Freezing of 4He and its liquid-solid interface from density functional theory

We show that, at high densities, fully variational solutions of solidlike types can be obtained from a density functional formalism originally designed for liquid 4He . Motivated by this finding, we propose an extension of the method that accurately describes the solid phase and the freezing transition of liquid 4He at zero temperature. The density profile of the interface between liquid and the (0001) surface of the 4He crystal is also investigated, and its surface energy evaluated. The interfacial tension is found to be in semiquantitative agreement with experiments and with other microscopic calculations. This opens the possibility to use unbiased density functional (DF) methods to study highly nonhomogeneous systems, like 4He interacting with strongly attractive impurities and/or substrates, or the nucleation of the solid phase in the metastable liquid.

Some problems of discrete function theory

An attempt is made by the researcher to establish a theory of discrete functions in the complex plane. Classical analysis q-basic theory, monodiffric theory, preholomorphic theory and q-analytic theory have been utilised to develop concepts like differentiation, integration and special functions.

First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

Kant en los problemas de filosofía de la mente contemporánea entre D. Davidson y J. Kim: un argumento a favor del Monismo Anómalo

El Monismo Anómalo que Donald Davidson postuló como posible derrotero a propósito de los problemas latentes en filosofía de la mente contemporánea ha sido víctima de serias críticas, en especial aquellas planteadas por Jaegwon Kim. Sin embargo, una lectura que incluya las referencia que Davidson hizo del proyecto que Kant desarrolló en la Tercera Antinomia de la Razón Pura puede servir para ofrecer una lectura a favor de su proyecto.

One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals

ASYM20: a program for force constant and normal coordinate calculations, with a critical review of the theory involved

The theory of harmonic force constant refinement calculations is reviewed, and a general-purpose program for force constant and normal coordinate calculations is described. The program, called ASYM20. is available through Quantum Chemistry Program Exchange. It will work on molecules of any symmetry containing up to 20 atoms and will produce results on a series of isotopomers as desired. The vibrational secular equations are solved in either nonredundant valence internal coordinates or symmetry coordinates. As well as calculating the (harmonic) vibrational wavenumbers and normal coordinates, the program will calculate centrifugal distortion constants, Coriolis zeta constants, harmonic contributions to the α′s. root-mean-square amplitudes of vibration, and other quantities related to gas electron-diffraction studies and thermodynamic properties. The program will work in either a predict mode, in which it calculates results from an input force field, or in a refine mode, in which it refines an input force field by least squares to fit observed data on the quantities mentioned above. Predicate values of the force constants may be included in the data set for a least-squares refinement. The program is written in FORTRAN for use on a PC or a mainframe computer. Operation is mainly controlled by steering indices in the input data file, but some interactive control is also implemented.

A case of four-coordinate silver(I) adopting a high energy planar geometry. Experiment and theory

The ligands PhL and MeL are obtained by condensing 2-formylpyridine with benzil dihydrazone and diacetyl dihydrazone, respectively, in 2: 1 molar proportion. With silver( I), PhL yields a double-stranded dinuclear cationic helicate 1 in which the metal is tetrahedral but MeL gives a cationic one-dimensional polymeric complex 2 where silver( I) is distorted square planar and the ligand backbone is nearly planar. In both complexes, metal: ligand ratio is 1: 1. Ab initio calculations on the ligands at the HF/6-31+G* level reveal that while PhL strongly prefers a helical conformation, MeL has a natural inclination to remain in a planar conformation. Density functional theory calculations on model silver( I) complexes show that formation of the linear polymer in the case of MeL is also an important factor in imposing the planar geometry of Ag(I) in 2.

A new theory of educational change - punctuated equilibrium: the case of the internationalisation of Higher Education institutions

This article argues for a new theoretical paradigm for the analysis of change in educational institutions that is able to deal with such issues as readiness for change, transformational change and the failure of change strategies. Punctuated equilibrium (Tushman and Romanelli, 1985) is a theory which has wide application. It envisages long-term change as being made up of a succession of long periods of relative stability interspersed by brief periods of rapid profound change. In the periods of stability only relatively small incremental changes are possible. The periods of transformational change may be triggered by external or internal influences. A recent study of the long-term process of internationalisation in higher education institutions shows evidence to support the theory: long periods of incremental change, events precipitating profound change and the failure of externally imposed attempts to change. Also, as the theory predicts, changes in collegial organisations are slower and more uncertain than changes in managed organisations.

Field manual 3-24 and the heritage of counterinsurgency theory

The Counterinsurgency Manual FM 3-24 has been accused of being over-dependent on the counterinsurgency 'classics' Galula and Thompson. But comparison reveals that it is different in spirit. Galula and Thompson seek practical control; the Manual seeks to build 'legitimacy'. Its concept of legitimacy is superficially Weberian, but owes more to the writings of the American Max Manwaring. The Manual presupposes that a rights-based legal order can (other things being equal) be made to be cross-culturally attractive; 'effective governance' by itself can build legitimacy. The fusion of its methods with an ideology creates unrealistic criteria for success. Its weaknesses suggest a level of incapacity to think politically that will, in time, result in further failures.

Memento mori: the uses of the future imperative in the Carmina Latina Epigraphica

This paper offers an examination of the use(s) of the future imperative in the Latin verse inscriptions. Following introductory considerations about speech act theory, the use of directives, and politeness (with special emphasis on the Carmina Latina Epigraphica), the paper gives an overview of relevant instances. It presents an argument in favour of a (re-)interpretation of the Latin future imperative as a mode to express deontic and thetic arrangements with little immediacy. Additionally, it is possible to detect traces of a deliberate use of the future imperative as a means of marking linguistic register in contexts where it otherwise, if following a more traditional concept of the future imperative, would seem out of place

Density functional theory study of rutile VO2 surfaces

We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface orientation is the (110). The equilibrium morphology of a VO2(R) particle has an acicular shape, laterally confined by (110) planes and topped by (011) planes. The redox properties of the (110) surface are investigated by calculating the relative surface free energies of the non-stoichiometric compositions as a function of oxygen chemical potential. It is found that the VO2(110) surface is oxidized with respect to the stoichiometric composition, not only at ambient conditions but also at the more reducing conditions under which bulk VO2 is stable in comparison with bulk V2O5. The adsorbed oxygen forms surface vanadyl species much more favorably than surface peroxo species.

Shared parenting, law and policy: considering power within the framework of autopoietic theory

This paper uses the last few decades’ developments in the area of shared parenting to explore power within the framework of autopoietic theory. It traces how, prompted by turbulence from the political subsystem, family law has made several unsuccessful attempts to solve the perceived problem of post-separation dual-household parenting. It agrees with Luhmann and Teubner that closed autopoietic systems’ developments are limited by their normative and cognitive frameworks, and also argues that changes, which have occurred in family law, show that closed social systems do not function in total isolation. It considers power as ego’s ability to limit alter’s choices. In our functionally differentiated society, with its recent proliferation of communication, power appears more diffuse and impossible to plot into causal one-way relationships.

The tragedy of non-ideal theory

This paper has three aims. First, it argues that the present use of ‘ideal theory’ is unhelpful, and that an earlier and apparently more natural use focusing on perfection would be preferable. Second, it has tried to show that revision of the use of the term would better expose two distinctive normative issues, and illustrated that claim by showing how some contributors to debates about ideal theory have gone wrong partly through not distinguishing them. Third, in exposing those two distinct normative issues, it has revealed a particular way in which ideal theory even under the more specific, revisionary definition will often be central to working out what to do in non-ideal circumstances. By clarifying the terms on which debates over ideal and non-ideal theory should take place, and highlighting the particular problems each deals with, it tries to clear the ground for turning to the actual problem, which is what to do in our non-ideal and often tragic circumstances.

A estética transcendental kantiana à luz de Strawson

This work s objective is to make a literal interpretation of Kant s Aesthetic transcendental, the first pilaster of sustentation of the epistemology of Kant and to interpret it at Strawson s light. It contains the doctrine of sensitivity responsible for the intuitions, which rests on the concepts of space and time, and, with this, the tematização of two important questions. For Kant s philosophy in its epistemologic source what s the importance of the concepts of and time? How these concepts of space and time inscribe themselves with such statute as an investigatory task of metaphysics? The specification of the concepts of space and time as ingredients of the theories treated and enrolled in this work are segmented of the Aesthetic transcendental of Kant, and interpreted under Strawson s light. The research is divided in two chapter; first, constituted of two parts, the first part presents an introduction to the Aesthetic transcendental of Kant, to show the doctrine of the sensitivity which is part of with its forms space and time, authentic forms of the intuition. The second chapter, is constituted of four parts, that deal with the interpretation of the austere model of Strawson and related with Kant s transcendental Aesthetic. The conclusion of our work, about the declared objection of Strawson in its austere interpretation that refuses the idea of space and time, even keeping its a priori character, cannot be accepted. The apriority, the intuitivity and the ideality are theories non-separable in a coherent boarding of space and time of Kant s model of epistemology

Quantum state density and critical temperature in M-theory

We discuss the asymptotic properties of quantum states density for fundamental p-branes which can yield a microscopic interpretation of the thermodynamic quantities in M-theory. The matching of the BPS part of spectrum for superstring and supermembrane gives the possibility of getting membrane's results via string calculations. In the weak coupling limit of M-theory, the critical behavior coincides with the first-order phase transition in the standard string theory at temperature less than the Hagedorn's temperature T-H. The critical temperature at large coupling constant is computed by considering M-theory on manifold with topology R-9 circle times T-2. Alternatively we argue that any finite temperature can be introduced in the framework of membrane thermodynamics.