Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.

On the mixing property for a class of states of relativistic quantum fields

Let omega be a factor state on the quasilocal algebra A of observables generated by a relativistic quantum field, which, in addition, satisfies certain regularity conditions [satisfied by ground states and the recently constructed thermal states of the P(phi)(2) theory]. We prove that there exist space- and time-translation invariant states, some of which are arbitrarily close to omega in the weak * topology, for which the time evolution is weakly asymptotically Abelian. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3372623]

Position-dependent noncommutativity in quantum mechanics

The model of the position-dependent noncommutativity in quantum mechanics is proposed. We start with given commutation relations between the operators of coordinates [(x) over cap (i), (x) over cap (j)] = omega(ij) ((x) over cap), and construct the complete algebra of commutation relations, including the operators of momenta. The constructed algebra is a deformation of a standard Heisenberg algebra and obeys the Jacobi identity. The key point of our construction is a proposed first-order Lagrangian, which after quantization reproduces the desired commutation relations. Also we study the possibility to localize the noncommutativity.

Passage of radiation through wormholes of arbitrary shape

We study quasinormal modes and scattering properties via calculation of the S matrix for scalar and electromagnetic fields propagating in the background of spherically symmetric and axially symmetric traversable Lorentzian wormholes of a generic shape. Such wormholes are described by the general Morris-Thorne ansatz. The properties of quasinormal ringing and scattering are shown to be determined by the behavior of the wormhole's shape function b(r) and shift factor Phi(r) near the throat. In particular, wormholes with the shape function b(r), such that b(dr) approximate to 1, have very long-lived quasinormal modes in the spectrum. We have proved that the axially symmetric traversable Lorentzian wormholes, unlike black holes and other compact rotating objects, do not allow for superradiance. As a by-product we have shown that the 6th order WKB formula used for scattering problems of black or wormholes gives quite high accuracy and thus can be used for quite accurate calculations of the Hawking radiation processes around various black holes.

Understanding the ""Antikick"" in the Merger of Binary Black Holes

The generation of a large recoil velocity from the inspiral and merger of binary black holes represents one of the most exciting results of numerical-relativity calculations. While many aspects of this process have been investigated and explained, the ""antikick,"" namely, the sudden deceleration after the merger, has not yet found a simple explanation. We show that the antikick can be understood in terms of the radiation from a deformed black hole where the anisotropic curvature distribution on the horizon correlates with the direction and intensity of the recoil. Our analysis is focused on Robinson-Trautman spacetimes and allows us to measure both the energies and momenta radiated in a gauge-invariant manner. At the same time, this simpler setup provides the qualitative and quantitative features of merging black holes, opening the way to a deeper understanding of the nonlinear dynamics of black-hole spacetimes.

On quantum integrability of the Landau-Lifshitz model

We investigate the quantum integrability of the Landau-Lifshitz (LL) model and solve the long-standing problem of finding the local quantum Hamiltonian for the arbitrary n-particle sector. The particular difficulty of the LL model quantization, which arises due to the ill-defined operator product, is dealt with by simultaneously regularizing the operator product and constructing the self-adjoint extensions of a very particular structure. The diagonalizibility difficulties of the Hamiltonian of the LL model, due to the highly singular nature of the quantum-mechanical Hamiltonian, are also resolved in our method for the arbitrary n-particle sector. We explicitly demonstrate the consistency of our construction with the quantum inverse scattering method due to Sklyanin [Lett. Math. Phys. 15, 357 (1988)] and give a prescription to systematically construct the general solution, which explains and generalizes the puzzling results of Sklyanin for the particular two-particle sector case. Moreover, we demonstrate the S-matrix factorization and show that it is a consequence of the discontinuity conditions on the functions involved in the construction of the self-adjoint extensions.

Gravitational wave recoil in Robinson-Trautman spacetimes

We consider the gravitational recoil due to nonreflection-symmetric gravitational wave emission in the context of axisymmetric Robinson-Trautman spacetimes. We show that regular initial data evolve generically into a final configuration corresponding to a Schwarzschild black hole moving with constant speed. For the case of (reflection-)symmetric initial configurations, the mass of the remnant black hole and the total energy radiated away are completely determined by the initial data, allowing us to obtain analytical expressions for some recent numerical results that have appeared in the literature. Moreover, by using the Galerkin spectral method to analyze the nonlinear regime of the Robinson-Trautman equations, we show that the recoil velocity can be estimated with good accuracy from some asymmetry measures (namely the first odd moments) of the initial data. The extension for the nonaxisymmetric case and the implications of our results for realistic situations involving head-on collision of two black holes are also discussed.

Finite-size corrections to entanglement in quantum critical systems

We analyze the finite-size corrections to entanglement in quantum critical systems. By using conformal symmetry and density functional theory, we discuss the structure of the finite-size contributions to a general measure of ground state entanglement, which are ruled by the central charge of the underlying conformal field theory. More generally, we show that all conformal towers formed by an infinite number of excited states (as the size of the system L -> infinity) exhibit a unique pattern of entanglement, which differ only at leading order (1/L)(2). In this case, entanglement is also shown to obey a universal structure, given by the anomalous dimensions of the primary operators of the theory. As an illustration, we discuss the behavior of pairwise entanglement for the eigenspectrum of the spin-1/2 XXZ chain with an arbitrary length L for both periodic and twisted boundary conditions.

Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M(13). First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first- principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M(13) structures. Several new lower energy configurations were identified, e. g., Pd(13), W(13), Pt(13), etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au(13), we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained by the chemistry picture of occupation of the bonding and antibonding states.

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

First-principles density-functional theory studies have reported open structures based on the formation of double simple-cubic (DSC) arrangements for Ru(13), Rh(13), Os(13), and Ir(13), which can be considered an unexpected result as those elements crystallize in compact bulk structures such as the face-centered cubic and hexagonal close-packed lattices. In this work, we investigated with the projected augmented wave method the dependence of the lowest-energy structure on the local and semilocal exchange-correlation (xc) energy functionals employed in density-functional theory. We found that the local-density approximation (LDA) and generalized-gradient formulations with different treatment of the electronic inhomogeneities (PBE, PBEsol, and AM05) confirm the DSC configuration as the lowest-energy structure for the studied TM(13) clusters. A good agreement in the relative total energies are obtained even for structures with small energy differences, e. g., 0.10 eV. The employed xc functionals yield the same total magnetic moment for a given structure, i.e., the differences in the bond lengths do not affect the moments, which can be attributed to the atomic character of those clusters. Thus, at least for those systems, the differences among the LDA, PBE, PBEsol, and AM05 functionals are not large enough to yield qualitatively different results. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3577999]

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co(13), Rh(13), and Hf(13)

The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation-LDA) and semilocal (generalized gradient approximation-GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA + U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA + U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

POSITIVITY PROPERTIES OF THE FOURIER TRANSFORM AND THE STABILITY OF PERIODIC TRAVELLING-WAVE SOLUTIONS

In this paper we establish a method to obtain the stability of periodic travelling-wave solutions for equations of Korteweg-de Vries-type u(t) + u(p)u(x) - Mu(x) = 0, with M being a general pseudodifferential operator and where p >= 1 is an integer. Our approach uses the theory of totally positive operators, the Poisson summation theorem, and the theory of Jacobi elliptic functions. In particular we obtain the stability of a family of periodic travelling waves solutions for the Benjamin Ono equation. The present technique gives a new way to obtain the existence and stability of cnoidal and dnoidal waves solutions associated with the Korteweg-de Vries and modified Korteweg-de Vries equations, respectively. The theory has prospects for the study of periodic travelling-wave solutions of other partial differential equations.

Can we make a Bohmian electron reach the speed of light, at least for one instant?

In Bohmian mechanics, a version of quantum mechanics that ascribes world lines to electrons, we can meaningfully ask about an electron's instantaneous speed relative to a given inertial frame. Interestingly, according to the relativistic version of Bohmian mechanics using the Dirac equation, a massive particle's speed is less than or equal to the speed of light, but not necessarily less. That is, there are situations in which the particle actually reaches the speed of light-a very nonclassical behavior. That leads us to the question of whether such situations can be arranged experimentally. We prove a theorem, Theorem 5, implying that for generic initial wave functions the probability that the particle ever reaches the speed of light, even if at only one point in time, is zero. We conclude that the answer to the question is no. Since a trajectory reaches the speed of light whenever the quantum probability current (psi) over bar gamma(mu)psi is a lightlike 4-vector, our analysis concerns the current vector field of a generic wave function and may thus be of interest also independently of Bohmian mechanics. The fact that the current is never spacelike has been used to argue against the possibility of faster-than-light tunneling through a barrier, a somewhat similar question. Theorem 5, as well as a more general version provided by Theorem 6, are also interesting in their own right. They concern a certain property of a function psi : R(4) -> C(4) that is crucial to the question of reaching the speed of light, namely being transverse to a certain submanifold of C(4) along a given compact subset of space-time. While it follows from the known transversality theorem of differential topology that this property is generic among smooth functions psi : R(4) -> C(4), Theorem 5 asserts that it is also generic among smooth solutions of the Dirac equation. (C) 2010 American Institute of Physics. [doi:10.1063/1.3520529]

COUNTABLE GROUPS OF ISOMETRIES ON BANACH SPACES

A group G is representable in a Banach space X if G is isomorphic to the group of isometrics on X in some equivalent norm. We prove that a countable group G is representable in a separable real Banach space X in several general cases, including when G similar or equal to {-1,1} x H, H finite and dim X >= vertical bar H vertical bar or when G contains a normal subgroup with two elements and X is of the form c(0)(Y) or l(p)(Y), 1 <= p < +infinity. This is a consequence of a result inspired by methods of S. Bellenot (1986) and stating that under rather general conditions on a separable real Banach space X and a countable bounded group G of isomorphisms on X containing -Id, there exists an equivalent norm on X for which G is equal to the group of isometrics on X. We also extend methods of K. Jarosz (1988) to prove that any complex Banach space of dimension at least 2 may be renormed with an equivalent complex norm to admit only trivial real isometries, and that any complexification of a Banach space may be renormed with an equivalent complex norm to admit only trivial and conjugation real isometrics. It follows that every real Banach space of dimension at least 4 and with a complex structure may be renormed to admit exactly two complex structures up to isometry, and that every real Cartesian square may be renormed to admit a unique complex structure up to isometry.

Effect of terbium(III) on the binding of aromatic guests with sodium taurocholate aggregates

The effect of binding Tb(3+) to sodium taurocholate aggregates containing polyaromatic hydrocarbon guests was examined using pyrene and 1-ethylnaphthalene as guests that bind to the primary aggregate, and 1-naphthyl-1-ethanol as a secondary aggregate guest. Time-resolved fluorescence quenching studies were used to study the binding site properties, while laser flash photolysis quenching studies provided information on the dynamics of the guest-aggregate system. Both the primary and secondary aggregate binding sites became more compact in the presence of bound Tb(3+), while only the primary aggregate became more accessible to anionic molecules. The binding dynamics for the guest-primary aggregate system became faster when Tb(3+) was bound to the aggregate. In contrast, for the guest-secondary aggregate the presence of Tb(3+) resulted in a small decrease in the dissociation rate constant. The influence of bound Tb(3+) on the primary and secondary bile salt aggregates is significantly different, which affects how these aggregates can be used as supramolecular host systems to modify guest reactivity.