattice, the ℓ(m | ρn) = Tr ((m) ρn ) (where (m) is the projector to ∑(m)) obeys a supermodularity inequality, and it is interpreted as a lower probability in the sense of the Dempster–Shafer theory, and not as a Kolmogorov probability. It is shown that the basic concepts of the Dempster–Shafer theory (lower and upper probabilities and the Dempster multivaluedness) are pertinent to the quantum formalism of finite systems