Hydrogen atom in phase space. The Kirkwood-Rihaczek representation

We present a phase-space representation of the hydrogen atom using the Kirkwood-Rikaczek distribution function. This distribution allows us to obtain analytical results, which is quite unique because an exact analytical form of the Wigner functions corresponding to the atom states is not known. We show how the Kirkwood-Rihaczek distribution reflects properties of the hydrogen atom wave functions in position and momentum representations.Comment: 5 pages (and 5 figures

Ab initio many-body calculations on infinite carbon and boron-nitrogen chains

In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield results were obtained using the restricted Hartree-Fock approach, while the many-body effects were taken into account by second-order M{\o}ller-Plesset perturbation theory and the coupled-cluster approach. The calculations were performed using 6-31$G^{**}$ basis sets, including the d-type polarization functions. Both at the Hartree-Fock (HF) and the correlated levels we find that the infinite carbon chain exhibits bond alternation with alternating single and triple bonds, while the boron-nitrogen chain exhibits equidistant bonds. In addition, we also performed density-functional-theory-based local density approximation (LDA) calculations on the infinite carbon chain using the same basis set. Our LDA results, in contradiction to our HF and correlated results, predict a very small bond alternation. Based upon our LDA results for the carbon chain, which are in agreement with an earlier LDA calculation calculation [ E.J. Bylaska, J.H. Weare, and R. Kawai, Phys. Rev. B 58, R7488 (1998).], we conclude that the LDA significantly underestimates Peierls distortion. This emphasizes that the inclusion of many-particle effects is very important for the correct description of Peierls distortion in one-dimensional systems.Comment: 3 figures (included). To appear in Phys. Rev.

Quasipinning and selection rules for excitations in atoms and molecules

Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for fermionic natural occupation numbers {ni }. A recent analysis of the pure N-representability problem provides a wide set of inequalities for the {ni}, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study of the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some of them leads to selection rules for the dominant configurations in configuration interaction expansions, in favorable cases providing means for significantly reducing their computational requirements

Nucleation of a sodium droplet on C60

We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1<=n<=30, we find that Na_nC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n=>8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.Comment: 17 pages, 10 figure

Low-energy electronic states of carbon nanocones in an electric field

«Non v’è salvezza al di fuori del mostruoso»; «la diserzione, intrinseca alla letteratura, diventa nel fantastico sfida blasfema, obiezione, tradimento»: in questi passi, lo scrittore italiano Giorgio Manganelli (1922-1990) riafferma la portata trasgressiva della sua opera, indicando nel superamento dei limiti razionali, del verosimile, dell’accettabile o, in altre parole, del narrabile la via per sottrarre la letteratura ad una funzione strumentale. Così, nel privilegiarla come atto di linguaggio e nel disimpegnarla da mansioni mimetico-realistiche, Manganelli la popola di esseri informi e metamorfici. Ad esempio, in opere quali Hilarotragoedia (1964) e Dall’inferno (1985) il mostruoso non si presenta come qualcosa di aberrante, ma piuttosto come il risultato di una sorta di teologia paradossale, in grado di sovvertire o burlare le grandi convenzioni umane. Partendo da tali questioni, l’articolo affronterà il tema del mostro quale infrazione e sovversione essenziali allo scardinamento di un orizzonte ermeneutico antropocentrico, come voleva, tra gli altri, Foucault. «There is no salvation beyond the monstrous»; «desertion, intrinsic to literature, becomes in the Fantastic a blasphemous challenge, objection and betrayal»: with these words, the Italian writer Giorgio Manganelli (1922-1990) reaffirms the transgression of his work. With the overcoming of rational limits, of the plausible, of the acceptable or, in other words, of the tellable, the writer illustrates the way to prevent the use of literature as an instrumental function. Therefore, by using literature as an act of speech and by disengaging it from its mimetic-realistic responsibilities, Manganelli populates it with shapeless and metamorphic beings. In works such as Hilarotragoedia (1964) and From Hell (1985), for example, the monstrous does not resemble something aberrant, but rather it represents a kind of paradoxical theology, capable of subverting or mocking the great human convictions. Starting from these questions, this paper will approach the subject of the monster as infringement and subversion essential for the disruption of a hermeneutic and anthropocentric horizon, as Foucault, among others, wished

Parallels, prescience and the past: analogical reasoning and contemporary international politics

Analogical reasoning has held a perpetual appeal to policymakers who have often drafted in historical metaphor as a mode of informing decision-making. However, this article contends that since the beginning of the ‘War on Terror’ we have arguably seen the rise of a more potent form of analogy, namely ones that are selected because they fulfil an ideological function. Analogical reasoning as a tool of rational decision-making has increasingly become replaced by analogical reasoning as a tool of trenchant ideologically-informed policy justification. This article addresses three key areas which map out the importance of analogical reasoning to an understanding of developments in contemporary international politics: the relationship between history and politics, in intellectual and policy terms; a critical assessment of the appeal that analogical reasoning holds for policymakers; and the development of a rationale for a more effective use of history in international public policymaking

ERYTHROPOIETIN FOR THE TREATMENT OF SUBARACHNOID HEMORRAGE: A FEASIBLE INGREDIENT FOR A SUCCESS MEDICAL RECIPE

Subaracnhoid hemorrage (SAH) following aneurysm bleeding accounts for 6% to 8% of all cerebrovascular accidents. Althoug an aneurysm can be effectively managed by surgery or endovascular therapy, delayed cerebral ischemia is diagnosed in a high percentage of patients resulting in significant morbility and mortality. Cerebral vasospasm occurs in more than half of all patients after aneurysm rupture and is recognized as the leading cause of delayed cerebral ischemia after SAH. Hemodynamic strategies and endovascular procedures may be considered fo the treatment of cerebral vasospasm. In recent years, the mechanism contributing to the development of vasospasm, abnormal reactivity of cerebral arteries and cerebral ischemia following SAH, have been intensively investigated. A number of pathological processes have been identified in the pathogenesis of vasospasm including endothelial injury, smooth muscle cell contraction from spasmogenic substances produced by the subarachnoid blood clots, changes in vascular responsiveness and inflammatory response of the vascular endothelium. to date, the current therapeutic interventions remain ineffective being limited to the manipulation os systemic blood pressure, variation of blood volume and viscosity, and control of arterial carbon dioxide tension. In this scenario, the hormone erythropoietin (EPO), has been found to exert neuroprotective action during experimental SAH when its recombinant form (rHuEPO) is systematically administered. However, recent translation of experimental data into clinical trials has suggested an unclear role of recombinant human EPO in the setting of SAH. In this context, the aim of the recurrent review is to present current evidence on the potential role of EPO in cerebrovascular dysfunction following aneurysmal subarachnoid hemorrage

Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au

We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient and the I-V characteristic. In particular, we compare prototypical interface distortions, including vacancies and metallic impurities.Comment: 15 pages, 10 figure

Quasipinning and selection rules for excitations in atoms and molecules

Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers $\{n_i\}$. A recent analysis of the pure $N$-representability problem provides a wide set of inequalities for the $\{n_i\}$, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some of them leads to selection rules for the dominant configurations in configuration interaction expansions, in favorable cases providing means for significantly reducing their computational requirements.Comment: 12 pages, 15 figures, new references, some typos corrected and a new section adde

Test of a simple and flexible S8 model molecule in alpha-s8 crystals

Alpha S8 is the most stable crystalline form, at ambient pressure and temperature (STP), of elemental sulfur. In this paper we analyze the zero pressure low temperature part of the phase diagram of this crystal, in order to test a simple and flexible model molecule. The calculations consist in a series of molecular dynamics (MD) simulations, performed in the constant pressure- constant temperature ensemble. Our calculations show that this model, that gives good results for three crystalline phases at STP and T>~300 K, fails at low temperatures, predicting a structural phase transition at 200 K where there should be none.Comment: 6 pages, 4 figures, submitted to Chem. Phys. Lett, a figure change