Quantum Monte Carlo study of small aluminum clusters Al-n (n=2-13)

Using fixed node diffusion quantum Monte Carlo (FN-DMC) simulations and density functional theory (DFT) within the generalized gradient approximations, we calculate the total energies of the relaxed and unrelaxed neutral, cationic, and anionic aluminum clusters, Al-n (n = 1-13). From the obtained total energies, we extract the ionization potential and electron detachment energy and compare with previous theoretical and experimental results. Our results for the electronic properties from both the FN-DMC and DFT calculations are in reasonably good agreement with the available experimental data. A comparison between the FN-DMC and DFT results reveals that their differences are a few tenths of electron volt for both the ionization potential and the electron detachment energy. We also observe two distinct behaviors in the electron correlation contribution to the total energies from smaller to larger clusters, which could be assigned to the structural transition of the clusters from planar to three-dimensional occurring at n = 4 to 5.

Low-temperature thermodynamic properties near the field-induced quantum critical point in NiCl2-4SC(NH2)(2)

We present a comprehensive experimental and theoretical investigation of the thermodynamic properties: specific heat, magnetization, and thermal expansion in the vicinity of the field-induced quantum critical point (QCP) around the lower critical field H-c1 approximate to 2 T in NiCl2-4SC(NH2)(2). A T-3/2 behavior in the specific heat and magnetization is observed at very low temperatures at H = H-c1, which is consistent with the universality class of Bose-Einstein condensation of magnons. The temperature dependence of the thermal expansion coefficient at H-c1 shows minor deviations from the expected T-1/2 behavior. Our experimental study is complemented by analytical calculations and quantum Monte Carlo simulations, which reproduce nicely the measured quantities. We analyze the thermal and the magnetic Gruneisen parameters, which are ideal quantities to identify QCPs. Both parameters diverge at H-c1 with the expected T-1 power law. By using the Ehrenfest relations at the second-order phase transition, we are able to estimate the pressure dependencies of the characteristic temperature and field scales.

QUASI-TOPOLOGICAL QUANTUM FIELD THEORIES AND Z(2) LATTICE GAUGE THEORIES

We consider a two-parameter family of Z(2) gauge theories on a lattice discretization T(M) of a three-manifold M and its relation to topological field theories. Familiar models such as the spin-gauge model are curves on a parameter space Gamma. We show that there is a region Gamma(0) subset of Gamma where the partition function and the expectation value h < W-R(gamma)> i of the Wilson loop can be exactly computed. Depending on the point of Gamma(0), the model behaves as topological or quasi-topological. The partition function is, up to a scaling factor, a topological number of M. The Wilson loop on the other hand, does not depend on the topology of gamma. However, for a subset of Gamma(0), < W-R(gamma)> depends on the size of gamma and follows a discrete version of an area law. At the zero temperature limit, the spin-gauge model approaches the topological and the quasi-topological regions depending on the sign of the coupling constant.

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

RATIONALE: Oxazolines have attracted the attention of researchers worldwide due to their versatility as carboxylic acid protecting groups, chiral auxiliaries, and ligands for asymmetric catalysis. Electrospray ionization tandem mass spectrometric (ESI-MS/MS) analysis of five 2-oxazoline derivatives has been conducted, in order to understand the influence of the side chain on the gas-phase dissociation of these protonated compounds under collision-induced dissociation (CID) conditions. METHODS: Mass spectrometric analyses were conducted in a quadrupole time-of-flight (Q-TOF) spectrometer fitted with electrospray ionization source. Protonation sites have been proposed on the basis of the gas-phase basicity, proton affinity, atomic charges, and a molecular electrostatic potential map obtained on the basis of the quantum chemistry calculations at the B3LYP/6-31 + G(d, p) and G2(MP2) levels. RESULTS: Analysis of the atomic charges, gas-phase basicity and proton affinities values indicates that the nitrogen atom is a possible proton acceptor site. On the basis of these results, two main fragmentation processes have been suggested: one taking place via neutral elimination of the oxazoline moiety (99 u) and another occurring by sequential elimination of neutral fragments with 72 u and 27 u. These processes should lead to formation of R+. CONCLUSIONS: The ESI-MS/MS experiments have shown that the side chain could affect the dissociation mechanism of protonated 2-oxazoline derivatives. For the compound that exhibits a hydroxyl at the lateral chain, water loss has been suggested to happen through an E2-type elimination, in an exothermic step. Copyright (C) 2012 John Wiley & Sons, Ltd.

Spectroscopic, Structural, and Conformational Properties of (Z)-4,4, 4-Trifluoro-3-(2-hydroxyethylamino)-1-(2-hydroxypheny1)-2-buten-1-one, C12H12F3NO3: A Trifluoromethyl-Substituted beta-Aminoenone

The ( Z)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-(2-hydroxyphenyl)-2-buten-1-one (C12H12F3NO3) compound was thoroughly studied by IR, Raman, UV-visible, and C-13 and F-19 NMR spectroscopies. The solid-state molecular structure was determined by X-ray diffraction methods. It crystallizes in the P2(1)/c space group with a = 12.1420(4) angstrom, b = 7.8210(3) angstrom, c := 13.8970(5) angstrom, beta = 116.162(2)degrees, and Z = 4 molecules per unit cell. The molecule shows a nearly planar molecular skeleton, favored by intramolecular OH center dot center dot center dot 0 and NH center dot center dot center dot 0 bonds, which are arranged in the lattice as an OH center dot center dot center dot 0 bonded polymer coiled around crystallographic 2-fold screw-axes. The three postulated tautomers were evaluated using quantum chemical calculations. The lowest energy tautomer (I) calculated with density functional theory methods agrees with the observed crystal structure. The structural and conformational properties are discussed considering the effect of the intra- and intermolecular hydrogen bond interactions.

Bose-Einstein Condensation of Magnons in NiCl2-4SC(NH2)(2)

A Bose-Einstein condensation (BEC) has been observed in magnetic insulators in the last decade. The condensed bosons are magnons associated with an ordered magnetic phase induced by a magnetic field. We review the experiments in the spin-gap compound NiCl2-4SC(NH2)(2), in which the formation of BEC occurs by applying a magnetic field at low temperatures. This is a contribution to the celebration of the 50th anniversary of the Solid State and Low Temperature Laboratory of the University of So Paulo, where this compound was first magnetically characterized.

The Ground State Energy per Site of the Quantum and Classical Edwards-Anderson Spin Glass in the Thermodynamic Limit

We derive general rigorous lower bounds for the average ground state energy per site e ((d)) of the quantum and classical Edwards-Anderson spin-glass model in dimensions d=2 and d=3 in the thermodynamic limit. For the classical model they imply that e ((2))a parts per thousand yena'3/2 and e ((3))a parts per thousand yena'2.204a <-.

Quantum exchange interaction of spherically symmetric plasmoids

We study nano-sized spherically symmetric plasma structures which are radial nonlinear oscillations of electrons in plasma. The effective interaction of these plasmoids via quantum exchange forces between ions is described. We calculate the energy of this interaction for the case of a dense plasma. The conditions when the exchange interaction is attractive are examined and it is shown that separate plasmoids can form a single object. The application of our results to the theoretical description of stable atmospheric plasma structures is considered. (C) 2012 Elsevier Ltd. All rights reserved.

Quantum critical scaling at a Bose-glass/superfluid transition: Theory and experiment for a model quantum magnet

In this paper we investigate the quantum phase transition from magnetic Bose Glass to magnetic Bose-Einstein condensation induced by amagnetic field in NiCl2 center dot 4SC(NH2)(2) (dichloro-tetrakis-thiourea-nickel, or DTN), doped with Br (Br-DTN) or site diluted. Quantum Monte Carlo simulations for the quantum phase transition of the model Hamiltonian for Br-DTN, as well as for site-diluted DTN, are consistent with conventional scaling at the quantum critical point and with a critical exponent z verifying the prediction z = d; moreover the correlation length exponent is found to be nu = 0.75(10), and the order parameter exponent to be beta = 0.95(10). We investigate the low-temperature thermodynamics at the quantum critical field of Br-DTN both numerically and experimentally, and extract the power-law behavior of the magnetization and of the specific heat. Our results for the exponents of the power laws, as well as previous results for the scaling of the critical temperature to magnetic ordering with the applied field, are incompatible with the conventional crossover-scaling Ansatz proposed by Fisher et al. [Phys. Rev. B 40, 546 (1989)]. However they can all be reconciled within a phenomenological Ansatz in the presence of a dangerously irrelevant operator.

Dirac fermions in strong electric field and quantum transport in graphene

Our previous results on the nonperturbative calculations of the mean current and of the energy-momentum tensor in QED with the T-constant electric field are generalized to arbitrary dimensions. The renormalized mean values are found, and the vacuum polarization contributions and particle creation contributions to these mean values are isolated in the large T limit; we also relate the vacuum polarization contributions to the one-loop effective Euler-Heisenberg Lagrangian. Peculiarities in odd dimensions are considered in detail. We adapt general results obtained in 2 + 1 dimensions to the conditions which are realized in the Dirac model for graphene. We study the quantum electronic and energy transport in the graphene at low carrier density and low temperatures when quantum interference effects are important. Our description of the quantum transport in the graphene is based on the so-called generalized Furry picture in QED where the strong external field is taken into account nonperturbatively; this approach is not restricted to a semiclassical approximation for carriers and does not use any statistical assumptions inherent in the Boltzmann transport theory. In addition, we consider the evolution of the mean electromagnetic field in the graphene, taking into account the backreaction of the matter field to the applied external field. We find solutions of the corresponding Dirac-Maxwell set of equations and with their help we calculate the effective mean electromagnetic field and effective mean values of the current and the energy-momentum tensor. The nonlinear and linear I-V characteristics experimentally observed in both low-and high-mobility graphene samples are quite well explained in the framework of the proposed approach, their peculiarities being essentially due to the carrier creation from the vacuum by the applied electric field. DOI: 10.1103/PhysRevD.86.125022

Temperature-dependent Raman study of thermal parameters in CdS quantum dots

We report on the strong temperature-dependent thermal expansion, alpha(D), in CdS quantum dots (QDs) embedded in a glass template. We have performed a systematic study by using the temperature-dependent first-order Raman spectra, in CdS bulk and in dot samples, in order to assess the size dependence of alpha(D), and where the role of the compressive strain provoked by the glass host matrix on the dot response is discussed. We report the Gruneisen mode parameters and the anharmonic coupling constants for small CdS dots with mean radius R similar to 2.0 nm. We found that gamma parameters change, with respect to the bulk CdS, in a range between 20 and 50%, while the anharmonicity contribution from two-phonon decay channel becomes the most important process to the temperature-shift properties.

A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

Quantum-Critical Spin Dynamics in Quasi-One-Dimensional Antiferromagnets

By means of nuclear spin-lattice relaxation rate T-1(-1), we follow the spin dynamics as a function of the applied magnetic field in two gapped quasi-one-dimensional quantum antiferromagnets: the anisotropic spin-chain system NiCl2-4SC(NH2)(2) and the spin-ladder system (C5H12N)(2)CuBr4. In both systems, spin excitations are confirmed to evolve from magnons in the gapped state to spinons in the gapless Tomonaga-Luttinger-liquid state. In between, T-1(-1) exhibits a pronounced, continuous variation, which is shown to scale in accordance with quantum criticality. We extract the critical exponent for T-1(-1), compare it to the theory, and show that this behavior is identical in both studied systems, thus demonstrating the universality of quantum-critical behavior.

Hybrid density functional study of small Rh-n (n=2-15) clusters

The physical properties of small rhodium clusters, Rh-n, have been in debate due to the shortcomings of density functional theory (DFT). To help in the solution of those problems, we obtained a set of putative lowest energy structures for small Rh-n (n = 2-15) clusters employing hybrid-DFT and the generalized gradient approximation (GGA). For n = 2-6, both hybrid and GGA functionals yield similar ground-state structures (compact), however, hybrid favors compact structures for n = 7-15, while GGA favors open structures based on simple cubic motifs. Thus, experimental results are crucial to indicate the correct ground-state structures, however, we found that a unique set of structures (compact or open) is unable to explain all available experimental data. For example, the GGA structures (open) yield total magnetic moments in excellent agreement with experimental data, while hybrid structures (compact) have larger magnetic moments compared with experiments due to the increased localization of the 4d states. Thus, we would conclude that GGA provides a better description of the Rh-n clusters, however, a recent experimental-theoretical study [ Harding et al., J. Chem. Phys. 133, 214304 (2010)] found that only compact structures are able to explain experimental vibrational data, while open structures cannot. Therefore, it indicates that the study of Rh-n clusters is a challenging problem and further experimental studies are required to help in the solution of this conundrum, as well as a better description of the exchange and correlation effects on the Rh n clusters using theoretical methods such as the quantum Monte Carlo method.

Quantum oscillations of spin polarization in a GaAs/AlGaAs double quantum well

5 We employ the circular-polarization-resolved magnetophotoluminescence technique to probe the spin character of electron and hole states in a GaAs/AlGaAs strongly coupled double-quantum-well system. The photoluminescence (PL) intensities of the lines associated with symmetric and antisymmetric electron states present clear out-of-phase oscillations between integer values of the filling factor. and are caused by magnetic-field-induced changes in the population of occupied Landau levels near to the Fermi level of the system. Moreover, the degree of circular polarization of these emissions also exhibits the oscillatory behavior with increasing magnetic field. Both quantum oscillations observed in the PL intensities and in the degree of polarizations may be understood in terms of a simple single-particle approach model. The k . p method was used to calculate the photoluminescence peak energies and the degree of circular polarizations in the double-quantum-well structure as a function of the magnetic field. These calculations prove that the character of valence band states plays an important role in the determination of the degree of circular polarization and, thus, resulting in a magnetic-field-induced change of the polarization sign.