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Sample records for quantum finite-lattice study

  1. A Numerical Study of Spectral Flows of Hermitian Wilson-Dirac Operator and The Index Theorem in Abelian Gauge Theories on Finite Lattices

    CERN Document Server

    Fujiwara, T

    2000-01-01

    We investigate the index of the Neuberger's Dirac operator in abelian gauge theories on finite lattices by numerically analyzing the spectrum of the hermitian Wilson-Dirac operator for a continuous family of gauge fields connecting different topological sectors. By clarifying the characteristic structure of the spectrum leading to the index theorem we show that the index coincides to the topological charge for a wide class of gauge field configurations. We also argue that the index can be found exactly for some special but nontrivial configurations in two dimensions by directly analyzing the spectrum.

  2. Finite Lattice Hamiltonian Computations in the P-Representation the Schwinger Model

    CERN Document Server

    Aroca, J M; Alvarez-Campot, G; Alvarez-Campot, Gonzalo

    1999-01-01

    The Schwinger model is studied in a finite lattice by means of the P-representation. The vacuum energy, mass gap and chiral condensate are evaluated showing good agreement with the expected values in the continuum limit.

  3. Finite Lattice Hamiltonian Computations in the P-Representation: the Schwinger Model

    OpenAIRE

    1997-01-01

    The Schwinger model is studied in a finite lattice by means of the P-representation. The vacuum energy, mass gap and chiral condensate are evaluated showing good agreement with the expected values in the continuum limit.

  4. Finite lattice distortion patterns in plastically deformed zircon grains

    Directory of Open Access Journals (Sweden)

    E. Kovaleva

    2014-07-01

    Full Text Available This study examines finite deformation patterns of zircon grains from high-temperature natural shear zones. Various zircon-bearing rocks were collected in the Western Tauern Window, Eastern Alps, where they were deformed under amphibolite facies conditions, and in the Ivrea-Verbano Zone (IVZ, Southern Alps, where deformation is related with granulite-facies metamorphism. Among the sampled rocks are: granitic orthogneisses, meta-lamprophyres and paragneisses, all of which are highly deformed. The investigated zircon grains ranging from 10 to 50 microns were studied in situ using a combination of scanning electron microscope (SEM techniques, including secondary electron (SE, backscattered electron (BSE, forward scattered electron (FSE, cathodoluminescence (CL imaging, and crystallographic orientation mapping by electron backscatter diffraction analysis (EBSD, as well as micro-Raman spectroscopy. Energy-dispersive X-ray spectrometry (EDS was applied to host phases. Microstructural analysis of crystal-plastically deformed zircon grains was based on high-resolution EBSD maps. Three general types of finite lattice distortion patterns were detected: Type (I is defined by gradual bending of the zircon lattice with orientation changes of about 0.6° to 1.4° per μm without subgrain boundary formation. Type (II represents local gradual bending of the crystal lattice coupled with the formation of subgrain boundaries that have concentric semicircular shapes in 2-D sections. Cumulative grain-internal orientation variations range from 7° to 40° within single grains. Type (III is characterized by formation of subgrains separated by a well-defined subgrain boundary network, where subgrain boundaries show a characteristic angular closed contour in 2-D sections. The cumulative orientation variation within a single grain ranges from 3° to 10°. Types (I and (II predominate in granulite facies rocks, whereas type (III is restricted to the amphibolite facies

  5. The congruences of a finite lattice a "proof-by-picture" approach

    CERN Document Server

    Grätzer, George

    2016-01-01

    This is a self-contained exposition by one of the leading experts in lattice theory, George Grätzer, presenting the major results of the last 70 years on congruence lattices of finite lattices, featuring the author's signature Proof-by-Picture method. Key features: * Insightful discussion of techniques to construct "nice" finite lattices with given congruence lattices and "nice" congruence-preserving extensions * Contains complete proofs, an extensive bibliography and index, and over 140 illustrations * This new edition includes two new parts on Planar Semimodular Lattices and The Order of Principle Congruences, covering the research of the last 10 years The book is appropriate for a one-semester graduate course in lattice theory, and it is a practical reference for researchers studying lattices. Reviews of the first edition: "There exist a lot of interesting results in this area of lattice theory, and some of them are presented in this book. [This] monograph…is an exceptional work in lattice theory, like ...

  6. A new proposal for the fermion doubling problem. II. Improving the operators for finite lattices

    CERN Document Server

    Costella, J P

    2002-01-01

    In a previous paper I showed how the ideal SLAC derivative and second-derivative operators for an infinite lattice can be obtained in simple closed form in position space, and implemented very efficiently in a stochastic fashion for practical calculations on finite lattices. In this second paper I show how the small (order 1/N) errors introduced by truncating the operators to a finite lattice may be removed by a small adjustment of coefficients, without incurring any additional computational cost. The derivation of these results is again presented in a simple, pedagogical fashion.

  7. Finite and profinite quantum systems

    CERN Document Server

    Vourdas, Apostolos

    2017-01-01

    This monograph provides an introduction to finite quantum systems, a field at the interface between quantum information and number theory, with applications in quantum computation and condensed matter physics. The first major part of this monograph studies the so-called `qubits' and `qudits', systems with periodic finite lattice as position space. It also discusses the so-called mutually unbiased bases, which have applications in quantum information and quantum cryptography. Quantum logic and its applications to quantum gates is also studied. The second part studies finite quantum systems, where the position takes values in a Galois field. This combines quantum mechanics with Galois theory. The third part extends the discussion to quantum systems with variables in profinite groups, considering the limit where the dimension of the system becomes very large. It uses the concepts of inverse and direct limit and studies quantum mechanics on p-adic numbers. Applications of the formalism include quantum optics and ...

  8. Random walks on finite lattices with multiple traps: Application to particle-cluster aggregation

    Energy Technology Data Exchange (ETDEWEB)

    Evans, J.W.; Nord, R.S.

    1985-11-01

    For random walks on finite lattices with multiple (completely adsorbing) traps, one is interested in the mean walk length until trapping and in the probability of capture for the various traps (either for a walk with a specific starting site, or for an average over all nontrap sites). We develop the formulation of Montroll to enable determination of the large-lattice-size asymptotic behavior of these quantities. (Only the case of a single trap has been analyzed in detail previously.) Explicit results are given for the case of symmetric nearest-neighbor random walks on two-dimensional (2D) square and triangular lattices. Procedures for exact calculation of walk lengths on a finite lattice with a single trap are extended to the multiple-trap case to determine all the above quantities. We examine convergence to asymptotic behavior as the lattice size increases. Connection with Witten-Sander irreversible particle-cluster aggregation is made by noting that this process corresponds to designating all sites adjacent to the cluster as traps. Thus capture probabilities for different traps determine the proportions of the various shaped clusters formed. (Reciprocals of) associated average walk lengths relate to rates for various irreversible aggregation processes involving a gas of walkers and clusters. Results are also presented for some of these quantities.

  9. Exact diagonalization of quantum-spin models

    Science.gov (United States)

    Lin, H. Q.

    1990-10-01

    We have developed a technique to replace hashing in implementing the Lanczös method for exact diagonalization of quantum-spin models that enables us to carry out numerical studies on substantially larger lattices than previously studied. We describe the algorithm in detail and present results for the ground-state energy, the first-excited-state energy, and the spin-spin correlations on various finite lattices for spins S=1/2, 1, 3/2, and 2. Results for an infinite system are obtained by extrapolation. We also discuss the generalization of our method to other models.

  10. Numerical Studies of Quantum Turbulence

    Science.gov (United States)

    Tsubota, Makoto; Fujimoto, Kazuya; Yui, Satoshi

    2017-09-01

    We review numerical studies of quantum turbulence. Quantum turbulence is currently one of the most important problems in low temperature physics and is actively studied for superfluid helium and atomic Bose-Einstein condensates. A key aspect of quantum turbulence is the dynamics of condensates and quantized vortices. The dynamics of quantized vortices in superfluid helium are described by the vortex filament model, while the dynamics of condensates are described by the Gross-Pitaevskii model. Both of these models are nonlinear, and the quantum turbulent states of interest are far from equilibrium. Hence, numerical studies have been indispensable for studying quantum turbulence. In fact, numerical studies have contributed to revealing the various problems of quantum turbulence. This article reviews the recent developments in numerical studies of quantum turbulence. We start with the motivation and the basics of quantum turbulence and invite readers to the frontier of this research. Though there are many important topics in the quantum turbulence of superfluid helium, this article focuses on inhomogeneous quantum turbulence in a channel, which has been motivated by recent visualization experiments. Atomic Bose-Einstein condensates are a modern issue in quantum turbulence, and this article reviews a variety of topics in the quantum turbulence of condensates, e.g., two-dimensional quantum turbulence, weak wave turbulence, turbulence in a spinor condensate, some of which have not been addressed in superfluid helium and paves the novel way for quantum turbulence researches. Finally, we discuss open problems.

  11. A Study of Quantum Algorithms and Quantum Cryptography

    OpenAIRE

    小柴, 健史

    2007-01-01

    This report describes properties of basic cryptographic primitives (quantum public-key cryptosystmes and quantum one-way functions) in the quantum world where quantum computers are available. Some quantum public-key cryptosystems have already proposed. However, the security requirements for quantum public-key cryptosystems are not studied well. We propose several security notions for quantum public-key cryptosystems and discuss relation among them. In the classical setting, the notion of one-...

  12. Polyakov loop and spin correlators on finite lattices a study beyond the mass gap

    CERN Document Server

    Engels, J; Neuhaus, T; Engels, J; Mitrjushkin, V K; Neuhaus, T

    1995-01-01

    We derive an analytic expression for point-to-point correlation functions of the Polyakov loop based on the transfer matrix formalism. For the 2d Ising model we show that the results deduced from point-point spin correlators are coinciding with those from zero momentum correlators. We investigate the contributions from eigenvalues of the transfer matrix beyond the mass gap and discuss the limitations and possibilities of such an analysis. The finite size behaviour of the obtained 2d Ising model matrix elements is examined. The point-to-point correlator formula is then applied to Polyakov loop data in finite temperature SU(2) gauge theory. The leading matrix element shows all expected scaling properties. Just above the critical point we find a Debye screening mass ~\\mu_D/T\\approx4~, independent of the volume.

  13. Study of Quantum Computing

    Directory of Open Access Journals (Sweden)

    Prashant Anil Patil

    2012-04-01

    Full Text Available This paper gives the detailed information about Quantum computer, and difference between quantum computer and traditional computers, the basis of Quantum computers which are slightly similar but still different from traditional computer. Many research groups are working towards the highly technological goal of building a quantum computer, which would dramatically improve computational power for particular tasks. Quantum computer is very much use full for computation purpose in field of Science and Research. Large amount of data and information will be computed, processing, storing, retrieving, transmitting and displaying information in less time with that much of accuracy which is not provided by traditional computers.

  14. Studies in quantum information theory

    Science.gov (United States)

    Menicucci, Nicolas C.

    potential for use as generic quantum systems over which the experimenter has exquisite control and which can be used to simulate other quantum systems and also study generic quantum phenomena. This is followed by a proposal for using a trapped ion as a time-dependent harmonic oscillator---a quantum system that is common in theoretical literature but of which few laboratory examples are known. A second project studies the way that quantum fluctuations in the vibrational state of a chain of ions influence correlations in optical measurements made on the ions. The final part looks at quantum information theory in a relativistic setting. An introduction discusses the interface between quantum information theory and relativity in general, including the nonclassical notion of entanglement and the peculiar features of curved-space quantum field theory. An original gedankenexperiment combines these ideas and examines whether entanglement---a quantum information-theoretic concept and physical resource---can be used to distinguish universes of different curvature in a situation where local measurements would show no difference. These three parts are followed by a personal (and possibly controversial) conclusion, which describes my fascination with---and ultimately my reason for pursuing---studies in quantum information theory.

  15. A study of Quantum Correlations in Open Quantum Systems

    CERN Document Server

    Chakrabarty, Indranil; Siddharth, Nana

    2010-01-01

    In this work, we study quantum correlations in mixed states. The states studied are modelled by a two-qubit system interacting with its environment via a quantum nondemolition (purely dephasing) as well as dissipative type of interaction. The entanglement dynamics of this two qubit system is analyzed and the existence of entangled states which do not violate Bell's inequality, but can still be useful as a potential resource for teleportation are reported. In addition, a comparative study of various measures of quantum correlations, like Concurrence, Bell's inequality, Discord and Teleportation fidelity, is made on these states, generated by the above evolutions. Interestingly, examples are found, of states, where entanglement is vanishing, but discord is non-vanishing, bringing out the fact that entanglement is a subset of quantum correlations.

  16. Nonperturbative Studies of Quantum Gravity

    CERN Document Server

    Beirl, W; Riedler, J; Beirl, Wolfgang; Markum, Harald; Riedler, Juergen

    1993-01-01

    We investigate quantum gravity in the path integral formulation using the Regge calculus. Restricting the quadratic link lengths of the originally triangular lattice the path integral can be transformed to the partition function of a spin system with higher couplings on a Kagome lattice. Various measures acting as external field were considered. Extensions to matter fields and higher dimensions are discussed.

  17. On quantum statistical mechanics; A study guide

    OpenAIRE

    Majewski, W. A.

    2016-01-01

    These notes are intended as an introduction to a study of applications of noncommutative calculus to quantum statistical mechanics. Centered on noncommutative calculus we describe the physical concepts and mathematical structures appearing in the analysis of large quantum systems, and their consequences. These include the emergence of algebraic approach and the necessity of employment of infinite dimensional structures. As an illustration, a quantization of stochastic processes, new formalism...

  18. Quantum catastrophes: a case study

    Science.gov (United States)

    Znojil, Miloslav

    2012-11-01

    The bound-state spectrum of a Hamiltonian H is assumed real in a non-empty domain D of physical values of parameters. This means that for these parameters, H may be called crypto-Hermitian, i.e. made Hermitian via an ad hoc choice of the inner product in the physical Hilbert space of quantum bound states (i.e. via an ad hoc construction of the operator Θ called the metric). The name quantum catastrophe is then assigned to the N-tuple-exceptional-point crossing, i.e. to the scenario in which we leave the domain D along such a path that at the boundary of D, an N-plet of bound-state energies degenerates and, subsequently, complexifies. At any fixed N ⩾ 2, this process is simulated via an N × N benchmark effective matrix Hamiltonian H. It is being assigned such a closed-form metric which is made unique via an N-extrapolation-friendliness requirement. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Quantum physics with non-Hermitian operators’.

  19. Quantum Mechanical Studies of DNA and LNA

    DEFF Research Database (Denmark)

    Koch, Troels; Shim, Irene; Lindow, Morten;

    2014-01-01

    Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies of the e......Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies...

  20. Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Con Paseo La Bufa S/N, 98060 Zacatecas, Zac. (Mexico)

    2014-05-15

    The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.

  1. Theoretical Study of Quantum Bit Rate in Free-Space Quantum Cryptography

    Institute of Scientific and Technical Information of China (English)

    MA Jing; ZHANG Guang-Yu; TAN Li-Ying

    2006-01-01

    The quantum bit rate is an important operating parameter in free-space quantum key distribution. We introduce the measuring factor and the sifting factor, and present the expressions of the quantum bit rate based on the ideal single-photon sources and the single-photon sources with Poisson distribution. The quantum bit rate is studied in the numerical simulation for the laser links between a ground station and a satellite in a low earth orbit. The results show that it is feasible to implement quantum key distribution between a ground station and a satellite in a low earth orbit.

  2. Mid-Infrared Quantum-Dot Quantum Cascade Laser: A Theoretical Feasibility Study

    Directory of Open Access Journals (Sweden)

    Stephan Michael

    2016-05-01

    Full Text Available In the framework of a microscopic model for intersubband gain from electrically pumped quantum-dot structures we investigate electrically pumped quantum-dots as active material for a mid-infrared quantum cascade laser. Our previous calculations have indicated that these structures could operate with reduced threshold current densities while also achieving a modal gain comparable to that of quantum well active materials. Here, we study the influence of two important quantum-dot material parameters, namely inhomogeneous broadening and quantum-dot sheet density, on the performance of a proposed quantum cascade laser design. In terms of achieving a positive modal net gain, a high quantum-dot density can compensate for moderately high inhomogeneous broadening, but at a cost of increased threshold current density. However, by minimizing quantum-dot density with presently achievable inhomogeneous broadening and total losses, significantly lower threshold densities than those reported in quantum-well quantum-cascade lasers are predicted by our theory.

  3. Studies of Quantum Chromodynamics at the LHC

    CERN Document Server

    Carli, Tancredi; Schumann, Steffen

    2015-01-01

    A successful description of hadron-hadron collision data demands a profound understanding of quantum chromodynamics. Inevitably, the complexity of strong-interaction phenomena requires the use of a large variety of theoretical techniques -- from perturbative cross-section calculations up to the modelling of exclusive hadronic final states. Together with the unprecedented precision of the data provided by the experiments in the first running period of the LHC, a solid foundation of hadron-hadron collision physics at the TeV scale could be established that allowed the discovery of the Higgs boson and that is vital for estimating the background in searches for new phenomena. This chapter on studies of quantum chromodynamics at the LHC is part of a recent book on the results of LHC Run 1 and presents the advances in theoretical methods side-by-side with related key measurements in an integrated approach.

  4. Role of Wigner function in studying quantum correlations

    Science.gov (United States)

    Siyouri, F.; El Baz, M.; Hassouni, Y.

    2016-09-01

    In this paper, we investigate the possibility to use the Wigner function to detect and quantify quantum correlations in general. We study these quantum correlations for two quasi-Werner states formed with two general bipartite superposed squeezed states. We find then that the Wigner function is not sensitive to all kinds of quantum correlations but it only witnesses entanglement.

  5. Quantum mechanical studies of carbon structures

    Energy Technology Data Exchange (ETDEWEB)

    Bartelt, Norman Charles [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Ward, Donald [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Zhou, Xiaowang [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Foster, Michael E. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Schultz, Peter A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Wang, Bryan M. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Univ. of California, Riverside, CA (United States); McCarty, Kevin F. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2015-10-01

    Carbon nanostructures, such as nanotubes and graphene, are of considerable interest due to their unique mechanical and electrical properties. The materials exhibit extremely high strength and conductivity when defects created during synthesis are minimized. Atomistic modeling is one technique for high resolution studies of defect formation and mitigation. To enable simulations of the mechanical behavior and growth mechanisms of C nanostructures, a high-fidelity analytical bond-order potential for the C is needed. To generate inputs for developing such a potential, we performed quantum mechanical calculations of various C structures.

  6. Photoluminescence studies of single InGaAs quantum dots

    DEFF Research Database (Denmark)

    Leosson, Kristjan; Jensen, Jacob Riis; Hvam, Jørn Märcher

    1999-01-01

    Semiconductor quantum dots are considered a promising material system for future optical devices and quantum computers. We have studied the low-temperature photoluminescence properties of single InGaAs quantum dots embedded in GaAs. The high spatial resolution required for resolving single dots...... to resolve luminescence lines from individual quantum dots, revealing an atomic-like spectrum of sharp transition lines. A parameter of fundamental importance is the intrinsic linewidth of these transitions. Using high-resolution spectroscopy we have determined the linewidth and investigated its dependence...... on temperature, which gives information about how the exciton confined to the quantum dot interacts with the surrounding lattice....

  7. Study of metallothionein-quantum dots interactions.

    Science.gov (United States)

    Tmejova, Katerina; Hynek, David; Kopel, Pavel; Krizkova, Sona; Blazkova, Iva; Trnkova, Libuse; Adam, Vojtech; Kizek, Rene

    2014-05-01

    Nanoparticles have gained increasing interest in medical and in vivo applications. Metallothionein (MT) is well known as a maintainer of metal ions balance in intracellular space. This is due to high affinity of this protein to any reactive species including metals and reactive oxygen species. The purpose of this study was to determine the metallothionein-quantum dots interactions that were investigated by spectral and electrochemical techniques. CuS, CdS, PbS, and CdTe quantum dots (QDs) were analysed. The highest intensity was shown for CdTe, than for CdS measured by fluorescence. These results were supported by statistical analysis and considered as significant. Further, these interactions were analysed using gel electrophoresis, where MT aggregates forming after interactions with QDs were detected. Using differential pulse voltammetry Brdicka reaction, QDs and MT were studied. This method allowed us to confirm spectral results and, moreover, to observe the changes in MT structure causing new voltammetric peaks called X and Y, which enhanced with the prolonged time of interaction up to 6 h.

  8. Studies of silicon quantum dots prepared at different substrate temperatures

    Science.gov (United States)

    Al-Agel, Faisal A.; Suleiman, Jamal; Khan, Shamshad A.

    2017-03-01

    In this research work, we have synthesized silicon quantum dots at different substrate temperatures 193, 153 and 123 K at a fixed working pressure 5 Torr. of Argon gas. The structural studies of these silicon quantum dots have been undertaken using X-ray diffraction, Field Emission Scanning Electron Microscopy (FESEM) and High Resolution Transmission Electron Microscopy (HRTEM). The optical and electrical properties have been studied using UV-visible spectroscopy, Fourier transform infrared (FTIR) spectroscopy, Fluorescence spectroscopy and I-V measurement system. X-ray diffraction pattern of Si quantum dots prepared at different temperatures show the amorphous nature except for the quantum dots synthesized at 193 K which shows polycrystalline nature. FESEM images of samples suggest that the size of quantum dots varies from 2 to 8 nm. On the basis of UV-visible spectroscopy measurements, a direct band gap has been observed for Si quantum dots. FTIR spectra suggest that as-grown Si quantum dots are partially oxidized which is due exposure of as-prepared samples to air after taking out from the chamber. PL spectra of the synthesized silicon quantum dots show an intense peak at 444 nm, which may be attributed to the formation of Si quantum dots. Temperature dependence of dc conductivity suggests that the dc conductivity enhances exponentially by raising the temperature. On the basis above properties i.e. direct band gap, high absorption coefficient and high conductivity, these silicon quantum dots will be useful for the fabrication of solar cells.

  9. Quantum control study of ultrafast optical responses in semiconductor quantum dot devices.

    Science.gov (United States)

    Huang, Jung Y; Lin, Chien Y; Liu, Wei-Sheng; Chyi, Jen-Inn

    2014-12-15

    Two quantum control spectroscopic techniques were applied to study InAs quantum dot (QD) devices, which contain different strain-reducing layers. By adaptively control light matter interaction, a delayed resonant response from the InAs QDs was found to be encoded into the optimal phase profile of ultrafast optical pulse used. We verified the delayed resonant response to originate from excitons coupled to acoustic phonons of InAs QDs with two-dimensional coherent spectroscopy. Our study yields valuable dynamical information that can deepen our understanding of the coherent coupling process of exciton in the quantum-confined systems.

  10. Optical studies of capped quantum dots

    NARCIS (Netherlands)

    Wuister, S.F.

    2005-01-01

    This thesis describes the synthesis and spectroscopy of CdSe and CdTe semiconductor quantum dots (QDs). The first chapter gives an introduction into the unique size dependent properties of semiconductor quantum dots. Highly luminescent QDs of CdSe and CdTe were prepared via a high temperature method

  11. High-resolution photoluminescence studies of single semiconductor quantum dots

    DEFF Research Database (Denmark)

    Leosson, Kristjan; Østergaard, John Erland; Jensen, Jacob Riis

    2000-01-01

    Semiconductor quantum dots, especially those formed by self-organized growth, are considered a promising material system for future optical devices [1] and the optical properties of quantum dot ensembles have been investigated in detail over the past years. Recently, considerable interest has...... developed in the study of single quantum dots, characterized by sharp atomic-like transition lines revealing their zero-dimensional density of states. Substantial information about the fundamental properties of individual quantum dots, as well as their interactions with other dots and the host lattice, can...

  12. Studies of Novel Quantum Phenomena in Ruthenates

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Zhiqiang

    2011-04-08

    Strongly correlated oxides have been the subject of intense study in contemporary condensed matter physics, and perovskite ruthenates (Sr,Ca)n+1RunO3n+1 have become a new focus in this field. One of important characteristics of ruthenates is that both lattice and orbital degrees of freedom are active and are strongly coupled to charge and spin degrees of freedom. Such a complex interplay of multiple degrees of freedom causes the properties of ruthenates to exhibit a gigantic response to external stimuli under certain circumstances. Magnetic field, pressure, and chemical composition all have been demonstrated to be effective in inducing electronic/magnetic phase transitions in ruthenates. Therefore, ruthenates are ideal candidates for searching for novel quantum phenomena through controlling external parameters. The objective of this project is to search for novel quantum phenomena in ruthenate materials using high-quality single crystals grown by the floating-zone technique, and investigate the underlying physics. The following summarizes our accomplishments. We have focused on trilayered Sr4Ru3O10 and bilayered (Ca1-xSrx)3Ru2O7. We have succeeded in growing high-quality single crystals of these materials using the floating-zone technique and performed systematic studies on their electronic and magnetic properties through a variety of measurements, including resistivity, Hall coefficient, angle-resolved magnetoresistivity, Hall probe microscopy, and specific heat. We have also studied microscopic magnetic properties for some of these materials using neutron scattering in collaboration with Los Alamos National Laboratory. We have observed a number of unusual exotic quantum phenomena through these studies, such as an orbital selective metamagnetic transition, bulk spin valve effect, and a heavy-mass nearly ferromagnetic state with a surprisingly large Wilson ratio. Our work has also revealed underlying physics of these exotic phenomena. Exotic phenomena of correlated

  13. Spectroscopic studies in open quantum systems

    Science.gov (United States)

    Rotter; Persson; Pichugin; Seba

    2000-07-01

    The Hamiltonian H of an open quantum system is non-Hermitian. Its complex eigenvalues E(R) are the poles of the S matrix and provide both the energies and widths of the states. We illustrate the interplay between Re(H) and Im(H) by means of the different interference phenomena between two neighboring resonance states. Level repulsion may occur along the real or imaginary axis (the latter is called resonance trapping). In any case, the eigenvalues of the two states avoid crossing in the complex plane. We then calculate the poles of the S matrix and the corresponding wave functions for a rectangular microwave resonator with a scatter as a function of the area of the resonator as well as of the degree of opening to a waveguide. The calculations are performed by using the method of exterior complex scaling. Re(H) and Im(H) cause changes in the structure of the wave functions which are permanent, as a rule. The resonance picture obtained from the microwave resonator shows all the characteristic features known from the study of many-body systems in spite of the absence of two-body forces. The effects arising from the interplay between resonance trapping and level repulsion along the real axis are not involved in the statistical theory (random matrix theory).

  14. Quantum

    CERN Document Server

    Al-Khalili, Jim

    2003-01-01

    In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.

  15. Temperature Studies of Single InP Quantum Dots

    Science.gov (United States)

    1999-06-18

    UNCLASSIFIED Defense Technical Information Center Compilation Part Notice ADP012858 TITLE: Temperature Studies of Single InP Quantum Dots DISTRIBUTION...34 QWR/QD.07 St Petersburg, Russia, June 14-18, 1999 © 1999 loffe Institute Temperature studies of single InP quantum dots Valdry Zwiller, Mats-Erik...Information on the size and geometry of our self-assembled InP Quantum Dots grown on GamnP lattice matched to GaAs has been published elsewhere -I

  16. Quantum-chemical studies on porphyrins, fullerenes and carbon nanostructures

    CERN Document Server

    Loboda, Oleksandr

    2014-01-01

    ​This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds. It presents new, faster calculation methods for applications in quantum-chemical theory of electronic structures.

  17. Quantum chemical studies of estrogenic compounds

    Science.gov (United States)

    Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

  18. SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...

    African Journals Online (AJOL)

    Preferred Customer

    Formula. Formula weight. (gmol-1) ... Quantum chemical calculations (Density Functional Theory, B3LYP/6-31G (d)) were used to purposed the ... correlation functional [B3LYP/6-31G(d)]) calculations were done by using Gaussian 03 program ...

  19. Photoluminescence studies of single InGaAs quantum dots

    DEFF Research Database (Denmark)

    Leosson, Kristjan; Jensen, Jacob Riis; Hvam, Jørn Märcher

    1999-01-01

    Semiconductor quantum dots are considered a promising material system for future optical devices and quantum computers. We have studied the low-temperature photoluminescence properties of single InGaAs quantum dots embedded in GaAs. The high spatial resolution required for resolving single dots...... is obtained by exciting and detecting the photoluminescence through a microscope objective which is located inside the cryostat. Furthermore, e-beam lithography and mesa etching have been used to reduce the size of the detection area to a few hundred nanometers in diameter. These techniques allow us...

  20. Recent progresses at IENGF on studies on quantum information

    Science.gov (United States)

    Brida, G.; Cagliero, E.; Genovese, M.; Gramegna, M.; Predazzi, E.

    2005-08-01

    In this proceeding we present the most recent studies performed at IEN "Galileo Ferraris" on quantum information by using quantum optical states. After a general summary of the most recent studies, among them we will present in some details the results of two recent experiments. The first was addressed to tomographic reconstruction of a quantum state by using an innovative theoretical scheme based on a variable quantum efficiency of the detector. This scheme has been applied to Fock (PDC heralded photons), coherent (attenuated laser beam) and thermal states, for which experimental results will be presented. The second was pointed to experimentally investigate the effects of fibre propagation of PDC light produced in a type II crystal and, in particular, to the restoration of entanglement due to wave packet dispersion. Also in this case we will present and discuss our most recent data. Finally, we will shortly acknowledge of realisation of a heralded photon source with strong spectral selection.

  1. Crystals for neutron scattering studies of quantum magnetism

    Energy Technology Data Exchange (ETDEWEB)

    Yankova, Tantiana [ETH Zurich, Switzerland; Hüvonen, Dan [ETH Zurich, Switzerland; Mühlbauer, Sebastian [ETH Zurich, Switzerland; Schmidiger, David [ETH Zurich, Switzerland; Wulf, Erik [ETH Zurich, Switzerland; Hong, Tao [ORNL; Garlea, Vasile O [ORNL; Custelcean, Radu [ORNL; Ehlers, Georg [ORNL

    2012-01-01

    We review a strategy for targeted synthesis of large single crystal samples of prototype quantum magnets for inelastic neutron scattering experiments. Four case studies of organic copper halogenide S = 1/2 systems are presented. They are meant to illustrate that exciting experimental results pertaining to the forefront of many-body quantum physics can be obtained on samples grown using very simple techniques, standard laboratory equipment, and almost no experience in advanced crystal growth techniques.

  2. Quantum study of Foldy-Wouthuysen-Tani theory on lattice

    Institute of Scientific and Technical Information of China (English)

    Liu Da-Qing

    2007-01-01

    We study here a quantum version of Foldy-Wouthuysen-Tani (FWT) transformation and compare the similarities and differences between the quantum and the classic FWT theories. Then the improvement of action on lattice is discussed. The result shows that it is not necessary to improve the covariant difference along the time direction on lattice. Finally we discuss briefly the structure of physical vacuum and give a model independent of field condensate.

  3. Unified approach to study quantum properties of primordial black holes, wormholes and of quantum cosmology

    CERN Document Server

    Nojiri, S; Odintsov, S D

    1999-01-01

    We review the anomaly induced effective action for dilaton coupled spinors and scalars in large N and s-wave approximation. It may be applied to study the following fundamental problems: construction of quantum corrected black holes (BHs), inducing of primordial wormholes in the early Universe (this effect is confirmed) and the solution of initial singularity problem. The recently discovered anti-evaporation of multiple horizon BHs is discussed. The existance of such primordial BHs may be interpreted as SUSY manifestation. Quantum corrections to BHs thermodynamics maybe also discussed within such scheme.

  4. Analytical studies of spectrum broadcast structures in quantum Brownian motion

    Science.gov (United States)

    Tuziemski, J.; Korbicz, J. K.

    2016-11-01

    Spectrum broadcast structures are a new and fresh concept in the quantum-to-classical transition, introduced recently in the context of decoherence and the appearance of objective features in quantum mechanics. These are specific quantum state structures, responsible for the objectivization of the decohered state of a system. Recently, they have been demonstrated by means of the well-known quantum Brownian motion model of the recoilless limit (infinitely massive central system), as the principal interest lies in information transfer from the system to the environment. However, a final analysis relied on numerics. Here, after a presentation of the main concepts, we perform analytical studies of the model, showing the timescales and the efficiency of the spectrum broadcast structure formation. We consider a somewhat simplified environment, being random with a uniform distribution of frequencies.

  5. A study on quantum similarity in the phase space

    Science.gov (United States)

    Sellier, J. M.; Ivanova, D. Y.; Dimov, I.

    2016-10-01

    Quantum similarity represents an important concept in the context of many applied disciplines such as physical and quantum chemistry. Nowadays, two definitions exist based, respectively, on the real and the phase spaces. In this paper, we focus on the second one, which was presented recently, and investigate it. In particular, being its mathematical definition dependent on a given integer s, we study the influence of this parameter on the similarity between two systems. To keep this investigation comprehensible, while still meaningful, we focus on a very simple quantum system represented by a hydrogen atom in the ground and excited states corresponding to the quantum numbers (n , l , m) =(1 , 0 , 0) and (n , l , m) =(2 , 0 , 0) .

  6. Experimental quantum annealing: case study involving the graph isomorphism problem.

    Science.gov (United States)

    Zick, Kenneth M; Shehab, Omar; French, Matthew

    2015-06-08

    Quantum annealing is a proposed combinatorial optimization technique meant to exploit quantum mechanical effects such as tunneling and entanglement. Real-world quantum annealing-based solvers require a combination of annealing and classical pre- and post-processing; at this early stage, little is known about how to partition and optimize the processing. This article presents an experimental case study of quantum annealing and some of the factors involved in real-world solvers, using a 504-qubit D-Wave Two machine and the graph isomorphism problem. To illustrate the role of classical pre-processing, a compact Hamiltonian is presented that enables a reduced Ising model for each problem instance. On random N-vertex graphs, the median number of variables is reduced from N(2) to fewer than N log2 N and solvable graph sizes increase from N = 5 to N = 13. Additionally, error correction via classical post-processing majority voting is evaluated. While the solution times are not competitive with classical approaches to graph isomorphism, the enhanced solver ultimately classified correctly every problem that was mapped to the processor and demonstrated clear advantages over the baseline approach. The results shed some light on the nature of real-world quantum annealing and the associated hybrid classical-quantum solvers.

  7. 2D Quantum Mechanical Study of Nanoscale MOSFETs

    Science.gov (United States)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.; Kwak, Dochan (Technical Monitor)

    2000-01-01

    With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

  8. A quantum mechanical study of alkylimidazolium halide ionic liquids

    Science.gov (United States)

    Li, Wei; Qi, Chuansong; Rong, Hua; Wu, Xinmin; Gong, Liangfa

    2012-07-01

    Thirty imidazolium (IM) halide compounds were studied using quantum chemical calculations. Geometry optimization and interaction energy calculations were performed using the B3LYP/6-311++G(d,p) method for ions composed of one alkylimidazolium cation and two or three halogen anions. The obtained structures were consistent with experimental results. In addition, a linear correlation between melting points and interaction energies was obtained for the compounds studied, and this relationship was consistent with that obtained for amino acid cation based ionic liquids. Our Letter demonstrates the potential for quantum mechanical calculations to predict the melting points of ionic liquids.

  9. An extensive Study of Teaching / Learning Quantum Mechanics in College

    CERN Document Server

    Akarsu, Bayram

    2010-01-01

    Quantum physics is considered as one of the most remarkable discoveries of contemporary physics grown during previous century and gradually manifested to the scientific world such as inventions of laser, the transistor, the electron microscope, and semiconductor. Teaching of physical science has been stressed in the National Science Education Standards (NSES) from level K-12 as well as many state science standards (Gossard, 2000). The objectives of the current study are to investigate prospective elucidation of the most common learning difficulties, insufficient teaching strategies and other significant instructional or conceptual problems encountered by science and engineering college students at the senior and/or junior level during the instruction of Quantum Physics. Although conceptual issues about learning and teaching of Quantum Physics were addressed in the current study, I mainly focused on the ways the teachers approach teaching it, as well as considerations of how the classroom environments should f...

  10. Spectroscopic studies in open quantum systems

    CERN Document Server

    Rotter, I; Pichugin, K N; Seba, P

    2000-01-01

    The spectroscopic properties of an open quantum system are determined by theeigenvalues and eigenfunctions of an effective Hamiltonian H consisting of theHamiltonian H_0 of the corresponding closed system and a non-Hermitiancorrection term W arising from the interaction via the continuum of decaychannels. The eigenvalues E_R of H are complex. They are the poles of theS-matrix and provide both the energies and widths of the states. We illustratethe interplay between Re(H) and Im(H) by means of the different interferencephenomena between two neighboured resonance states. Level repulsion along thereal axis appears if the interaction is caused mainly by Re(H) while abifurcation of the widths appears if the interaction occurs mainly due toIm(H). We then calculate the poles of the S-matrix and the correspondingwavefunctions for a rectangular microwave resonator with a scatter as afunction of the area of the resonator as well as of the degree of opening to aguide. The calculations are performed by using the method o...

  11. Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator.

    Science.gov (United States)

    Lu, Dawei; Xu, Nanyang; Xu, Boruo; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-10-13

    Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

  12. Linear spin-wave study of a quantum kagome ice

    Science.gov (United States)

    Owerre, S. A.; Burkov, A. A.; Melko, Roger G.

    2016-04-01

    We present a large-S study of a quantum spin ice Hamiltonian, introduced by Huang et al. [Phys. Rev. Lett. 112, 167203 (2014), 10.1103/PhysRevLett.112.167203], on the kagome lattice. This model involves a competition between the frustrating Ising term of classical kagome ice, a Zeeman magnetic field h , and a nearest-neighbor transverse spin-flip term SixSjx-SiySjy . Recent quantum Monte Carlo (QMC) simulations by Carrasquilla et al. [Nat. Commun. 6, 7421 (2015), 10.1038/ncomms8421], uncovered lobes of a disordered phase for large Ising interaction and h ≠0 —a putative quantum spin liquid phase. Here, we examine the nature of this model using large-S expansion. We show that the ground state properties generally have the same trends with those observed in QMC simulations. In particular, the large-S ground state phase diagram captures the existence of the disordered lobes.

  13. Study of quantum spin correlations of relativistic electron pairs - Testing nonlocality of relativistic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, K.; Rozpędzik, D.; Zejma, J. [Jagiellonian University, Faculty of Physics, Astronomy and Applied Informatics, Reymonta 4, 30059 Kraków (Poland); Caban, P.; Rembieliński, J.; Włodarczyk, M. [University of Łódź, Faculty of Physics and Applied Informatics, Pomorska 149/153, 90236 Łódź (Poland); Ciborowski, J. [University of Warsaw, Faculty of Physics, Hoza 69, 00681 Warsaw (Poland); Enders, J.; Köhler, A. [Technische Universität Darmstadt, Institut für Kernphysik, Schlossgartenstraße 9, 64289 Darmstadt (Germany); Kozela, A. [Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31342 Kraków (Poland)

    2013-11-07

    The Polish-German project QUEST aims at studying relativistic quantum spin correlations of the Einstein-Rosen-Podolsky-Bohm type, through measurement of the correlation function and the corresponding probabilities for relativistic electron pairs. The results will be compared to theoretical predictions obtained by us within the framework of relativistic quantum mechanics, based on assumptions regarding the form of the relativistic spin operator. Agreement or divergence will be interpreted in the context of non-uniqueness of the relativistic spin operator in quantum mechanics as well as dependence of the correlation function on the choice of observables representing the spin. Pairs of correlated electrons will originate from the Mo/ller scattering of polarized 15 MeV electrons provided by the superconducting Darmstadt electron linear accelerator S-DALINAC, TU Darmstadt, incident on a Be target. Spin projections will be determined using the Mott polarimetry technique. Measurements (starting 2013) are planned for longitudinal and transverse beam polarizations and different orientations of the beam polarization vector w.r.t. the Mo/ller scattering plane. This is the first project to study relativistic spin correlations for particles with mass.

  14. Study on spectral structure of quantum remote sensing

    Institute of Scientific and Technical Information of China (English)

    BI; Siwen; HAN; Jixia

    2006-01-01

    A study of the use of fine spectral structure in quantum remote sensing, including an expression, begins with a summary of present-day applications of spectrum remote sensing, which is followed by a theoretical discussion of the influence of electronic spin upon hydrogen-like atom energy levels and the calculation of spectral line in the absence of a circumstance field.

  15. Compiling Planning into Quantum Optimization Problems: A Comparative Study

    Science.gov (United States)

    2015-06-07

    become available: quantum annealing. Quantum annealing is one of the most accessible quantum algorithms for a computer sci- ence audience not versed...in quantum computing because of its close ties to classical optimization algorithms such as simulated annealing. While large-scale universal quantum ...devices designed to run only this type of quantum algorithm . Other types of quan- tum algorithms are known that take on quite a different form, and are

  16. Some double resonance and multiple quantum NMR studies in solids

    Energy Technology Data Exchange (ETDEWEB)

    Wemmer, D.E.

    1978-08-01

    The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of /sup 13/C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D/sub 2/O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, ..delta..sigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO/sub 3/.D/sub 2/O, ..cap alpha..,..beta.. d-2 HMB and ..cap alpha..,..beta..,..gamma.. d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules ..delta..m = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made.

  17. Quantum chromodynamics studies at LEP2

    Indian Academy of Sciences (India)

    Sunanda Banerjee

    2000-07-01

    Several studies have been made to the hadronic final states in +- collisions at LEP. Studies of the annihilation process at LEP2 have given rise to results on jet rate, event shape, heavy flavour production, inclusive momentum spectra, Bose–Einstein correlation and colour reconnection effects. Event shape studies have given rise to accurate determination of the strong coupling constant s using $\\mathcal{O}(^{2}_{s})$ with resummed leading and next-to-leading log calculation and also with power law corrections. Studies of 2-photon processes have yielded results on cross-section, heavy flavour production, photon structure function and ** scattering.

  18. Gapless modes of fractional quantum Hall edges: a Hamiltonian study

    Science.gov (United States)

    Nguyen, Hoang; Joglekar, Yogesh; Murthy, Ganpathy

    2004-03-01

    We study the collective modes of the fractional quantum Hall edge states using the Hamiltonian formalism [1]. In this theory, the composite fermions are fully interacting; the collective modes are obtained within a conserving approximation which respects the constraints [2]. We present the gapless edge-mode dispersions at 1/3 and 2/5 filling fractions of unreconstructed and reconstructed edges. The dispersions are found to be nonlinear due to the variation of the effective magnetic field on the composite fermions. The implications of our study to the tunneling experiments into the edge of a fractional quantum Hall system [3] are discussed*. 1. R. Shankar and G. Murthy, Phys. Rev. Lett. 79, 4437 (1997). 2. G. Murthy, Phys. Rev. B 64, 195310 (2001). 3. A.M.Chang et. al., Phys. Rev. Lett. 86, 143 (2000). * Work supported by the NSF, Grant number DMR 031176.

  19. Quantum-chemical studies of metal oxides for photoelectrochemical applications

    Science.gov (United States)

    Persson, P.; Bergström, R.; Ojamäe, L.; Lunell, S.

    A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chemical calculations of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab initio and density functional calculations. Adsorbates on metal oxide surfaces have been studied with both ab initio and semi-empirical methods, and results are presented for the bonding and electronic interactions of large organic adsorbates, e.g. aromatic molecules, on Ti02 and ZnO. Defects and intercalation, notably of H, Li, and Na in Ti02 have been investigated theoretically. Comparisons with experiments are made throughout to validate the calculations. Finally, the role of quantum-chemical calculations in the study of metal oxide based photoelectrochemical devices, such as dyesensitized solar cells and electrochromic displays. is discussed.

  20. Theoretical study of quantum confined Stark shift in InAs/GaAs quantum dots

    Institute of Scientific and Technical Information of China (English)

    Guo Ru-Hai; Shi Hong-Yan; Sun Xiu-Dong

    2004-01-01

    The quantum confined Stark effect (QCSE) of the self-assembled InAs/GaAs quantum dots has been investigated theoretically. The ground-state transition energies for quantum dots in the shape of a cube, pyramid or "truncated pyramid" are calculated and analysed. We use a method based on the Green function technique for calculating the strain in quantum dots and an efficient plane-wave envelope-function technique to determine the ground-state electronic structure of them with different shapes. The symmetry of quantum dots is broken by the effect of strain. So the properties of carriers show different behaviours from the traditional quantum device. Based on these results, we also calculate permanent built-in dipole moments and compare them with recent experimental data. Our results demonstrate that the measured Stark effect in self-assembled InAs/GaAs quantum dot structures can be explained by including linear grading.

  1. Do quantum strategies always win? A case study in the entangled quantum penny flip game

    CERN Document Server

    Anand, Namit

    2014-01-01

    In a seminal paper, Meyer\\cite{Meyer} described the advantages of quantum game theory by looking at the classical penny flip game. A player using quantum strategy can win against a classical player almost 100% of the time. Here we make a slight modification of the quantum game in which the two players share an entangled state to begin with. We then analyse two different scenarios one in which the quantum player makes unitary transformations to her qubit while classical player uses a pure strategy of either flipping or not flipping the state of his qubit. In the second scenario we have the quantum player making similar unitary transformations while the classical player makes use of a mixed strategy wherein he either flips or not with some probability "p". We show that in the second scenario 100% win record of a quantum player is drastically reduced and for a particular probability "p" the classical player may even win against the quantum player.

  2. Quantum dot density studies for quantum dot intermediate band solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Thomassen, Sedsel Fretheim; Zhou, Dayong; Vitelli, Stefano; Mayani, Maryam Gholami; Fimland, Bjoern-Ove; Reenaas, Turid Worren

    2010-07-01

    Quantum dots (QDs) have been an active area of research for many years and have been implemented in several applications, such as lasers and detectors. During the last years, some attempts have been made to increase the absorption and efficiency of solar cells by inserting QDs into the intrinsic region of pin solar cells. So far, these attempts have been successful in increasing the absorption, but not the cell efficiency. There are probably several reasons for this lack of efficiency increase, but we believe that one important reason is the low density of the implemented QDs. In this work, samples of single layer InAs QDs on n-GaAs(001) substrates have been grown by molecular beam epitaxy (MBE) and we have performed a systematic study of how deposition parameters affect the QD density. The aim is to achieve densities > 1011 cm-2. The nominal substrate temperature (360 - 500 deg. C), the InAs growth rate (0.085 - 1 ML/s) and thickness (2.0 - 2.8 ML) have been varied in a systematic way for two different deposition methods of InAs, i.e. continuous deposition or deposition with interruptions. In addition, we have for the continuous growth samples also varied the As-flux (0.5 - 6 centre dot10-6 torr). Scanning electron microscopy (SEM) has been the main characterization method to determine quantum dot sizes and densities, and atomic force microscopy (AFM) has been used for evaluation of the quantum dot heights. We find that the QD density increases with reduced growth temperature and that it is higher for samples grown continuously than for samples grown with growth interruptions. The homogeneity is also strongly affected by temperature, InAs deposition method and the As-flux. We have observed QD densities as high as 2.5 centre dot1011 cm-2 for the samples grown at the lowest growth temperatures. (Author)

  3. Numerical studies of entangled PPT states in composite quantum systems

    CERN Document Server

    Leinaas, Jon Magne; Sollid, Per Oyvind

    2010-01-01

    We report here on the results of numerical searches for PPT states with specified ranks for density matrices and their partial transpose. The study includes several bipartite quantum systems of low dimensions. For a series of ranks extremal PPT states are found. The results are listed in tables and charted in diagrams. Comparison of the results for systems of different dimensions reveal several regularities. We discuss lower and upper bounds on the ranks of extremal PPT states.

  4. Lifetime statistics of quantum chaos studied by a multiscale analysis

    KAUST Repository

    Di Falco, A.

    2012-04-30

    In a series of pump and probe experiments, we study the lifetime statistics of a quantum chaotic resonator when the number of open channels is greater than one. Our design embeds a stadium billiard into a two dimensional photonic crystal realized on a silicon-on-insulator substrate. We calculate resonances through a multiscale procedure that combines energy landscape analysis and wavelet transforms. Experimental data is found to follow the universal predictions arising from random matrix theory with an excellent level of agreement.

  5. Quantum Monte Carlo Study of Random Antiferromagnetic Heisenberg Chain

    OpenAIRE

    Todo, Synge; Kato, Kiyoshi; Takayama, Hajime

    1998-01-01

    Effects of randomness on the spin-1/2 and 1 antiferromagnetic Heisenberg chains are studied using the quantum Monte Carlo method with the continuous-time loop algorithm. We precisely calculated the uniform susceptibility, string order parameter, spatial and temporal correlation length, and the dynamical exponent, and obtained a phase diagram. The generalization of the continuous-time loop algorithm for the systems with higher-S spins is also presented.

  6. Comparative study of quantum anharmonic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Amore, Paolo [Facultad de Ciencias, Universidad de Colima, Bernal Diaz del Castillo 340, Colima (Mexico)]. E-mail: paolo@ucol.mx; Aranda, Alfredo [Facultad de Ciencias, Universidad de Colima, Bernal Diaz del Castillo 340, Colima (Mexico); De Pace, Arturo [Istituto Nazionale di Fisica Nucleare, Sezione di Torino, via P. Giuria 1, I-10125 Torino (Italy); Lopez, Jorge A. [Physics Department, University of Texas at El Paso, El Paso, TX (United States)

    2004-09-06

    We perform a study of various anharmonic potentials using a recently developed method. We calculate both the wave functions and the energy eigenvalues for the ground and first excited states of the quartic, sextic and octic potentials with high precision, comparing the results with other techniques available in the literature.

  7. Indirect Controllability of Quantum Systems; A Study of Two Interacting Quantum Bits

    CERN Document Server

    D'Alessandro, Domenico

    2012-01-01

    A quantum mechanical system S is indirectly controlled when the control affects an ancillary system A and the evolution of S is modified through the interaction with A only. A study of indirect controllability gives a description of the set of states that can be obtained for S with this scheme. In this paper, we study the indirect controllability of quantum systems in the finite dimensional case. After discussing the relevant definitions, we give a general necessary condition for controllability in Lie algebraic terms. We present a detailed treatment of the case where both systems, S and A, are two-dimensional (qubits). In particular, we characterize the dynamical Lie algebra associated with S+A, extending previous results, and prove that complete controllability of S+A and an appropriate notion of indirect controllability are equivalent properties for this system. We also prove several further indirect controllability properties for the system of two qubits, and illustrate the role of the Lie algebraic analy...

  8. Studying Quantum Phase-Based Electronic Devices

    Science.gov (United States)

    1990-08-15

    variety of different III-V material configurations, (4) and treat transient transport in silicon and germanium heterostructures. It is capable of studying...nonuniform field distribution may prevent the appearance of NDR . TRANSPORT IN ULTRA-SUBMICRON DEVICES The entire discussion of transport has been predicated...differential resistance. Indeed, the calculations .ugpt that it is the significantly reduced velocity at resonance that is resjponsible for NDR . The low

  9. Quantum Blobs

    OpenAIRE

    Gosson, Maurice A. de

    2012-01-01

    Quantum blobs are the smallest phase space units of phase space compatible with the uncertainty principle of quantum mechanics and having the symplectic group as group of symmetries. Quantum blobs are in a bijective correspondence with the squeezed coherent states from standard quantum mechanics, of which they are a phase space picture. This allows us to propose a substitute for phase space in quantum mechanics. We study the relationship between quantum blobs with a certain class of level set...

  10. Existence of the thermodynamic limit and asymptotic behavior of some irreversible quantum dynamical systems

    Science.gov (United States)

    Vershynina, Anna

    This dissertation discusses the properties of two open quantum systems with a general class of irreversible quantum dynamics. First we study Lieb-Robinson bounds in a quantum lattice systems. This bound gives an estimate for the speed of growth of the support of an evolved local observable up to an exponentially small error. In a second model we study the properties of a leaking cavity pumped by a random atomic beam. We begin by describing quantum systems on an infinite lattice with associated finite or infinite dimensional Hilbert space. The generator of the dynamics of this system is of the Lindblad-Kossakowski type and consists of two parts: the Hamiltonian interactions and the dissipative terms. We allow both of them to be time-dependent. This generator satisfies some suitable decay condition in space. We show that the dynamics with a such generator on a finite system is a well-defined quantum dynamics in a sense of a norm-continuous cocycle of unit preserving completely positive maps. Lieb-Robinson bounds for irreversible dynamics were first considered in the classical context and in for a class of quantum lattice systems with finite-range interactions. We extend those results by proving a Lieb-Robinson bound for lattice models with a more general class of quantum dynamics. Then we use Lieb-Robinson bounds for a finite lattice systems to prove the existence of the thermodynamic limit of the dynamics. We show that in a strong limit there exits a strongly continuous cocycle of unit preserving completely positive maps. Which means that the dynamics exists in an infinite system, where Lieb-Robinson bounds also holds. In the second part of the dissertation we consider a system that consists of a beam of two-level atoms that pass one by one through the microwave cavity. The atoms are randomly excited and there is exactly one atom present in the cavity at any given moment. We consider both the ideal and leaky cavity and study the time asymptotic behavior of the state

  11. Study of quantum correlation swapping with relative entropy methods

    Science.gov (United States)

    Xie, Chuanmei; Liu, Yimin; Chen, Jianlan; Zhang, Zhanjun

    2016-02-01

    To generate long-distance shared quantum correlations (QCs) for information processing in future quantum networks, recently we proposed the concept of QC repeater and its kernel technique named QC swapping. Besides, we extensively studied the QC swapping between two simple QC resources (i.e., a pair of Werner states) with four different methods to quantify QCs (Xie et al. in Quantum Inf Process 14:653-679, 2015). In this paper, we continue to treat the same issue by employing other three different methods associated with relative entropies, i.e., the MPSVW method (Modi et al. in Phys Rev Lett 104:080501, 2010), the Zhang method (arXiv:1011.4333 [quant-ph]) and the RS method (Rulli and Sarandy in Phys Rev A 84:042109, 2011). We first derive analytic expressions of all QCs which occur during the swapping process and then reveal their properties about monotonicity and threshold. Importantly, we find that a long-distance shared QC can be generated from two short-distance ones via QC swapping indeed. In addition, we simply compare our present results with our previous ones.

  12. Quantum Chemical Study on Reaction of Acetaldehyde with Hydroxyl Radical

    Institute of Scientific and Technical Information of China (English)

    LI,Ming(李明); ZHANG,Jin-Sheng(张金生); SHEN,Wei(申伟); MENG,Qing-Xi(孟庆喜)

    2004-01-01

    The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully, respectively, at the G3MP2, G3, and MP2/6-311++G(d,p) levels. Single-point energies of all the species were calculated at the QCISD/6-311 + +G(d,p) level. The mechanism of the reaction studied was confirmed. The predicted product is acetyl radical that is in agreement with the experiment.

  13. Extremal quantum correlations: Experimental study with two-qubit states

    Energy Technology Data Exchange (ETDEWEB)

    Chiuri, A.; Mataloni, P. [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Istituto Nazionale di Ottica (INO-CNR), L.go E. Fermi 6, I-50125 Firenze (Italy); Vallone, G. [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi, Via Panisperna 89/A, Compendio del Viminale, I-00184 Roma (Italy); Paternostro, M. [Centre for Theoretical Atomic, Molecular, and Optical Physics, School of Mathematics and Physics, Queen' s University, Belfast BT7 1NN (United Kingdom)

    2011-08-15

    We explore experimentally the space of two-qubit quantum-correlated mixed states, including frontier states as defined by the use of quantum discord and von Neumann entropy. Our experimental setup is flexible enough to allow for high-quality generation of a vast variety of states. We address quantitatively the relation between quantum discord and a recently suggested alternative measure of quantum correlations.

  14. Analytical studies of Spectrum Broadcast Structures in Quantum Brownian Motion

    OpenAIRE

    2016-01-01

    Spectrum Broadcast Structures are a new and fresh concept in the quantum-to-classical transition, introduced recently in the context of decoherence and the appearance of objective features in quantum mechanics. These are specific quantum state structures, responsible for an apparent objectivity of a decohered state of a system. Recently they have been shown to appear in the well known Quantum Brownian Motion model, however the final analysis relied on numerics. Here, after a presentation of t...

  15. Simulation Study on Quantum Capacitances of Graphene Nanoribbon VLSI Interconnects

    Science.gov (United States)

    Dutta, Arin; Rahman, Silvia; Nandy, Turja; Mahmood, Zahid Hasan

    2016-03-01

    In this paper, study on the capacitive effects of Graphene nanoribbon (GNR) in VLSI interconnect has been studied as a function of GNR width, Fermi function and gate voltage. The quantum capacitance of GNR has been simulated in terms of Fermi function for three different values of insulator thickness — 1.5nm, 2nm and 2.5nm. After that, quantum capacitance is studied in both degenerate and nondegenerate region with respect to Fermi function and gate voltage of range 1-5V. Then, the total capacitance of GNR is studied as a function of gate voltage of -2-5V range at degenerate and nondegenerate regions, where width of GNR is considered 4nm. Finally, the total capacitance of GNR is studied in both regions with varying GNR width, considering fixed gate voltage of 3V. After analyzing these simulations, it has been found that GNR in degenerate region shows nearly steady capacitance under a certain applied gate voltage.

  16. Transmission electron microscopy study of vertical quantum dots molecules grown by droplet epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez-Maldonado, D., E-mail: david.hernandez@uca.es [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Herrera, M.; Sales, D.L. [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Alonso-Gonzalez, P.; Gonzalez, Y.; Gonzalez, L. [Instituto de Microelectronica de Madrid (CNM-CSIC), Isaac Newton 8 (PTM), 28760 Tres Cantos, Madrid (Spain); Pizarro, J.; Galindo, P.L. [Departamento de Lenguajes y Sistemas Informaticos, CASEM, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Molina, S.I. [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain)

    2010-07-01

    The compositional distribution of InAs quantum dots grown by molecular beam epitaxy on GaAs capped InAs quantum dots has been studied in this work. Upper quantum dots are nucleated preferentially on top of the quantum dots underneath, which have been nucleated by droplet epitaxy. The growth process of these nanostructures, which are usually called as quantum dots molecules, has been explained. In order to understand this growth process, the analysis of the strain has been carried out from a 3D model of the nanostructure built from transmission electron microscopy images sensitive to the composition.

  17. Transport Studies of Quantum Magnetism: Physics and Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Minhyea [Univ. of Colorado, Boulder, CO (United States)

    2017-03-30

    The main goal of this project was to understand novel ground states of spin systems probed by thermal and electrical transport measurements. They are well-suited to characterize the nature of low-energy excitations as unique property of the ground state. More specifically, it was aimed to study the transverse electrical conductivity in the presence of non-collinear and non-coplanar spin ordering and the effects of gauge field as well as novel spin excitations as a coherent heat transport channel in insulating quantum magnets. Most of works done during the grant period focused on these topics. As a natural extension of the project's initial goals, the scope was broadened to include transport studies on the spin systems with strong spin-orbit coupling. One particular focus was an exploration of systems with strong magnetic anisotropy combined with non-trivial spin configuration. Magnetic anisotropy is directly related to implement the non-collinear spin ordering to the existing common geometry of planar devices and thus poses a significant potential. Work in this direction includes the comparison of the topological Hall signal under hydrostatic pressure and chemical doping, as well as the angular dependence dependence of the non-collinear spin ordered phase and their evolution up on temperature and field strength. Another focus was centered around the experimental identification of spin-originated heat carrying excitation in quasi two dimensional honeycomb lattice, where Kitaev type of quantum spin liquid phase is expected to emerge. In fact, when its long range magnetic order is destroyed by the applied field, we discovered anomalously large enhancement of thermal conductivity, for which proximate Kitaev excitations in field-induced spin liquid state are responsible for. This work, combined with further investigations in materials in the similar class may help establish the experimental characterization of new quantum spin liquid and their unique low energy

  18. Review on the study of entanglement in quantum computation speedup

    Institute of Scientific and Technical Information of China (English)

    DING ShengChao; JIN Zhi

    2007-01-01

    The role the quantum entanglement plays in quantum computation speedup has been widely disputed.Some believe that quantum computation's speedup over classical computation is impossible if entanglement is absent, while others claim that the presence of entanglement is not a necessary condition for some quantum algorithms.This paper discusses this problem systematically.Simulating quantum computation with classical resources is analyzed and entanglement in known algorithms is reviewed.It is concluded that the presence of entanglement is a necessary but not sufficient condition in the pure state or pseudo-pure state quantum computation speedup.The case with the mixed state remains open.Further work on quantum computation will benefit from the presented results.

  19. Theoretical Studies of the Optoelectronic Properties of Semiconductor Quantum Wells.

    Science.gov (United States)

    Chao, Calvin Yi-Ping

    The valence-band structure of a semiconductor quantum well is calculated based on the multiband effective -mass theory. A unitary transformation is found to diagonalize the six-by-six Luttinger-Kohn Hamiltonian into two three -by-three blocks, making the computation more efficient. With this new formulation, the effect of strain on the band structure is studied systematically for both the compressional and tensile strain. The importance of the coupling between the heavy-hole, light-hole bands and the spin-orbit split -off bands is especially pointed out. The resonant tunneling of holes through a double -barrier structure is investigated using a transfer-matrix technique. It is shown that the strong mixing between the heavy holes and the light holes results in a totally different I-V characteristic from that predicted previously by the parabolic-band model. The exciton equation in momentum space is solved by using a modified Gaussian quadrature method. The exact solutions for a pure-two-dimensional exciton are derived by means of the Mehler-Fock transform, and the accuracy of the quadrature method is checked by comparing the numerical solutions against the exact solutions. A complete theory for quantum-well excitons is developed taking into account the effects of the valence -band mixing and the intersubband Coulomb interaction. Optical absorption spectra are calculated and compared to experimental data. The comparison demonstrates that the theory explains very well the quantum-confined Stark effect, the polarization selection rule, the coupling between the interwell and intrawell excitons in a multiwell structure, and the anticrossing between the ground state of a light-hole exciton and the excited state of a heavy-hole exciton observed experimentally.

  20. Study of Crystals Semiconductors in Superlattices via Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    *1A. L. C. L. Jamshidi

    2013-12-01

    Full Text Available This work analyzes, from the effects related to the processes of transportation of carrier and the changes in the electronic structure of semiconductors materials due to the presence of defects and disorders in the crystalline net. These defects are located in specific areas of the material and either interact or remain inert. In general, they are described by local wave functions. The study of superlattices of semiconductor crystal considers important parameters such as disorder effects in crystals and the alternate periodic growth of the layer of two semiconductors with different gaps and minigaps energies. The quantum mechanical calculations are applied for determining the physical properties of the semiconductors crystals. This study encompasses the effects of defects and the crystalline disorders evaluation by quantum mechanics. Further, it is discuss the presence of defects in the periodic, quasiperiodic and disordered arrangements. The theoretical approach use to understand the mechanism and the results of experimental techniques in which are characterized the current and optic transportation of a semiconductor crystal.

  1. Quantum radar

    CERN Document Server

    Lanzagorta, Marco

    2011-01-01

    This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w

  2. Quantum Blobs

    CERN Document Server

    de Gosson, Maurice A

    2011-01-01

    Quantum blobs are the smallest phase space units of phase space compatible with the uncertainty principle of quantum mechanics and having the symplectic group as group of symmetries. Quantum blobs are in a bijective correspondence with the squeezed coherent states from standard quantum mechanics, of which they are a phase space picture. This allows us to propose a substitute for phase space in quantum mechanics. We study the relationship between quantum blobs with a certain class of level sets defined by Fermi for the purpose of representing geometrically quantum states.

  3. Comparative study of the performance of quantum annealing and simulated annealing.

    Science.gov (United States)

    Nishimori, Hidetoshi; Tsuda, Junichi; Knysh, Sergey

    2015-01-01

    Relations of simulated annealing and quantum annealing are studied by a mapping from the transition matrix of classical Markovian dynamics of the Ising model to a quantum Hamiltonian and vice versa. It is shown that these two operators, the transition matrix and the Hamiltonian, share the eigenvalue spectrum. Thus, if simulated annealing with slow temperature change does not encounter a difficulty caused by an exponentially long relaxation time at a first-order phase transition, the same is true for the corresponding process of quantum annealing in the adiabatic limit. One of the important differences between the classical-to-quantum mapping and the converse quantum-to-classical mapping is that the Markovian dynamics of a short-range Ising model is mapped to a short-range quantum system, but the converse mapping from a short-range quantum system to a classical one results in long-range interactions. This leads to a difference in efficiencies that simulated annealing can be efficiently simulated by quantum annealing but the converse is not necessarily true. We conclude that quantum annealing is easier to implement and is more flexible than simulated annealing. We also point out that the present mapping can be extended to accommodate explicit time dependence of temperature, which is used to justify the quantum-mechanical analysis of simulated annealing by Somma, Batista, and Ortiz. Additionally, an alternative method to solve the nonequilibrium dynamics of the one-dimensional Ising model is provided through the classical-to-quantum mapping.

  4. Implementing a Quantum Algorithm with Exchange-Coupled Quantum Dots: a Feasibility study

    CERN Document Server

    Myrgren, E S

    2003-01-01

    We present Monte Carlo wavefunction simulations for quantum computations employing an exchange-coupled array of quantum dots. Employing a combination of experimentally and theoretically available parameters, we find that gate fidelities greater than 98 % may be obtained with current experimental and technological capabilities. Application to an encoded 3 qubit (nine physical qubits) Deutsch-Josza computation indicates that the algorithmic fidelity is more a question of the total time to implement the gates than of the physical complexity of those gates.

  5. Quantum cloning

    OpenAIRE

    Scarani, Valerio; Iblisdir, Sofyan; Gisin, Nicolas; Acin, Antonio

    2005-01-01

    The impossibility of perfectly copying (or cloning) an arbitrary quantum state is one of the basic rules governing the physics of quantum systems. The processes that perform the optimal approximate cloning have been found in many cases. These "quantum cloning machines" are important tools for studying a wide variety of tasks, e.g. state estimation and eavesdropping on quantum cryptography. This paper provides a comprehensive review of quantum cloning machines (both for discrete-dimensional an...

  6. Applications of Quantum Chemistry to the Study of Carbon Nanotubes

    Science.gov (United States)

    Jaffe, Richard L.

    2005-01-01

    For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:

  7. Study of the electric capacitance spectra on symmetric quantum-dot pattern

    Institute of Scientific and Technical Information of China (English)

    DAI; Zhenhong(戴振宏); SUN; Jinzuo(孙金祚); ZHANG; Lide; (张立德); SUI; Pengfei(隋鹏飞); HUANG; Shiyong(黄士勇); LU; Maowang(卢卯旺)

    2003-01-01

    We have calculated the ground-state energy of the symmetric quantum-dot pattern by the ab initio calculation method, i.e. unrestricted Hartree-Fock-Roothaan (UHFR) method based on the Gaussian basis, and studied their electric capacitance spectra, assuming each quantum dot of quantum-dot pattern to be confined in a three-dimensional spherical potential well of finite depth. For the systems in question, our results show that our method and theoretical model not only give the electric capacitance peaks similar to s-shell and p-shell atom-like quantum dot, but also show some new fine-structure of electric capacitance in the symmetric quantum-dot pattern system. This method might be a feasible tool to study few-electron problems on the symmetric quantum-dot pattern system.

  8. The Study of Quantum Interference in Metallic Photonic Crystals Doped with Four-Level Quantum Dots

    Directory of Open Access Journals (Sweden)

    Hatef Ali

    2010-01-01

    Full Text Available Abstract In this work, the absorption coefficient of a metallic photonic crystal doped with nanoparticles has been obtained using numerical simulation techniques. The effects of quantum interference and the concentration of doped particles on the absorption coefficient of the system have been investigated. The nanoparticles have been considered as semiconductor quantum dots which behave as a four-level quantum system and are driven by a single coherent laser field. The results show that changing the position of the photonic band gap about the resonant energy of the two lower levels directly affects the decay rate, and the system can be switched between transparent and opaque states if the probe laser field is tuned to the resonance frequency. These results provide an application for metallic nanostructures in the fabrication of new optical switches and photonic devices.

  9. Quantum chemical study on asymmetric catalysis reduction of imine

    Institute of Scientific and Technical Information of China (English)

    LI; Ming; (李明); TIAN; Anmin; (田安民)

    2003-01-01

    The quantum chemical method is employed to study the enantioselective reduction of imine with borane catalyzed by chiral oxazaborolidine. All the structures are optimized completely at the B3LYP/6-31G(d) level. The catalysis property of oxazaborolidine is notable. The reduction goes mainly through the formations of the catalyst-borane adduct, the catalyst-borane-imine adduct, and the catalyst-amidoborane adduct and the dissociation of the catalyst-amidoborane adduct with the regeneration of the catalyst. The controlling step for the reduction is the dissociation of the catalyst-amidoborane adduct. The main reduced product predicted theoretically is (R )-sec- ondary amine, which is in agreement with the experiment.

  10. Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles

    Directory of Open Access Journals (Sweden)

    Hong Ju

    2015-01-01

    Full Text Available Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO and lowest unoccupied molecular orbital (LUMO, the charge distribution of the studied inhibitors, the absolute electronegativity (χ values, and the fraction of electrons (ΔN transfer from inhibitors to mild steel were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of inhibitors increased with the increase in energy of HOMO and decrease in energy gap of frontier molecular orbital, and the areas containing N and O atoms are most possible sites for bonding the steel surface by donating electrons to the mild steel.

  11. Quantum Monte Carlo study of the protonated water dimer

    CERN Document Server

    Dagrada, Mario; Saitta, Antonino M; Sorella, Sandro; Mauri, Francesco

    2013-01-01

    We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for proton transfer (PT) and a correct description of its properties is essential in order to understand the PT mechanism in more complex acqueous systems. Our Jastrow correlated AGP wave function ensures an accurate treatment of electron correlations. Exploiting the advantages of contracting the primitive basis set over atomic hybrid orbitals, we are able to limit dramatically the number of variational parameters with a systematic control on the numerical precision, crucial in order to simulate larger systems. We investigate energetics and geometrical properties of the Zundel ion as a function of the oxygen-oxygen distance, taken as reaction coordinate. In both cases, our QMC results are found in excellent agreement with coupled cluster CCSD(T) technique, the quantum chemistry "go...

  12. Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule

    Science.gov (United States)

    Avcı, Davut; Dede, Bülent; Bahçeli, Semiha; Varkal, Döndü

    2017-06-01

    In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results.

  13. Experimental study of the spatial distribution of quantum correlations in a confocal Optical Parametric Oscillator

    CERN Document Server

    Martinelli, M; Ducci, S; Gigan, S; Maitre, A; Fabre, C; Martinelli, Marcello; Treps, Nicolas; Ducci, Sara; Gigan, Sylvain; Maitre, Agnes; Fabre, Claude

    2003-01-01

    We study experimentally the spatial distribution of quantum noise in the twin beams produced by a type II Optical Parametric Oscillator operating in a confocal cavity above threshold. The measured intensity correlations are at the same time below the standard quantum limit and not uniformly distributed inside the beams. We show that this feature is an unambiguous evidence for the multimode and nonclassical character of the quantum state generated by the device.

  14. Nonperturbative studies of quantum field theories on noncommutative spaces

    Energy Technology Data Exchange (ETDEWEB)

    Volkholz, J.

    2007-11-16

    This work deals with three quantum field theories on spaces with noncommuting position operators. Noncommutative models occur in the study of string theories and quantum gravity. They usually elude treatment beyond the perturbative level. Due to the technique of dimensional reduction, however, we are able to investigate these theories nonperturbatively. This entails translating the action functionals into a matrix language, which is suitable for numerical simulations. First we explore the {lambda}{phi}{sup 4} model on a noncommutative plane. We investigate the continuum limit at fixed noncommutativity, which is known as the double scaling limit. Here we focus especially on the fate of the striped phase, a phase peculiar to the noncommutative version of the regularized {lambda}{phi}{sup 4} model. We find no evidence for its existence in the double scaling limit. Next we examine the U(1) gauge theory on a four-dimensional spacetime, where two spatial directions are noncommutative. We examine the phase structure and find a new phase with a spontaneously broken translation symmetry. In addition we demonstrate the existence of a finite double scaling limit which confirms the renormalizability of the theory. Furthermore we investigate the dispersion relation of the photon. In the weak coupling phase our results are consistent with an infrared instability predicted by perturbation theory. If the translational symmetry is broken, however, we find a dispersion relation corresponding to a massless particle. Finally, we investigate a supersymmetric theory on the fuzzy sphere, which features scalar neutral bosons and Majorana fermions. The supersymmetry is exact in the limit of infinitely large matrices. We investigate the phase structure of the model and find three distinct phases. Summarizing, we study noncommutative field theories beyond perturbation theory. Moreover, we simulate a supersymmetric theory on the fuzzy sphere, which might provide an alternative to attempted

  15. Computational studies of quantum dot sensitized solar cells

    Science.gov (United States)

    Kolesov, Grigory

    This thesis presents a computational study of quantum dot (QD) sensitized solar cells. First part deals with the non-equilibrium many-body theory or non-equilibrium Green's function (NEGF) theory. In this approach I study electron dynamics in the quantum-dot sensitized solar cell subjected to time-dependent fields. NEGF theory, because it does not impose any conditions on a perturbation, is the fundamental one to describe ultrafast processes in small, strongly correlated systems and/or in strong fields. In this research I do not only perform analytical derivation, but also design and implement spectral numerical solution for the resulting complex system of partial integrodifferential equations. This numerical solution yielded an order of magnitude speedup over the methods used previously in the field. The forth chapter of this thesis deals with calculation of optical properties and the ground state configuration of Zn2SnO4 (ZTO). ZTO is used by experimentalists in UW to grow nanorods which are then sensitized by QDs. ZTO is a challenging material for computational analysis because of its inverse spinel structure; thus it has an immense number of configurations matching the X-ray diffraction experiments. I've applied a cluster expansion method and have found the ground state configuration and phase diagram for ZTO. Calculations of optical properties of ground state bulk ZTO were done with a recently developed DFT functional. The optical band gap obtained in these calculations matched the experimental value. The last chapter describes development of the general simulator for interdigitated array electrodes. The application of this simulation together with the experiments may lead to understanding of reaction parameters and mechanisms important for development of electrochemical solar cells.

  16. High-resolution photoluminescence studies of single semiconductor quantum dots

    DEFF Research Database (Denmark)

    Leosson, Kristjan; Østergaard, John Erland; Jensen, Jacob Riis

    2000-01-01

    Semiconductor quantum dots, especially those formed by self-organized growth, are considered a promising material system for future optical devices [1] and the optical properties of quantum dot ensembles have been investigated in detail over the past years. Recently, considerable interest has dev...

  17. Experimental bath engineering for quantitative studies of quantum control

    CSIR Research Space (South Africa)

    Soare, A

    2014-04-01

    Full Text Available We develop and demonstrate a technique to engineer universal unitary baths in quantum systems. Using the correspondence between unitary decoherence due to ambient environmental noise and errors in a control system for quantum bits, we show how a...

  18. An algebraic study of unitary one dimensional quantum cellular automata

    CERN Document Server

    Arrighi, P

    2005-01-01

    We provide algebraic characterizations of unitary one dimensional quantum cellular automata. We do so both by algebraizing existing decision procedures, and by adding constraints into the model which do not change the quantum cellular automata's computational power. The configurations we consider have finite but unbounded size.

  19. Radiation and quantum chemical studies of chalcone derivatives.

    Science.gov (United States)

    Gaikwad, P; Priyadarsini, K I; Naumov, S; Rao, B S M

    2010-08-05

    The reactions of oxidizing radicals ((*)OH, Br(2)(*-), and SO(4)(*-)) with -OH-, -CH(3)-, or -NH(2)-substituted indole chalcones and hydroxy benzenoid chalcones were studied by radiation and quantum chemical methods. The (*)OH radical was found to react by addition at diffusion-controlled rates (k = 1.1-1.7 x 10(10) dm(3) mol(-1) s(-1)), but Br(2)(*-) radical reacted by 2 orders of magnitude lower. Quantum chemical calculations at the B3LYP/6-31+G(d,p) level of theory have shown that the (C2-OH)(*), (C11-OH)(*), and (C10-OH)(*) adducts of the indole chalcones and the (C7-OH)(*) and (C8-OH)(*) adducts of the hydroxy benzenoid chalcones are more stable with DeltaH = -39 to -28 kcal mol(-1) and DeltaG = -32 to -19 kcal mol(-1). This suggests that (*)OH addition to the alpha,beta-unsaturated bond is a major reaction channel in both types of chalcones and is barrierless. The stability and lack of dehydration of the (*)OH adducts arise from two factors: strong frontier orbital interaction due to the low energy gap between interacting orbitals and the negligible Coulombic repulsion due to small absolute values of Mulliken charges. The transient absorption spectrum measured in the (*)OH radical reaction with all the indole chalcone derivatives exhibited a maximum at 390 nm, which is in excellent agreement with the computed value (394 nm). The formation of three phenolic products under steady-state radiolysis is in line with the three stable (*)OH adducts predicted by theory. Independent of the substituent, identical spectra (lambda(max) = 330-360 and approximately 580 nm) were obtained on one-electron oxidation of the three indole chalcones. MO calculations predict the deprotonation from the -NH group is more efficient than from the substituent due to the larger electron density on the N1 atom forming the chalcone indolyl radical. Its reduction potential was determined to be 0.56 V from the ABTS(*-)/ABTS(2-) couple. In benzenoid chalcones, the (*)OH adduct spectrum is

  20. Synthesis of Luminescent Graphene Quantum Dots with High Quantum Yield and Their Toxicity Study.

    Directory of Open Access Journals (Sweden)

    Dan Jiang

    Full Text Available High fluorescence quantum yield graphene quantum dots (GQDs have showed up as a new generation for bioimaging. In this work, luminescent GQDs were prepared by an ameliorative photo-Fenton reaction and a subsequent hydrothermal process using graphene oxide sheets as the precursor. The as-prepared GQDs were nanomaterials with size ranging from 2.3 to 6.4 nm and emitted intense green luminescence in water. The fluorescence quantum yield was as high as 24.6% (excited at 340 nm and the fluorescence was strongest at pH 7. Moreover, the influences of low-concentration (12.5, 25 μg/mL GQDs on the morphology, viability, membrane integrity, internal cellular reactive oxygen species level and mortality of HeLa cells were relatively weak, and the in vitro imaging demonstrated GQDs were mainly in the cytoplasm region. More strikingly, zebrafish embryos were co-cultured with GQDs for in vivo imaging, and the results of heart rate test showed the intake of small amounts of GQDs brought little harm to the cardiovascular of zebrafish. GQDs with high quantum yield and strong photoluminescence show good biocompatibility, thus they show good promising for cell imaging, biolabeling and other biomedical applications.

  1. Computer studies of multiple-quantum spin dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Murdoch, J.B.

    1982-11-01

    The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.

  2. Minimal Length and the Quantum Bouncer: A Nonperturbative Study

    CERN Document Server

    Pedram, Pouria

    2012-01-01

    We present the energy eigenvalues of a quantum bouncer in the framework of the Generalized (Gravitational) Uncertainty Principle (GUP) via quantum mechanical and semiclassical schemes. In this paper, we use two equivalent nonperturbative representations of a deformed commutation relation in the form [X,P]=i\\hbar(1+\\beta P^2) where \\beta is the GUP parameter. The new representation is formally self-adjoint and preserves the ordinary nature of the position operator. We show that both representations result in the same modified semiclassical energy spectrum and agrees well with the quantum mechanical description.

  3. Minimal Length and the Quantum Bouncer: A Nonperturbative Study

    Science.gov (United States)

    Pedram, Pouria

    2012-06-01

    We present the energy eigenvalues of a quantum bouncer in the framework of the Generalized (Gravitational) Uncertainty Principle (GUP) via quantum mechanical and semiclassical schemes. In this paper, we use two equivalent nonperturbative representations of a deformed commutation relation in the form [ X, P]= iħ(1+ βP 2) where β is the GUP parameter. The new representation is formally self-adjoint and preserves the ordinary nature of the position operator. We show that both representations result in the same modified semiclassical energy spectrum and agrees well with the quantum mechanical description.

  4. Study Hankel Transforms and Properties of Bessel Function via Entangled State Representation Transformation in Quantum Mechanics

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi; WANG Yong

    2006-01-01

    In Phys. Lett. A 313 (2003) 343 we have found that the self-reciprocal Hankel transformation (HT) is embodied in quantum mechanics by a transform between two entangled state representations of continuum variables. In this work we study Hankel transforms and properties of Bessel function via entangled state representations' transformation in quantum mechanics.

  5. USI/Chemplex/Quantum Chemical Co. Outfall Study, 1987

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — Sediment samples collected in 1987 from the Quantum Chemical Corporation outfall on the Upper Mississippi River detected 14 polycyclic aromatic hydrocarbons (PAH's)....

  6. Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg

    2016-08-15

    In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.

  7. Dissipative tunneling in structures with quantum dots and quantum molecules

    OpenAIRE

    Dahnovsky, Yu. I.; Krevchik, V. D.; Semenov, M. B.; Yamamoto, K.; Zhukovsky, V. Ch.; Aringazin, A. K.; Kudryashov, E. I.; Mayorov, V. G.

    2005-01-01

    The problem of tunneling control in systems "quantum dot - quantum well" (as well as "quantum dot - quantum dot" or quantum molecule) and "quantum dot - bulk contact" is studied as a quantum tunneling with dissipation process in the semiclassical (instanton) approximation. For these systems temperature and correlation between a quantum dot radius and a quantum well width (or another quantum dot radius) are considered to be control parameters. The condition for a single electron blockade is fo...

  8. The surface termination effect on the quantum confinement and electron affinities of 3C-SiC quantum dots: a first-principles study.

    Science.gov (United States)

    Zhang, Zhenkui; Dai, Ying; Yu, Lin; Guo, Meng; Huang, Baibiao; Whangbo, Myung-Hwan

    2012-03-07

    In light of the established differences between the quantum confinement effect and the electron affinities between hydrogen-passivated C and Si quantum dots, we carried out theoretical investigations on SiC quantum dots, with surfaces uniformly terminated by C-H or Si-H bonds, to explore the role of surface terminations on these two aspects. Surprisingly, it was found that the quantum confinement effect is present (or absent) in the highest occupied (or lowest unoccupied) molecular orbital of the SiC quantum dots regardless of their surface terminations. Thus, the quantum confinement effect related to the energy gap observed experimentally (Phys. Rev. Lett., 2005, 94, 026102) is contributed to by the size-dependence of the highest occupied states; the absence of quantum confinement in the lowest unoccupied states is in contrary to the usual belief based on hydrogen-passivated C quantum dots. However, the cause of the absence of the quantum confinement in C nanodots is not transferable to SiC. We propose a model that provides a clear explanation for all findings on the basis of the nearest-neighbor and next-nearest-neighbor interactions between the valence atomic p-orbital in the frontier occupied/unoccupied states. We also found that the electron affinities of the SiC quantum dots, which closely depend on the surface environments, are negative for the C-H termination and positive for the Si-H termination. The prediction of negative electron affinities in SiC quantum dots by simple C-H termination indicates a promising application for these materials in electron-emitter devices. Our model predicts that GeC quantum dots with hydrogen passivation exhibit similar features to SiC quantum dots and our study confirms the crucial role that the surface environment plays in these nanoscale systems.

  9. Quantum chemical studies of photochromic properties of benzoxazine compound

    Energy Technology Data Exchange (ETDEWEB)

    Toliautas, Stepas, E-mail: stepas.toliautas@ff.stud.vu.lt [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Sulskus, Juozas, E-mail: juozas.sulskus@ff.vu.lt [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Valkunas, Leonas, E-mail: leonas.valkunas@ff.vu.lt [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Institute of Physics, Center for Physical Sciences and Technology, Savanoriu 231, LT-02300 Vilnius (Lithuania); Vengris, Mikas, E-mail: mikas.vengris@ff.vu.lt [Department of Quantum Electronics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania)

    2012-08-24

    Highlights: Black-Right-Pointing-Pointer Photochromic indolo-benzoxazine compound is studied. Black-Right-Pointing-Pointer Advanced LC-TDDFT and GMC-QDPT methods are used for excited state calculations. Black-Right-Pointing-Pointer Oxazine ring opens upon UV light excitation. Black-Right-Pointing-Pointer Fragments of the compound assume structures similar to the ions of separate molecules. Black-Right-Pointing-Pointer Multiple pathways of the photo-induced reaction are expected. -- Abstract: Molecular electronic structure of ground and excited states of a photochromic indolo[2,1-b][1,3]benzoxazine compound incorporating closed-ring system, which opens upon UV light excitation, was studied using various quantum chemical methods. Three local minima of the ground electronic state potential energy surface and related transition states were identified along the path of rotation of 4-nitrophenol group. Additionally, three local minima of the excited electronic states were located. The evaluated transition energy barriers between local ground-state minima nearest to the initial structure of the investigated molecule are less than 2 k{sub B}T, making open structures likely to revert to the initial structure by thermalization. Results obtained using ab initio GMC-QDPT method were explored and compared to the widely used TD-DFT and semi-empiric ZINDO methods.

  10. Quantum chemical studies on the reactivity of oxazole derivatives

    Science.gov (United States)

    Hosseinzadeh, Behzad; Eskandari, Khalil; Zarandi, Maryam; Asli, Reza

    2016-11-01

    The quantum chemical study of the reactivity of a series of oxazole derivatives substituted at 2, 4, and 5 positions was performed using B3LYP/6-311++G( d, p) and MP2/6-311++G( d, p) levels of theory. Different substituents have been applied to cover a wide range of electronic effects. On the basis of Fukui functions, oxazole derivatives in the gas phase are found to be suitable nucleophilic sites. For the most of studied substituents, it was observed that the calculated Fukui function f k - values at the N-position are small in case of electron-withdrawing substituents, resulting a preferred N-position for hard reactions. In contrast, large f k - values in case of electron-donating groups show a preferred N-position for soft reactions. These two local reactivity descriptors predicted the reactivity of the electron-rich oxazoles sequence to be 2-substituted oxazoles > 5-substituted oxazoles > 4-substituted oxazoles, where due to resonance effect, the reactivity toward electrophilic attack at the pyridine nitrogen atom is enhanced by electron donor substituents.

  11. Supersymmetric quantum mechanics on the lattice: II. Exact results

    Directory of Open Access Journals (Sweden)

    David Baumgartner

    2015-08-01

    Full Text Available Simulations of supersymmetric field theories with spontaneously broken supersymmetry require in addition to the ultraviolet regularisation also an infrared one, due to the emergence of the massless Goldstino. The intricate interplay between ultraviolet and infrared effects towards the continuum and infinite volume limit demands careful investigations to avoid potential problems. In this paper – the second in a series of three – we present such an investigation for N=2 supersymmetric quantum mechanics formulated on the lattice in terms of bosonic and fermionic bonds. In one dimension, the bond formulation allows to solve the system exactly, even at finite lattice spacing, through the construction and analysis of transfer matrices. In the present paper we elaborate on this approach and discuss a range of exact results for observables such as the Witten index, the mass spectra and Ward identities.

  12. NOON states via a quantum walk of bound particles

    Science.gov (United States)

    Compagno, Enrico; Banchi, Leonardo; Gross, Christian; Bose, Sougato

    2017-01-01

    Tight-binding lattice models allow the creation of bound composite objects which, in the strong-interacting regime, are protected against dissociation. We show that a local impurity in the lattice potential can generate a coherent split of an incoming bound particle wave packet which consequently produces a NOON state between the endpoints. This is nontrivial because, when finite lattices are involved, edge-localization effects render challenging their use for nonclassical state generation and information transfer. We derive an effective model to describe the propagation of bound particles in a Bose-Hubbard chain. We introduce local impurities in the lattice potential to inhibit localization effects and to split the propagating bound particle, thus enabling the generation of distant NOON states. We analyze how minimal engineering transfer schemes improve the transfer fidelity and we quantify the robustness to typical decoherence effects in optical lattice implementations. Our scheme potentially has an impact on quantum-enhanced atomic interferometry in a lattice.

  13. Supersymmetric quantum mechanics on the lattice: II. Exact results

    CERN Document Server

    Baumgartner, David

    2015-01-01

    Simulations of supersymmetric field theories with spontaneously broken supersymmetry require in addition to the ultraviolet regularisation also an infrared one, due to the emergence of the massless Goldstino. The intricate interplay between ultraviolet and infrared effects towards the continuum and infinite volume limit demands careful investigations to avoid potential problems. In this paper -- the second in a series of three -- we present such an investigation for ${\\cal N}=2$ supersymmetric quantum mechanics formulated on the lattice in terms of bosonic and fermionic bonds. In one dimension, the bond formulation allows to solve the system exactly, even at finite lattice spacing, through the construction and analysis of transfer matrices. In the present paper we elaborate on this approach and discuss a range of exact results for observables such as the Witten index, the mass spectra and Ward identities.

  14. Quantum Nanomechanics

    OpenAIRE

    2008-01-01

    Quantum Nanomechanics is the emerging field which pertains to the mechanical behavior of nanoscale systems in the quantum domain. Unlike the conventional studies of vibration of molecules and phonons in solids, quantum nanomechanics is defined as the quantum behavior of the entire mechanical structure, including all of its constituents--the atoms, the molecules, the ions, the electrons as well as other excitations. The relevant degrees of freedom of the system are described by macroscopic var...

  15. Detective quantum efficiency (DQE) in PET scanners: A simulation study.

    Science.gov (United States)

    Karpetas, George E; Michail, Christos M; Fountos, George P; Kalyvas, Nektarios I; Valais, Ioannis G; Kandarakis, Ioannis S; Panayiotakis, George S

    2017-07-01

    The aim of the present study is to introduce the detective quantum efficiency (DQE) for the image quality assessment of positron emission tomography (PET) scanners. For this purpose, a thin layer chromatography (TLC) plane source was simulated using a previously validated, scanner and source geometry, Monte Carlo (MC) model. The model was developed with the Geant4 application for tomographic emission (GATE) MC package and reconstructed images obtained with the software for tomographic image reconstruction (STIR), with cluster computing. The GE Discovery ST PET scanner was simulated by using a previously validated code. A plane source consisting of a TLC plate, was simulated by a layer of silica gel on aluminum (Al) foil substrate, immersed in 18F-FDG bath solution (1MBq). Image quality was assessed in terms of the modulation transfer function (MTF) and the normalized noise power spectrum (NNPS) in order to obtain the detective quantum efficiency (DQE). MTF curves were estimated from transverse reconstructed images of the plane source, whereas the NNPS data were estimated from the corresponding coronal images. Images were reconstructed by the maximum likelihood estimation ordered subsets maximum a posteriori one step late (MLE)-OS-MAP-OSL algorithm, by using various subsets 1-21) and iterations 1-20). MTF values were found to increase up to the 12th iteration whereas remain almost constant thereafter. However, the range of the increase in the MTF is limited as the number of subsets increases. The noise levels were found to increase with the corresponding increase of both the number of iterations and subsets. The maximum NNPS value (0.517mm(2)) was observed for the 420 MLEM-equivalent iterations reconstructed image at 0cycles/mm. Finally DQE values were found to increase for spatial frequencies up to 0.038cycles/mm and to decrease thereafter with the corresponding increase in both number of iterations and subsets. The maximum DQE value (0.48 at 0.038cycles/mm) was

  16. Periodic quantum chemical studies on anhydrous and hydrated acid clinoptilolite.

    Science.gov (United States)

    Valdiviés Cruz, Karell; Lam, Anabel; Zicovich-Wilson, Claudio M

    2014-08-07

    Periodic quantum chemistry methods as implemented in the crystal09 code were considered to study acid clinoptilolite (HEU framework type), both anhydrous and hydrated. The most probable location of acid sites and water molecules together with other structural details has been the object of particular attention. Calculations were performed at hybrid and pristine DFT levels of theory with a VDZP quality basis set in order to compare performances. It arises that PBE0 provides the best agreement with experimental data as concerns structural features and the most stable Al distribution in the framework. The role of the water molecule distribution in the stability of the systems, the most probable structure that they induce in the material, and their eventual influence on further chemical modification processes, such as dealumination, are discussed in detail. Results show that, apart from the usually considered interactions of water molecules with the zeolite framework, that is, a H-bond with Brönsted acid sites and coordination with framework Al as Lewis ones, it is necessary to consider cooperation of other weaker effects so as to fully understand the hydration effect in this kind of materials.

  17. Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-03-21

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.

  18. Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea

    2014-01-01

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.

  19. A quantum chemistry study of natural gas hydrates.

    Science.gov (United States)

    Atilhan, Mert; Pala, Nezih; Aparicio, Santiago

    2014-04-01

    The structure and properties of natural gas hydrates containing hydrocarbons, CO₂, and N₂ molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages involved in I, II, and H types structures where filled with hydrocarbons up to pentanes, CO₂ and N₂ molecules, depending on their size, and the structures of these host-guest systems optimized. Structural properties, vibrational spectra, and density of states were analyzed together with results from atoms-in-a-molecule and natural bond orbitals methods. The inclusion of dispersion terms in the used functional plays a vital role for obtaining reliable information, and thus, B97D functional was shown to be useful for these systems. Results showed remarkable interaction energies, not strongly affected by the type of host cage, with molecules tending to be placed at the center of the cavities when host cages and guest molecules cavities are of similar size, but with molecules approaching hexagonal faces for larger cages. Vibrational properties show remarkable features in certain regions, with shiftings rising from host-guest interactions, and useful patterns in the terahertz region rising from water surface vibrations strongly coupled with guest molecules. Likewise, calculations on crystal systems for the I and H types were carried out using a pseudopotential approach combined with Grimme's method to take account of dispersion.

  20. Coulomb drag and tunneling studies in quantum Hall bilayers

    Science.gov (United States)

    Nandi, Debaleena

    The bilayer quantum Hall state at total filling factor νT=1, where the total electron density matches the degeneracy of the lowest Landau level, is a prominent example of Bose-Einstein condensation of excitons. A macroscopically ordered state is realized where an electron in one layer is tightly bound to a "hole" in the other layer. If exciton transport were the only bulk transportmechanism, a current driven in one layer would spontaneously generate a current of equal magnitude and opposite sign in the other layer. The Corbino Coulomb drag measurements presented in this thesis demonstrate precisely this phenomenon. Excitonic superfluidity has been long sought in the νT=1 state. The tunneling between the two electron gas layers exihibit a dc Josephson-like effect. A simple model of an over-damped voltage biased Josephson junction is in reasonable agreement with the observed tunneling I -- V. At small tunneling biases, it exhibits a tunneling "supercurrent". The dissipation is carefully studied in this tunneling "supercurrent" and found to remain small but finite.

  1. First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Anas, M. M.; Othman, A. P.; Gopir, G. [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor (Malaysia)

    2014-09-03

    Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ∼ 2 nm in diameter. The energy gap was also deduced from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating its crystal unit cell of face-centered cubic (FCC) structure, and reconstructed until the spherical shape obtained. The core structure shows tetrahedral (T{sub d}) symmetry structure. It was found that the model need to be passivated, and hence it was noticed that the confinement effect was more pronounced. The model was optimized using Quasi-Newton method for each size of Si-QDs to get relaxed structure before it was simulated. In this model the exchange-correlation potential (V{sub xc}) of the electrons was treated by Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional.

  2. Classical Cryptography v/s Quantum Cryptography A Comparative Study

    Directory of Open Access Journals (Sweden)

    Minakshi Bhatt

    2012-01-01

    Full Text Available In this era of information technology, the need for security has attained paramount importance. As most of our sensitive information is stored in computers the need of data security becomes increasingly important. Protecting this information against unauthorized access is therefore a major concern for both operating systems and users alike. Cryptography is one such method of safeguarding sensitive data from being stolen or intercepted by unwanted third parties. Traditional cryptology is certainly clever, but as with all encoding methods in code-breaking history, it's being phased out. Quantum cryptography uses quantum mechanics to guarantee secure communication. It enables two parties to produce a shared random bit string known only to them, which can be used as a key to encrypt and decrypt messages. By harnessing the unpredictable nature of matter at the quantum level, physicists have figured out a way to exchange information on secret keys. Attaching information to the photons spin is the essence of Quantum Cryptology. In brief, the processes of encoding (cryptography and decoding (crypto analysis information or messages (called plaintext into an otherwise meaningless data (cipher text combined are cryptology. And when the keys used for this process are photons, it’s called Quantum Cryptology.

  3. Empirical pseudo-potential studies on electronic structure of semiconducting quantum dots

    Indian Academy of Sciences (India)

    Anjali Kshirsagar; Neelesh Kumbhojkar

    2008-06-01

    Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the empirical pseudo-potential to calculate the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) as a function of shape and size of the quantum dots. Our studies explain the building up of the bulk band structure when the size of the dot is much larger than the bulk Bohr exciton radius. We present our investigations of HOMO–LUMO gap variation with size, for CdSe, ZnSe and GaAs quantum dots. The calculated excitonic energies are sensitive to the shape and size of quantum dots and are in good agreement with experimental HOMO–LUMO gaps for CdSe quantum dots. The agreement improves as experimentally observed lattice contraction is incorporated in pseudo-potential calculations for ZnSe quantum dots. Electronic structure evolution, as the size of quantum dot increases, is presented for CdSe, ZnSe and GaAs quantum dots.

  4. An approximate approach to quantum mechanical study of biomacromolecules

    Science.gov (United States)

    Chen, Xihua

    This thesis summarizes the author's major work in Prof. John Z.H. Zhang's Threoretical Chemistry research group. In Chapter 1, we present a general description of MFCC (molecular fractionation with conjugated caps) method that has been developed in this group to treat biomacromolecules in a divide-and-conquer fashion. Then we give in detail a computational study of MFCC application to peptide/protein that contains disulfide bonds. Continued on the basis of previous MFCC tests, this study provides another numerical support for the accuracy of the MFCC approach to full quantum mechanical calculation of protein/peptide-small molecule interaction. In Chapter 2, we further develop the MFCC scheme for quantum mechanical computation of DNA-ligand interaction energy. We study three oligonuclear acid interaction systems: dinucleotide dCG/water, trinucleotide dCGT/water and a Watson-Crick paired DNA segment dCGT/dGCA. The MFCC interaction energies are found to be in excellent agreement with the corresponding results obtained from the full system ab initio calculations. This study is an exemplification of the application of the general MFCC approach to biomacromolecules. In Chapter 3, firstly, a MFCC-downhill simplex method is proposed to study binding structures of ligands (atoms, ions, or small molecules) in large molecular complex systems. This method employs the MFCC approach to compute the interaction energy-structure relation of the system and implements the downhill simplex algorithm for structural optimization. Secondly, this method is numerically tested on a system of [KCp(18-crown-6)], as a simplest monatomic case study, to optimize the binding position of the potassium cation in a fixed coordination Cp and 18-crown-6 coordinating sphere. The result of the MFCC-downhill simplex optimization shows good agreement with both the crystal structure and with the full-system downhill simplex optimized structure. The effects of the initial structure of the simplex and of the

  5. Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

    CERN Document Server

    Mühlbach, Adrian H; Reiher, Markus

    2015-01-01

    The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to thirty percent as a consequence of a reduced number of SCF iterations.

  6. Quantum chemical studies of trace gas adsorption on ice nanoparticles

    Science.gov (United States)

    Schrems, Otto; Ignatov, Stanislav K.; Gadzhiev, Oleg B.; Masunov, Artem E.

    2013-04-01

    We have investigated the interaction of atmospheric trace gases with crystalline water ice particles of nanoscale size by modern quantum chemical methods. Small ice particles which can be formed in different altitudes play an important role in chemistry and physics of the Earth atmosphere. Knowledge about the uptake and incorporation of atmospheric trace gases in ice particles as well as their interactions with water molecules is very important for the understanding of processes at the air/ice interface. The interaction of the atmospheric trace gases with atmospheric ice nanoparticles is also an important issue for the development of modern physicochemical models. Usually, the interactions between trace gases and small particles considered theoretically apply small-size model complexes or the surface models representing only fragments of the ideal surface. Ice particles consisting of 48, 72, 216 and 270 water molecules with a distorted structure of hexagonal water ice Ih were studied using the new SCC-DFTBA method combining well the advantages of the DFT theory and semiempirical methods of quantum chemistry. The largest clusters correspond to the minimal nanoparticle size which are considered to be crystalline as determined experimentally. The clusters up to (H2O)72 were studied at the B3LYP/6-31++G(d,p) and B3LYP/6-311++G(2d,2p) levels. The larger clusters were studied using DFTBA and DFTB+ methods. Several adsorption complexes for the (H2O)270 water ice cluster were optimized at the RI-BLYP/6-31+G(d) theory level to verify the DFTB+ results. Trace gas molecules were coordinated on different sites of the nanoparticles corresponding to different ice Ih crystal planes: (0001), (10-10), (11-20). As atmospheric trace gases we have chosen CO, CO2, HCO*, HCOH*, HCHO, HCOOH and (HCO)2. which are the possible products and intermediates of the UV photolysis of organic molecules such as HCHCHO adsorbed on the ice surface. The structures of the corresponding coordination

  7. Study on a Possible Darwinian Origin of Quantum Mechanics

    Science.gov (United States)

    Baladrón, C.

    2011-03-01

    A sketchy subquantum theory deeply influenced by Wheeler's ideas (Am. J. Phys. 51:398-404, 1983) and by the de Broglie-Bohm interpretation (Goldstein in Stanford Encyclopedia of Philosophy, 2006) of quantum mechanics is further analyzed. In this theory a fundamental system is defined as a dual entity formed by bare matter and a methodological probabilistic classical Turing machine. The evolution of the system would be determined by three Darwinian informational regulating principles. Some progress in the derivation of the postulates of quantum mechanics from these regulating principles is reported. The entanglement in a bipartite system is preliminarily considered.

  8. [Study of quantum-pharmacological chemical characteristics of quercetin].

    Science.gov (United States)

    Zahorodnyĭ, M I

    2007-01-01

    It was established in the previous studies that quercetin prevented the development and caused faster regression of ulcers, petechia and anabroses in rats, which were induced by diclofenac taking. In the group of patients taking diclofenac together with quercetin, the ulcers and dyspeptic events were less found. The application of quercetin normalizes the function and metabolism of cartilage tissue of rabbits with an experimental osteoarthrosis and in patients with osteoartrosis. Quantum-chemical properties of molecule quercetin were studied using the methods of molecular mechanics MM+ and ab initio 6-31G*, and also semiempirical method. The following indices were investigated: distance between atoms (A), the distribution of electronic density of only external valency electrons, distribution of electrostatic potential; common energy of the exertion of molecule (kkal/mmol); binding energy (kkal/mmol); electron energy (kkal/mmol); energy of nucleus-nucleus interaction (kkal/mmol); formation heat (kkal/mmol); atomic charge (eB); value of the dipole moment of molecule (D); localization and energy of highest occupied orbital (HOMO) and the lowest unoccupied (LUMO) molecular orbital (eB) of quercetin miolecule; the value of absolute rigidity of chemical structure of bioflavonoid. It was shown, that bioflavonoid quercetin belongs to mild reagents, has nucleophilic properties, can react with alkaline, unsaturated and aromatic compounds,. Polar substitutes in the quercetine molecule influence on the distribution of superficial valency electrons and localization of HOMO and LUMO. The energy value of quercetin LUMO enables us to refer quercetine to the reducing agent and it is illustrated by antioxidant properties of this medicine.

  9. Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism

    Science.gov (United States)

    2016-06-09

    AFRL-AFOSR-VA-TR-2016-0204 Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism Jose Rodriguez CALIFORNIA...TITLE AND SUBTITLE Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism 5a.  CONTRACT NUMBER 5b.  GRANT...SUBJECT TERMS quantum magnetism, HTS, superconductivity 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF       ABSTRACT UU 18.  NUMBER        OF

  10. Monte Carlo studies of nuclei and quantum liquid drops

    Energy Technology Data Exchange (ETDEWEB)

    Pandharipande, V.R.; Pieper, S.C.

    1989-01-01

    The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs.

  11. Quantum Mechanics Concept Assessment: Development and Validation Study

    Science.gov (United States)

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

    As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…

  12. Quantum Mechanics Concept Assessment: Development and Validation Study

    Science.gov (United States)

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

    As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…

  13. Quantum theoretical study of hydrogen under high pressure

    CERN Document Server

    Biermann, S

    2001-01-01

    In the first chapter we will review our knowledge of the phase diagram of hydrogen. Chapter 2 is a summary of the standard density functional and molecular dynamics methods and shows how these are combined in the Car-Parrinello method. Here the nuclei are still treated as classical particles obeying Newtonian mechanics. In chapter 3 we drop this approximation. The path integral description of quantum statistics is added on top of the classical Car-Parrinello method and yields a formalism that includes quantum effects due to the finite de Broglie wavelength of the nuclei. Some technical aspects, namely the parallel implementation of the Path Integral Car-Parrinello (PICP) method, are discussed in chapter 4. In chapter 5 we present the results of our PICP calculations and compare them with prior calculations using the classical Car-Parrinello method as described in chapter 2.

  14. Theoretical Study of Solid State Quantum Information Processing

    Science.gov (United States)

    2013-08-28

    Physical Review A, (02 2013): 0. doi: 10.1103/PhysRevA.87.022332 08/28/2013 30.00 Peihao Huang, Xuedong Hu. Spin qubit relaxation in a moving quantum dot, Physical Review B, (08 2013): 0. doi: 10.1103/PhysRevB.88.075301 08/28/2013 29.00 Lukasz Cywinski, Xuedong Hu, S. Das Sarma, Jo-Tzu Hung. Hyperfine interaction induced dephasing of coupled spin qubits in semiconductor double quantum dots, Physical Review B, (08 2013): 0. doi: 10.1103/PhysRevB.88.085314 08/28/2013 28.00 Ting Yu, WenXian Zhang, XueDong Hu,

  15. Microwave study of quantum n-disk scattering

    Science.gov (United States)

    Lu; Viola; Pance; Rose; Sridhar

    2000-04-01

    We describe a wave-mechanical implementation of classically chaotic n-disk scattering based on thin two-dimensional microwave cavities. Two-, three-, and four-disk scatterings are investigated in detail. The experiments, which are able to probe the stationary Green's function of the system, yield both frequencies and widths of the low-lying quantum resonances. The observed spectra are found to be in good agreement with calculations based on semiclassical periodic orbit theory. Wave-vector autocorrelation functions are analyzed for various scattering geometries, the small wave-vector behavior allowing one to extract the escape rate from the quantum repeller. Quantitative agreement is found with the value predicted from classical scattering theory. For intermediate energies, nonuniversal oscillations are detected in the autocorrelation function, reflecting the presence of periodic orbits.

  16. A Study on the basics of Quantum Computing

    CERN Document Server

    Prashant

    2005-01-01

    Quantum theory is one of the most successful theories that have influenced the course of scientific progress during the twentieth century. There are many different ways for expressing laws of science in general and laws of physics in particular. Similar to physical laws of nature, information can also be expressed in different ways. All ways of expressing information use physical system, spoken words are conveyed by air pressure fluctuations: No information without physical representation. The fact that information is insensitive to exactly how it is expressed and can be freely translated from one form to another, makes it an obvious candidate for fundamentally important role in physics, like interaction, energy, momentum and other such abstractors. This is a project report on the general attributes of Quantum Computing and Information Processing from a layman point of view.

  17. Synthesis and quantum chemical studies of metalloorganics for electro-optical studies

    Science.gov (United States)

    Deepthi, S.; Jha, A.; Kumar, Ch. Ravi Shankar

    2017-07-01

    The dynamic nature of molecular materials are functional due to their nonlinear optical properties. Nonlinearity arising due to intermolecular interactions as self assembling phenomena between organic and metallic nanoparticles is of interest. The insight of this phenomena is attributed both by experimental and quantum chemical studies. Vibration studies performed by FTIR reveal intermolecular bonding forming metalloorganic POMZ with PAA and zinc oxide. These wave numbers were in agreement with theoretical studies performed by Gaussian 03v software package with B3LYP/6-31G basis set. Nonlinear optical properties such as energy difference, dipole moment, electronegativity, electrophylicity index and polarizability were attributed for electrical and optical properties of the material.

  18. Quantum theory and experimental study of laser polarization

    Energy Technology Data Exchange (ETDEWEB)

    Guo Siji; Gao Zhihui; Mao Huajin

    1987-02-01

    The full quantum theory of laser polarization is presented in this paper. The polarization properties of multimode laser beam in anisotropic cavity are analysed. Basic equations, calculation curve and polarization configurations of describing the inter-angle of mode polarization directions in 6328 A He-Ne laser vs. anisotropy are given. The effects of the phase anisotropy on mode polarization by stress is investigated. The experimental result and theory analysis is coincident.

  19. Design, synthesis and study of coordination complexes for quantum computing

    OpenAIRE

    Aguilà Avilés, David

    2013-01-01

    This thesis presents different strategies for the design of molecular complexes with the requirements to be used as two-qubit quantum gates. The approaches followed towards the preparation of potential qubit systems have been carried out focusing on the synthesis of ligands with β-diketone coordination units, which are very versatile for the design of metallocluster assemblies. One of the main advantages of using this kind of ligands is that they can be easily prepared through simple Claisen ...

  20. Study of a Quantum Framework for Search Based Software Engineering

    Science.gov (United States)

    Wu, Nan; Song, Fangmin; Li, Xiangdong

    2013-06-01

    The Search Based Software Engineering (SBSE) is widely used in the software engineering to identify optimal solutions. The traditional methods and algorithms used in SBSE are criticized due to their high costs. In this paper, we propose a rapid modified-Grover quantum searching method for SBSE, and theoretically this method can be applied to any search-space structure and any type of searching problems.

  1. [Study of PbSe quantum dots for use in luminescence solar concentrators].

    Science.gov (United States)

    Hu, Wen-Jia; Zhang, Yu; Jian, Xu; Wang, Jing-Kang

    2013-02-01

    With the study of the characteristic of luminescence solar concentrator, a simple and practicable Monte Carlo simulation system was invented based on ray tracing method. PbSe quantum dots were successfully introduced into this system, and the optical parameter and quantum dots concentration were simulated and optimized. The cost per unit of the solar cell base on luminescence solar concentrator was investigated, and it was found that the cost of traditional solar cells can be reduced by 49.2%.

  2. Quantum wavepacket study of electron detachment from ? by electron impact

    Science.gov (United States)

    Kazansky, A. K.; Taulbjerg, K.

    1996-10-01

    Electron detachment from negative hydrogen ions by low-energy electron impact is considered as an especially simple example to test the validity of a sequence of approximations that allow quantum wavepacket computations to be implemented with desktop facilities. In the present approach, the motion of the electron initially localized in the loosely bound ion state is treated quantum mechanically while the incident electron is assumed to move along a classical trajectory. In addition, the initial azimuthal symmetry is assumed to be conserved during the collision in the co-rotating frame such that the quantum motion is restricted to two degrees of freedom. The wave-dynamical approach is used directly to determine the electron detachment cross section. It also provides a valuable means to clarify physical aspects of the considered process. As examples, we show that the effective detachment rate is strongly affected by projectile-induced polarization effects and that non-adiabatic features are important for a complete account of the electron detachment process. The results of the wave-dynamic calculations are in excellent agreement with recent experimental data.

  3. A quantum molecular dynamics study of aqueous solvation dynamics

    Science.gov (United States)

    Videla, Pablo E.; Rossky, Peter J.; Laria, D.

    2013-10-01

    Ring polymer molecular dynamics experiments have been carried out to examine effects derived from nuclear quantum fluctuations at ambient conditions on equilibrium and non-equilibrium dynamical characteristics of charge solvation by a popular simple, rigid, water model, SPC/E, and for a more recent, and flexible, q-TIP4P/F model, to examine the generality of conclusions. In particular, we have recorded the relaxation of the solvent energy gap following instantaneous, ±e charge jumps in an initially uncharged Lennard-Jones-like solute. In both charge cases, quantum effects are reflected in sharper decays at the initial stages of the relaxation, which produce up to a ˜20% reduction in the characteristic timescales describing the solvation processes. For anionic solvation, the magnitude of polarization fluctuations controlling the extent of the water proton localization in the first solvation shell is somewhat more marked than for cations, bringing the quantum solvation process closer to the classical case. Effects on the solvation response from the explicit incorporation of flexibility in the water Hamiltonian are also examined. Predictions from linear response theories for the overall relaxation profile and for the corresponding characteristic timescales are reasonably accurate for the solvation of cations, whereas we find that they are much less satisfactory for the anionic case.

  4. III-V tri-gate quantum well MOSFET: Quantum ballistic simulation study for 10 nm technology and beyond

    Science.gov (United States)

    Datta, Kanak; Khosru, Quazi D. M.

    2016-04-01

    In this work, quantum ballistic simulation study of a III-V tri-gate MOSFET has been presented. At the same time, effects of device parameter variation on ballistic, subthreshold and short channel performance is observed and presented. The ballistic simulation result has also been used to observe the electrostatic performance and Capacitance-Voltage characteristics of the device. With constant urge to keep in pace with Moore's law as well as aggressive scaling and device operation reaching near ballistic limit, a full quantum transport study at 10 nm gate length is necessary. Our simulation reveals an increase in device drain current with increasing channel cross-section. However short channel performance and subthreshold performance get degraded with channel cross-section increment. Increasing device cross-section lowers threshold voltage of the device. The effect of gate oxide thickness on ballistic device performance is also observed. Increase in top gate oxide thickness affects device performance only upto a certain value. The thickness of the top gate oxide however shows no apparent effect on device threshold voltage. The ballistic simulation study has been further used to extract ballistic injection velocity of the carrier and ballistic carrier mobility in the channel. The effect of device dimension and gate oxide thickness on ballistic velocity and effective carrier mobility is also presented.

  5. Model based on a quantum algorithm to study the evolution of an epidemics.

    Science.gov (United States)

    León, A; Pozo, J

    2007-03-01

    A model based on a quantum algorithm is used to study the spread of HIV virus and to predict infection rates on individuals who are not aware of their particular condition. The model makes an analogy between quantum systems and individuals who are infected by the disease. Individuals are represented by two-level quantum systems (quantum "bit"), and the interactions among individuals who cause the infection are represented by unitary transformations. The population is divided into categories according to their behaviour, and the interactions among those individuals in the same category and those in different categories are simulated. The objective is to obtain statistical data on the number of infected individuals depending on the time for every category and for the entire population. Besides, we analyse the impact of the evolution of the disease on individuals who have not knowledge of their specific sanitary condition.

  6. Electrochemical Study and Applications of Selective Electrodeposition of Silver on Quantum Dots.

    Science.gov (United States)

    Martín-Yerga, Daniel; Rama, Estefanía Costa; Costa-García, Agustín

    2016-04-05

    In this work, selective electrodeposition of silver on quantum dots is described. The particular characteristics of the nanostructured silver thus obtained are studied by electrochemical and microscopic techniques. On one hand, quantum dots were found to catalyze the silver electrodeposition, and on the other hand, a strong adsorption between electrodeposited silver and quantum dots was observed, indicated by two silver stripping processes. Nucleation of silver nanoparticles followed different mechanisms depending on the surface (carbon or quantum dots). Voltammetric and confocal microscopy studies showed the great influence of electrodeposition time on surface coating, and high-resolution transmission electron microscopy (HRTEM) imaging confirmed the initial formation of Janus-like Ag@QD nanoparticles in this process. By use of moderate electrodeposition conditions such as 50 μM silver, -0.1 V, and 60 s, the silver was deposited only on quantum dots, allowing the generation of localized nanostructured electrode surfaces. This methodology can also be employed for sensing applications, showing a promising ultrasensitive electrochemical method for quantum dot detection.

  7. Fluorescence Emission Study of Cdse/ZnS Quantum Dot and Au Nanoparticles Composite for Application in Quantum Dot Solar Concentrators

    OpenAIRE

    Chandra, Subhash; Doran, John; Kennedy, Manus; McCormack, S.; Chatten, A

    2011-01-01

    Fluorescence of core shell (CdSe/ZnS) quantum dots (QDs) and Au nanoparticles (NPs) composite has been studied for application in quantum dot solar concentrators (QDSC). We conclude two points from the particular QD/Au NP composite studied. One; for the particular Au NPs concentration, the relative fluorescence emission enhancement increases with decreasing QD concentration. Second; the enhancement is more pronounced for the Au nanoparticles whose surface plasmon resonance wavelength overlaps...

  8. Thermoelectric study of dissipative quantum-dot heat engines

    Science.gov (United States)

    De, Bitan; Muralidharan, Bhaskaran

    2016-10-01

    This paper examines the thermoelectric response of a dissipative quantum-dot heat engine based on the Anderson-Holstein model in two relevant operating limits, (i) when the dot phonon modes are out of equilibrium, and (ii) when the dot phonon modes are strongly coupled to a heat bath. In the first case, a detailed analysis of the physics related to the interplay between the quantum-dot level quantization, the on-site Coulomb interaction, and the electron-phonon coupling on the thermoelectric performance reveals that an n -type heat engine performs better than a p -type heat engine. In the second case, with the aid of the dot temperature estimated by incorporating a thermometer bath, it is shown that the dot temperature deviates from the bath temperature as electron-phonon interaction in the dot becomes stronger. Consequently, it is demonstrated that the dot temperature controls the direction of phonon heat currents, thereby influencing the thermoelectric performance. Finally, the conditions on the maximum efficiency with varying phonon couplings between the dot and all the other macroscopic bodies are analyzed in order to reveal the nature of the optimum junction.

  9. Study of nonlinear waves in astrophysical quantum plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Hossen, M.R.; Mamun, A.A., E-mail: rasel.plasma@gmail.com [Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh)

    2015-10-01

    The nonlinear propagation of the electron acoustic solitary waves (EASWs) in an unmagnetized, collisionless degenerate quantum plasma system has been investigated theoretically. Our considered model consisting of two distinct groups of electrons (one of inertial non-relativistic cold electrons and other of inertialess ultrarelativistic hot electrons) and positively charged static ions. The Korteweg-de Vries (K-dV) equation has been derived by employing the reductive perturbation method and numerically examined to identify the basic features (speed, amplitude, width, etc.) of EASWs. It is shown that only rarefactive solitary waves can propagate in such a quantum plasma system. It is found that the effect of degenerate pressure and number density of hot and cold electron fluids, and positively charged static ions, significantly modify the basic features of EASWs. It is also noted that the inertial cold electron fluid is the source of dispersion for EA waves and is responsible for the formation of solitary structures. The applications of this investigation in astrophysical compact objects (viz. non-rotating white dwarfs, neutron stars, etc.) are briefly discussed. (author)

  10. Quantum measurement

    CERN Document Server

    Busch, Paul; Pellonpää, Juha-Pekka; Ylinen, Kari

    2016-01-01

    This is a book about the Hilbert space formulation of quantum mechanics and its measurement theory. It contains a synopsis of what became of the Mathematical Foundations of Quantum Mechanics since von Neumann’s classic treatise with this title. Fundamental non-classical features of quantum mechanics—indeterminacy and incompatibility of observables, unavoidable measurement disturbance, entanglement, nonlocality—are explicated and analysed using the tools of operational quantum theory. The book is divided into four parts: 1. Mathematics provides a systematic exposition of the Hilbert space and operator theoretic tools and relevant measure and integration theory leading to the Naimark and Stinespring dilation theorems; 2. Elements develops the basic concepts of quantum mechanics and measurement theory with a focus on the notion of approximate joint measurability; 3. Realisations offers in-depth studies of the fundamental observables of quantum mechanics and some of their measurement implementations; and 4....

  11. Quantum Theory

    CERN Document Server

    Manning, Phillip

    2011-01-01

    The study of quantum theory allowed twentieth-century scientists to examine the world in a new way, one that was filled with uncertainties and probabilities. Further study also led to the development of lasers, the atomic bomb, and the computer. This exciting new book clearly explains quantum theory and its everyday uses in our world.

  12. Expected number of quantum channels in quantum networks

    Science.gov (United States)

    Chen, Xi; Wang, He-Ming; Ji, Dan-Tong; Mu, Liang-Zhu; Fan, Heng

    2015-07-01

    Quantum communication between nodes in quantum networks plays an important role in quantum information processing. Here, we proposed the use of the expected number of quantum channels as a measure of the efficiency of quantum communication for quantum networks. This measure quantified the amount of quantum information that can be teleported between nodes in a quantum network, which differs from classical case in that the quantum channels will be consumed if teleportation is performed. We further demonstrated that the expected number of quantum channels represents local correlations depicted by effective circles. Significantly, capacity of quantum communication of quantum networks quantified by ENQC is independent of distance for the communicating nodes, if the effective circles of communication nodes are not overlapped. The expected number of quantum channels can be enhanced through transformations of the lattice configurations of quantum networks via entanglement swapping. Our results can shed lights on the study of quantum communication in quantum networks.

  13. Experimental considerations for quantum-entanglement studies with relativistic fermions

    Energy Technology Data Exchange (ETDEWEB)

    Schlemme, Steffen; Peck, Marius; Enders, Joachim [TU Darmstadt (Germany); Bodek, Kazimierz; Rozpedzik, Dagmara; Zejma, Jacek [Jagiellonian University, Cracow (Poland); Caban, Pawel; Rembielinski, Jakub [University of Lodz, Lodz (Poland); Ciborowski, Jacek; Dragowski, Michal; Wlodarczyk, Marta [Warsaw University, Warsaw (Poland); Kozela, Adam [Institute of Nuclear Physics, PAS, Cracow (Poland)

    2015-07-01

    The QUEST (Quantum entanglement of Ultra-relativistic Electrons in Singlet and Triplet states) project is aimed at the determination of the electron spin correlation function at relativistic energies. Electron pairs are created through Moeller scattering, and polarization observables are planned to be measured in Mott scattering. The predicted spin correlation function is energy dependent with values of several per cent at energies of 10-20 MeV. The results of a first test experiment at the S-DALINAC were not sensitive enough to detect entangled and Mott-scattered electron pairs at the expected energies. Further steps are either to improve the former setup or design a new polarimeter for lower energies to improve statistics due to the higher scattering cross sections. This contribution presents general considerations, test results, and an outlook.

  14. A Quantum Chemistry Study on Structural Properties of Petroleum Resin

    Institute of Scientific and Technical Information of China (English)

    Wang Daxi; Pan Yueqiu; Zhang Hongye

    2007-01-01

    The geometries of resins with single-layer (SG), double-layer (DG) and triple-layer (TG) were calculated with the quantum chemistry method. The geometries and net charges of atoms were obtained. The calculated average distances between layers were 0.5348 nm and 0.5051 nm and the action energies were -9.6355 kJ/mol and -32.2803 kJ/mol for resins DG and TG, respectively. Higher electronegative polar atoms can easily form hydrogen bonds with hydrogen atoms of other resin molecules, resulting in resin aggregates. The minimum cross-sectional diameters of resin molecules are too large to enter the pores of zeolite, so they are likely to crack on the surface of zeolite.

  15. Quantum Physics Principles and Communication in the Acute Healthcare Setting: A Pilot Study.

    Science.gov (United States)

    Helgeson, Heidi L; Peyerl, Colleen Kraft; Solheim-Witt, Marit

    This pilot study explores whether clinician awareness of quantum physics principles could facilitate open communication between patients and providers. In the spirit of action research, this study was conceptualized with a holistic view of human health, using a mixed method design of grounded theory as an emergent method. Instrumentation includes surveys and a focus group discussion with twelve registered nurses working in an acute care hospital setting. Findings document that the preliminary core phenomenon, energy as information, influences communication in the healthcare environment. Key emergent themes include awareness, language, validation, open communication, strategies, coherence, incoherence and power. Research participants indicate that quantum physics principles provide a language and conceptual framework for improving their awareness of communication and interactions in the healthcare environment. Implications of this pilot study support the feasibility of future research and education on awareness of quantum physics principles in other clinical settings. Copyright © 2016 Elsevier Inc. All rights reserved.

  16. Converting Coherence to Quantum Correlations.

    Science.gov (United States)

    Ma, Jiajun; Yadin, Benjamin; Girolami, Davide; Vedral, Vlatko; Gu, Mile

    2016-04-22

    Recent results in quantum information theory characterize quantum coherence in the context of resource theories. Here, we study the relation between quantum coherence and quantum discord, a kind of quantum correlation which appears even in nonentangled states. We prove that the creation of quantum discord with multipartite incoherent operations is bounded by the amount of quantum coherence consumed in its subsystems during the process. We show how the interplay between quantum coherence consumption and creation of quantum discord works in the preparation of multipartite quantum correlated states and in the model of deterministic quantum computation with one qubit.

  17. Toward the in vivo study of captopril-conjugated quantum dots

    Science.gov (United States)

    Manabe, Noriyoshi; Hoshino, Akiyoshi; Liang, Yi-qiang; Goto, Tomomasa; Kato, Norihiro; Yamamoto, Kenji

    2005-04-01

    Photo-luminescent semiconductor quantum dots are nanometer-size probes that have the potential to be applied to the fields of the bio-imaging and the study of the cell mobility inside the body. At the same time, on the other hand, quantum dots are expected to carry some kind of molecules to the local organ inside of the animal body, which leads to the expectation that they can be used as a medicine-carrier. For this purpose, we conjugate (2S)-1-[(2s)-2-Methyl-3-sulfanylpropionyl]pyrrolidine-2-carboxylic acid (cap) with the quantum dot. Cap has the effect as an anti-hypertension drug, which inhibits angiotensin 1 converting enzyme. We conjugated the quantum dot with cap by the exchange reaction avoiding the regions which holds medicinal effect. Quantum dot conjugated with cap (QD-cap) were 3-times brighter than thioglycerol-coated quantum dots (QD-OH). The particle size of cap was 1.1nm and that of QD-cap was 12nm. QD-cap was permeated into the HeLa cells, while QD-MUA were taken into the HeLa cells by endocytosis. In addition, no apoptosis was detected against the cells that permeated QD-cap, because there was no damage to DNA. These results indicated that QD-conjugated medicines (QD-medicine) could be safe in the experiment on the level of the cell. More over, when QD-cap was intravenously injected into Stroke-prone Spontaneously Hypertensive Rats (SHRSP), they reduced blood pressure at systole. Therefore, the anti-hypertension effect of cap remained after conjugated with the quantum dot. These results suggested that QD-medicine were effective on the animal level.

  18. Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

    Science.gov (United States)

    Liu, Cheng-Wei

    Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the

  19. A spin-density-functional study of quantum dots and rings

    CERN Document Server

    Lin, J C

    2002-01-01

    We present a spin-density-functional theoretical (SDFT) study of the electronic states in GaAs quantum dots embedded in AlGaAs substrates. The SDFT allows for a systematic study of the joint effects of confinement, Coulomb interactions and spin for realistic systems. We model the system as electrons confined in a finite cylindrical dot. The screening due to the gate electrodes is also taken into account. The method predicts the electron addition energy spectra that are in agreement with experiments. We also apply the SDFT to GaAs quantum rings and find that they too show shell structures in the additional energy spectra.

  20. Detailed study of dissipative quantum dynamics of K-2 attached to helium nanodroplets

    CERN Document Server

    Schlesinger, Martin

    2011-01-01

    We thoroughly investigate vibrational quantum dynamics of dimers attached to He droplets motivated by recent measurements with K-2 [1]. For those femtosecond pump-probe experiments, crucial observed features are not reproduced by gas phase calculations but agreement is found using a description based on dissipative quantum dynamics, as briefly shown in [2]. Here we present a detailed study of the influence of possible effects induced by the droplet. The helium droplet causes electronic decoherence, shifts of potential surfaces, and relaxation of wave packets in attached dimers. Moreover, a realistic description of (stochastic) desorption of dimers off the droplet needs to be taken into account. Step by step we include and study the importance of these effects in our full quantum calculation. This allows us to reproduce and explain all major experimental findings. We find that desorption is fast and occurs already within 2-10 ps after electronic excitation. A further finding is that slow vibrational motion in ...

  1. Quantum Gravitodynamics

    CERN Document Server

    Sastry, R R

    1999-01-01

    The infinite dimensional generalization of the quantum mechanics of extended objects, namely, the quantum field theory of extended objects is employed to address the hitherto nonrenormalizable gravitational interaction following which the cosmological constant problem is addressed. The response of an electron to a weak gravitational field (linear approximation) is studied and the order $\\alpha$ correction to the magnetic gravitational moment is computed.

  2. Variational study of the quantum phase transition in the bilayer Heisenberg model with bosonic RVB wavefunction.

    Science.gov (United States)

    Liao, Haijun; Li, Tao

    2011-11-30

    We study the ground state phase diagram of the bilayer Heisenberg model on a square lattice with a bosonic resonating valence bond (RVB) wavefunction. The wavefunction has the form of a Gutzwiller projected Schwinger boson mean-field ground state and involves two variational parameters. We find the wavefunction provides an accurate description of the system on both sides of the quantum phase transition. In particular, through the analysis of the spin structure factor, ground state fidelity susceptibility and the Binder moment ratio Q(2), a continuous transition from the antiferromagnetic ordered state to the quantum disordered state is found at the critical coupling of α(c) = J(⊥)/J(∥) ≈ 2.62, in good agreement with the result of quantum Monte Carlo simulation. The critical exponent estimated from the finite size scaling analysis (1/ν ≈ 1.4) is consistent with that of the classical 3D Heisenberg universality class.

  3. A Numerical Study of the Performance of a Quantum Adiabatic Evolution Algorithm for Satisfiability

    CERN Document Server

    Farhi, E; Gutmann, S; Farhi, Edward; Goldstone, Jeffrey; Gutmann, Sam

    2000-01-01

    Quantum computation by adiabatic evolution, as described in quant-ph/0001106, will solve satisfiability problems if the running time is long enough. In certain special cases (that are classically easy) we know that the quantum algorithm requires a running time that grows as a polynomial in the number of bits. In this paper we present numerical results on randomly generated instances of an NP-complete problem and of a problem that can be solved classically in polynomial time. We simulate a quantum computer (of up to 16 qubits) by integrating the Schrodinger equation on a conventional computer. For both problems considered, for the set of instances studied, the required running time appears to grow slowly as a function of the number of bits.

  4. Molecular Beam Epitaxial Growth of Heterostructures to Study Quantum Interference Phenomena

    Science.gov (United States)

    1990-01-01

    MBE growth and regrowth of heterostructures for quantum interference transistors and a detailed study of the physical mechanisms and the limitations imposed by them in such devices. We have investigated in detail the suitability of the MBE regrowth process for such applications. Very encouraging progress has been made. The performance characteristics of dual-channel quantum interference devices grown in our laboratory and defined by e-beam lithography have been measured and reported. From this work it is clear that to achieve enhanced performance and to demonstrate a large

  5. Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)

    Science.gov (United States)

    Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

    Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.

  6. Quantum chemical study on the corrosion inhibition property of some heterocyclic azole derivatives

    Directory of Open Access Journals (Sweden)

    N. Anusuya

    2015-09-01

    Full Text Available Quantum chemical calculations based on density functional theory (DFT method were performed on heterocyclic azole derivatives as corrosion inhibitors for mild steel in acid media to investigate the relationship between molecular structure of the inhibitors and the corresponding inhibition efficiencies (%. Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. Results obtained in this study indicate thatin acidic media, both the protonated and non-protonated forms of the azoles represent the better actual experimental situation.

  7. Spectrum of the Wilson Dirac operator at finite lattice spacings

    DEFF Research Database (Denmark)

    Akemann, G.; Damgaard, Poul Henrik; Splittorff, Kim;

    2011-01-01

    We consider the effect of discretization errors on the microscopic spectrum of the Wilson Dirac operator using both chiral Perturbation Theory and chiral Random Matrix Theory. A graded chiral Lagrangian is used to evaluate the microscopic spectral density of the Hermitian Wilson Dirac operator...... as well as the distribution of the chirality over the real eigenvalues of the Wilson Dirac operator. It is shown that a chiral Random Matrix Theory for the Wilson Dirac operator reproduces the leading zero-momentum terms of Wilson chiral Perturbation Theory. All results are obtained for fixed index...... of the Wilson Dirac operator. The low-energy constants of Wilson chiral Perturbation theory are shown to be constrained by the Hermiticity properties of the Wilson Dirac operator....

  8. MTF study of planar small pixel pitch quantum IR detectors

    Science.gov (United States)

    Gravrand, O.; Baier, N.; Ferron, A.; Rochette, F.; Berthoz, J.; Rubaldo, L.; Cluzel, R.

    2014-06-01

    The actual trend in quantum IR detector development is the design of very small pixel pitch large arrays. From previously 30μm pitch, the standard pixel pitch is today 15μm and is expected to decrease to 12μm in the next few years. Furthermore, focal plane arrays (FPA) with pixel pitch as small as small as 10μm has been demonstrated. Such ultra-small pixel pitches are very small compared to the typical length ruling the electrical characteristics of the absorbing materials, namely the minority carrier diffusion length. As an example for low doped N type HgCdTe or InSb material, this diffusion length is of the order of 30 to 50μm, i.e. 3 to 5 times the targeted pixel pitches. This has strong consequences on the modulation transfer function (MTF) for planar structures, where the lateral extension of the photodiode is limited by diffusion. For such aspect ratios, the self-confinement of neighboring diodes may not be efficient enough to maintain optimal MTF. Therefore, this issue has to be addressed in order to take full benefits of the pixel pitch reduction in terms of image resolution. This paper aims at investigating the MTF evolution of HgCdTe and InSb FPAs decreasing the pixel pitch below 15μm. Both experimental measurements and finite element simulations are used to discuss this issue. Different scenarii will be compared, namely deep mesa etch between pixels, internal drift, surface recombination, thin absorbing layers.

  9. Numerical simulation of trapped dipolar quantum gases: Collapse studies and vortex dynamics

    KAUST Repository

    Sparber, Christof

    2010-01-01

    We numerically study the three dimensional Gross-Pitaevskii equation for dipolar quantum gases using a time-splitting algorithm. We are mainly concerned with numerical investigations of the possible blow-up of solutions, i.e. collapse of the condensate, and the dynamics of vortices. © American Institute of Mathematical Sciences.

  10. Local anharmonic vibrations strong correlations and superconductivity : a quantum simulation study

    NARCIS (Netherlands)

    Frick, M.; Linden, W. von der; Morgenstern, I.; Raedt, H. de

    1990-01-01

    We investigate the importance of local anharmonic vibrations of the bridging oxygen in the copper oxide high-Tc materials in the context of superconductivity. For the numerical simulation we employ the projector quantum Monte Carlo method to study the ground state properties of the coupled electron-

  11. Synchrotron Studies of Quantum Emergence in Non-Low Dimensional Materials Final Report

    Energy Technology Data Exchange (ETDEWEB)

    James W. Allen

    2011-08-26

    This document is the final report of research performed under U.S. DOE Award Number DE-FG02-07ER46379, entitled Synchrotron Studies of Quantum Emergence in Non-Low Dimensional Materials. It covers the full period of the award, from June 1, 2007 through May 31, 2011.

  12. Cavity quantum electrodynamics studies with site-controlled InGaAs quantum dots integrated into high quality microcavities

    DEFF Research Database (Denmark)

    Reitzenstein, S.; Schneider, C.; Albert, F.

    2011-01-01

    , e.g., the large scale fabrication of quantum light sources. As a result, large efforts focus on the growth and the device integration of site-controlled QDs. We present the growth of low density arrays of site-controlled In(Ga)As QDs where shallow etched nanoholes act as nucleation sites......Semiconductor quantum dots (QDs) are fascinating nanoscopic structures for photonics and future quantum information technology. However, the random position of self-organized QDs inhibits a deterministic coupling in devices relying on cavity quantum electrodynamics (cQED) effects which complicates....... The nanoholes are located relative to cross markers which allows for a precise spatial alignment of the site-controlled QDs (SCQDs) and the photonic modes of high quality microcavites with an accuracy better than 50 nm. We also address the optical quality of the SCQDs in terms of the single SCQD emission mode...

  13. Quantum information theory

    CERN Document Server

    Nielsen, M A

    1998-01-01

    Quantum information theory is the study of the achievable limits of information processing within quantum mechanics. Many different types of information can be accommodated within quantum mechanics, including classical information, coherent quantum information, and entanglement. Exploring the rich variety of capabilities allowed by these types of information is the subject of quantum information theory, and of this Dissertation. In particular, I demonstrate several novel limits to the information processing ability of quantum mechanics. Results of especial interest include: the demonstration of limitations to the class of measurements which may be performed in quantum mechanics; a capacity theorem giving achievable limits to the transmission of classical information through a two-way noiseless quantum channel; resource bounds on distributed quantum computation; a new proof of the quantum noiseless channel coding theorem; an information-theoretic characterization of the conditions under which quantum error-cor...

  14. Quantum Cat's Dilemma

    CERN Document Server

    Makowski, M; Makowski, Marcin; Piotrowski, Edward W.

    2005-01-01

    We study a quantum version of the sequential game illustrating problems connected with making rational decisions. We compare the results that the two models (quantum and classical) yield. In the quantum model intransitivity gains importance significantly. We argue that the quantum model describes our spontaneously shown preferences more precisely than the classical model, as these preferences are often intransitive.

  15. An integrated study on antimicrobial activity and ecotoxicity of quantum dots and quantum dots coated with the antimicrobial peptide indolicidin.

    Science.gov (United States)

    Galdiero, Emilia; Siciliano, Antonietta; Maselli, Valeria; Gesuele, Renato; Guida, Marco; Fulgione, Domenico; Galdiero, Stefania; Lombardi, Lucia; Falanga, Annarita

    This study attempts to evaluate the antimicrobial activity and the ecotoxicity of quantum dots (QDs) alone and coated with indolicidin. To meet this objective, we tested the level of antimicrobial activity on Gram-positive and Gram-negative bacteria, and we designed an ecotoxicological battery of test systems and indicators able to detect different effects using a variety of end points. The antibacterial activity was analyzed against Staphylococcus aureus (ATCC 6538), Pseudomonas aeruginosa (ATCC 1025), Escherichia coli (ATCC 11229), and Klebsiella pneumoniae (ATCC 10031), and the results showed an improved germicidal action of QDs-Ind. Toxicity studies on Daphnia magna indicated a decrease in toxicity for QDs-Ind compared to QDs alone, lack of bioluminescence inhibition on Vibrio fisheri, and no mutations in Salmonella typhimurium TA 100. The comet assay and oxidative stress experiments performed on D. magna showed a genotoxic and an oxidative damage with a dose-response trend. Indolicidin retained its activity when bound to QDs. We observed an enhanced activity for QDs-Ind. The presence of indolicidin on the surface of QDs was able to decrease its QDs toxicity.

  16. An integrated study on antimicrobial activity and ecotoxicity of quantum dots and quantum dots coated with the antimicrobial peptide indolicidin

    Science.gov (United States)

    Galdiero, Emilia; Siciliano, Antonietta; Maselli, Valeria; Gesuele, Renato; Guida, Marco; Fulgione, Domenico; Galdiero, Stefania; Lombardi, Lucia; Falanga, Annarita

    2016-01-01

    This study attempts to evaluate the antimicrobial activity and the ecotoxicity of quantum dots (QDs) alone and coated with indolicidin. To meet this objective, we tested the level of antimicrobial activity on Gram-positive and Gram-negative bacteria, and we designed an ecotoxicological battery of test systems and indicators able to detect different effects using a variety of end points. The antibacterial activity was analyzed against Staphylococcus aureus (ATCC 6538), Pseudomonas aeruginosa (ATCC 1025), Escherichia coli (ATCC 11229), and Klebsiella pneumoniae (ATCC 10031), and the results showed an improved germicidal action of QDs-Ind. Toxicity studies on Daphnia magna indicated a decrease in toxicity for QDs-Ind compared to QDs alone, lack of bioluminescence inhibition on Vibrio fisheri, and no mutations in Salmonella typhimurium TA 100. The comet assay and oxidative stress experiments performed on D. magna showed a genotoxic and an oxidative damage with a dose–response trend. Indolicidin retained its activity when bound to QDs. We observed an enhanced activity for QDs-Ind. The presence of indolicidin on the surface of QDs was able to decrease its QDs toxicity. PMID:27616887

  17. Theoretical study of quantum capacitance and associated delay in armchair-edge graphene nanoribbons

    Science.gov (United States)

    Hassan, Asif; Hossain, Md. Faruque; Rana, Md. Sohel; Kouzani, Abbas Z.

    2015-09-01

    This work presents a comprehensive investigation of the quantum capacitance and the associated effects on the carrier transit delay in armchair-edge graphene nanoribbons (A-GNRs) based on semi-analytical method. We emphasize on the realistic analysis of bandgap with taking edge effects into account by means of modified tight binding (TB) model. The results show that the edge effects have significant influence in defining the bandgap which is a necessary input in the accurate analyses of capacitance. The quantum capacitance is discussed in both nondegenerate (low gate voltage) and degenerate (high gate voltage) regimes. We observe that the classical capacitance limits the total gate (external) capacitance in the degenerate regime, whereas, quantum capacitance limits the external gate capacitance in the nondegenerate regime. The influence of gate capacitances on the gate delay is studied extensively to demonstrate the optimization of switching time. Moreover, the high-field behavior of a GNR is studied in the degenerate and nondegenerate regimes. We find that a smaller intrinsic capacitance appears in the channel due to high velocity carrier, which limits the quantum capacitance and thus limit the gate delay. Such detail analysis of GNRs considering a realistic model would be useful for the optimized design of GNR-based nanoelectronic devices.

  18. Theoretical Study of One-Intermediate Band Quantum Dot Solar Cell

    Directory of Open Access Journals (Sweden)

    Abou El-Maaty Aly

    2014-01-01

    Full Text Available The intermediate bands (IBs between the valence and conduction bands play an important role in solar cells. Because the smaller energy photons than the bandgap energy can be used to promote charge carriers transfer to the conduction band and thereby the total output current increases while maintaining a large open circuit voltage. In this paper, the influence of the new band on the power conversion efficiency for the structure of the quantum dots intermediate band solar cell (QDIBSC is theoretically investigated and studied. The time-independent Schrödinger equation is used to determine the optimum width and location of the intermediate band. Accordingly, achievement of maximum efficiency by changing the width of quantum dots and barrier distances is studied. Theoretical determination of the power conversion efficiency under the two different ranges of QD width is presented. From the obtained results, the maximum power conversion efficiency is about 70.42% for simple cubic quantum dot crystal under full concentration light. It is strongly dependent on the width of quantum dots and barrier distances.

  19. Quantum-trajectory Monte Carlo method for study of electron-crystal interaction in STEM.

    Science.gov (United States)

    Ruan, Z; Zeng, R G; Ming, Y; Zhang, M; Da, B; Mao, S F; Ding, Z J

    2015-07-21

    In this paper, a novel quantum-trajectory Monte Carlo simulation method is developed to study electron beam interaction with a crystalline solid for application to electron microscopy and spectroscopy. The method combines the Bohmian quantum trajectory method, which treats electron elastic scattering and diffraction in a crystal, with a Monte Carlo sampling of electron inelastic scattering events along quantum trajectory paths. We study in this work the electron scattering and secondary electron generation process in crystals for a focused incident electron beam, leading to understanding of the imaging mechanism behind the atomic resolution secondary electron image that has been recently achieved in experiment with a scanning transmission electron microscope. According to this method, the Bohmian quantum trajectories have been calculated at first through a wave function obtained via a numerical solution of the time-dependent Schrödinger equation with a multislice method. The impact parameter-dependent inner-shell excitation cross section then enables the Monte Carlo sampling of ionization events produced by incident electron trajectories travelling along atom columns for excitation of high energy knock-on secondary electrons. Following cascade production, transportation and emission processes of true secondary electrons of very low energies are traced by a conventional Monte Carlo simulation method to present image signals. Comparison of the simulated image for a Si(110) crystal with the experimental image indicates that the dominant mechanism of atomic resolution of secondary electron image is the inner-shell ionization events generated by a high-energy electron beam.

  20. Cohering power of quantum operations

    Energy Technology Data Exchange (ETDEWEB)

    Bu, Kaifeng, E-mail: bkf@zju.edu.cn [School of Mathematical Sciences, Zhejiang University, Hangzhou 310027 (China); Kumar, Asutosh, E-mail: asukumar@hri.res.in [Harish-Chandra Research Institute, Chhatnag Road, Jhunsi, Allahabad 211019 (India); Homi Bhabha National Institute, Anushaktinagar, Mumbai 400094 (India); Zhang, Lin, E-mail: linyz@zju.edu.cn [Institute of Mathematics, Hangzhou Dianzi University, Hangzhou 310018 (China); Wu, Junde, E-mail: wjd@zju.edu.cn [School of Mathematical Sciences, Zhejiang University, Hangzhou 310027 (China)

    2017-05-18

    Highlights: • Quantum coherence. • Cohering power: production of quantum coherence by quantum operations. • Study of cohering power and generalized cohering power, and their comparison for differentmeasures of quantum coherence. • Operational interpretation of cohering power. • Bound on cohering power of a generic quantum operation. - Abstract: Quantum coherence and entanglement, which play a crucial role in quantum information processing tasks, are usually fragile under decoherence. Therefore, the production of quantum coherence by quantum operations is important to preserve quantum correlations including entanglement. In this paper, we study cohering power–the ability of quantum operations to produce coherence. First, we provide an operational interpretation of cohering power. Then, we decompose a generic quantum operation into three basic operations, namely, unitary, appending and dismissal operations, and show that the cohering power of any quantum operation is upper bounded by the corresponding unitary operation. Furthermore, we compare cohering power and generalized cohering power of quantum operations for different measures of coherence.

  1. STRONG CORRELATIONS AND ELECTRON-PHONON COUPLING IN HIGH-TEMPERATURE SUPERCONDUCTORS - A QUANTUM MONTE-CARLO STUDY

    NARCIS (Netherlands)

    MORGENSTERN, [No Value; FRICK, M; VONDERLINDEN, W

    1992-01-01

    We present quantum simulation studies for a system of strongly correlated fermions coupled to local anharmonic phonons. The Monte Carlo calculations are based on a generalized version of the Projector Quantum Monte Carlo Method allowing a simultaneous treatment of fermions and dynamical phonons. The

  2. First-principles study of the electronic structure of CdS/ZnSe coupled quantum dots

    NARCIS (Netherlands)

    Ganguli, N.; Acharya, S.; Dasgupta, I.

    2014-01-01

    We have studied the electronic structure of CdS/ZnSe coupled quantum dots, a novel heterostructure at the nanoscale. Our calculations reveal CdS/ZnSe coupled quantum dots are type II in nature where the anion p states play an important role in deciding the band offset for the highest occupied

  3. Toxicological studies of semiconductor quantum dots on immune cells.

    Energy Technology Data Exchange (ETDEWEB)

    Ricken, James Bryce; Rios, Lynette; Poschet, Jens Fredrich; Bachand, Marlene; Bachand, George David; Greene, Adrienne Celeste; Carroll-Portillo, Amanda

    2008-11-01

    Nanoengineered materials hold a vast promise of enabling revolutionary technologies, but also pose an emerging and potentially serious threat to human and environmental health. While there is increasing knowledge concerning the risks posed by engineered nanomaterials, significant inconsistencies exist within the current data based on the high degree of variability in the materials (e.g., synthesis method, coatings, etc) and biological test systems (e.g., cell lines, whole organism, etc). In this project, we evaluated the uptake and response of two immune cell lines (RAW macrophage and RBL mast cells) to nanocrystal quantum dots (Qdots) with different sizes and surface chemistries, and at different concentrations. The basic experimental design followed a 2 x 2 x 3 factorial model: two Qdot sizes (Qdot 520 and 620), two surface chemistries (amine 'NH{sub 2}' and carboxylic acid 'COOH'), and three concentrations (0, 1 nM, and 1 {micro}M). Based on this design, the following Qdots from Evident Technologies were used for all experiments: Qdot 520-COOH, Qdot 520-NH{sub 2}, Qdot 620-COOH, and Qdot 620-NH{sub 2}. Fluorescence and confocal imaging demonstrated that Qdot 620-COOH and Qdot 620-NH{sub 2} nanoparticles had a greater level of internalization and cell membrane association in RAW and RBL cells, respectively. From these data, a two-way interaction between Qdot size and concentration was observed in relation to the level of cellular uptake in RAW cells, and association with RBL cell membranes. Toxicity of both RBL and RAW cells was also significantly dependent on the interaction of Qdot size and concentration; the 1 {micro}M concentrations of the larger, Qdot 620 nanoparticles induced a greater toxic effect on both cell lines. The RBL data also demonstrate that Qdot exposure can induce significant toxicity independent of cellular uptake. A significant increase in TNF-{alpha} and decrease in IL-10 release was observed in RAW cells, and suggested

  4. Quantum confinement in amorphous TiO(2) films studied via atomic layer deposition.

    Science.gov (United States)

    King, David M; Du, Xiaohua; Cavanagh, Andrew S; Weimer, Alan W

    2008-11-05

    Despite the significant recent increase in quantum-based optoelectronics device research, few deposition techniques can reliably create the required functional nanoscale systems. Atomic layer deposition (ALD) was used here to study the quantum effects attainable through the use of this ångström-level controlled growth process. Size-dependent quantum confinement has been demonstrated using TiO(2) layers of nanoscale thickness applied to the surfaces of silicon wafers. TiO(2) films were deposited at 100 °C using TiCl(4) and H(2)O(2) in a viscous flow ALD reactor, at a rate of 0.61 Å/cycle. The low-temperature process was utilized to guarantee the amorphous deposition of TiO(2) layers and post-deposition thermal annealing was employed to promote crystallite-size modification. Hydrogen peroxide significantly reduced the residual chlorine that remained from a typical TiCl(4)-H(2)O ALD process at this temperature, down to 1.6%. Spectroscopic ellipsometry was used to quantify the optical properties both below and above the bandgap energy. A central composite design was employed to map the surface response of the film thickness-dependent bandgap shift for the as-deposited case and up to a thermal annealing temperature of 550 °C. The Brus model was used to develop a correlation between the amorphous TiO(2) film thickness and the quantum length to promote equivalent bandgap shifts.

  5. Ultrafast Optical Studies of Multiple Exciton Generation in Lead Chalcogenide Quantum Dots

    Science.gov (United States)

    Midgett, Aaron G.

    2011-12-01

    Providing affordable, clean energy is one of the major challenges facing society today, and one of the promising solutions is third generation solar energy conversion. Present day, first and second-generation solar cells can at most convert each absorbed photon into a single electron hole pair, thereby establishing a theoretical limit to the power conversion efficiency. The process of multiple exciton generation (MEG) in semiconductor quantum dots increases that theoretical efficiency from 33% to 42% by utilizing the excess energy of high energy photons that is otherwise wasted as heat to excite a second electron-hole pair, thereby boosting the potential photocurrent. This thesis explores the benefits of MEG in quantum confined systems and shows that quantum dots are more efficient at generating multiple excitons from a single photon than bulk semiconductors. The variations in optical measurements of MEG have raised skepticism and brought into question the validity of these experiments. The two important questions that this thesis attempts to address are (1) what are the enhanced QYs in isolated PbSe QDs and (2) does quantum confinement enhance MEG over bulk semiconductors. Experimental variations in the enhanced QYs are partially explained by the production of a long-lived photocharged state that increases the apparent photon-to-exciton QYs. A procedure is detailed that decreases the possibility of producing this charged state. By studying the production of these states, conditions are found that minimize their effect and produce less variation in the reported QYs. Variations in the MEG efficiency were studied in films of chemically treated PbSe quantum dots where a different mechanism was responsible for an apparent decrease of the measured QYs. Finally, for the first time, a quantum dot size-dependence in the MEG efficiency was found in colloidal PbSe, PbS, and PbSxSe1-x quantum dot solutions and is attributed to the increased Coulomb interaction in materials

  6. Quantum-mechanical study and spectral analysis on some derivatives of Rhodamine in solutions

    Science.gov (United States)

    Benchea, Andreea-Celia; Babusca, Daniela; Dimitriu, Dan Gheorghe; Dorohoi, Dana Ortansa

    2017-02-01

    Rhodamine derivatives (B and 6G) are heterocyclic compounds, related to florone. They are widely used as dyes with numerous biotechnological applications. The quantum-mechanical, electro-optical and spectral properties of the isolated molecules in the ground state were determined using molecular modeling programs. The visible electronic absorption spectra of 6G and B Rhodamine were recorded in solvents with different macroscopic parameters. Dipolar moments and polarizabilities of the studied Rhodamines in the excited state were determined by solvatochromic study.

  7. Quantum Information Theory

    OpenAIRE

    Nielsen, M. A.

    2000-01-01

    Quantum information theory is the study of the achievable limits of information processing within quantum mechanics. Many different types of information can be accommodated within quantum mechanics, including classical information, coherent quantum information, and entanglement. Exploring the rich variety of capabilities allowed by these types of information is the subject of quantum information theory, and of this Dissertation. In particular, I demonstrate several novel limits to the informa...

  8. Quantum correlations and measurements

    Energy Technology Data Exchange (ETDEWEB)

    Sperling, Jan

    2015-07-16

    The present thesis is a state of the art report on the characterization techniques and measurement strategies to verify quantum correlations. I mainly focus on research which has been performed in the theoretical quantum optics group at the University of Rostock during the last few years. The results include theoretical findings and analysis of experimental studies of radiation fields. We investigate the verification of quantum properties, the quantification of these quantum effects, and the characterization of quantum optical detector systems.

  9. Study of possible chaotic, quasi-periodic and periodic structures in quantum dusty plasma

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Uday Narayan, E-mail: unghosh1@rediffmail.com [Department of Mathematics, Kandara J. M. High School, Kandara, Burdwan, West Bengal-713129 (India); Chatterjee, Prasanta; Roychoudhury, Rajkumar [Department of Mathematics, Siksha Bhavana, Visva-Bharati, Santiniketan, West Bengal-731235 (India)

    2014-11-15

    Existence of chaotic, quasi-periodic, and periodic structures of dust-ion acoustic waves is studied in quantum dusty plasmas through dynamical system approach. A system of coupled differential equations is derived from the fluid model and subsequently, variational matrix is obtained. The characteristic equation is obtained at the equilibrium point, and the behavior of nonlinear waves is studied numerically using Runge-Kutta method. The behavior of the dynamical system changes significantly when any of plasma parameters, such as the dust concentration parameter, temperature ratio, or the quantum diffraction parameter, is varied. The change of the characteristic of solution of the system is extensively studied. It is found that the system changes its behavior from chaotic pattern to limit cycle behavior.

  10. Quantum Discord for Investigating Quantum Correlations without Entanglement in Solids

    CERN Document Server

    Rong, Xing; Jin, Fangzhou; Geng, Jianpei; Feng, Pengbo; Xu, Nanyang; Wang, Ya; Ju, Chenyong; Shi, Mingjun; Du, Jiangfeng

    2012-01-01

    Quantum systems unfold diversified correlations which have no classical counterparts. These quantum correlations have various different facets. Quantum entanglement, as the most well known measure of quantum correlations, plays essential roles in quantum information processing. However, it has recently been pointed out that quantum entanglement cannot describe all the nonclassicality in the correlations. Thus the study of quantum correlations in separable states attracts widely attentions. Herein, we experimentally investigate the quantum correlations of separable thermal states in terms of quantum discord. The sudden change of quantum discord is observed, which captures ambiguously the critical point associated with the behavior of Hamiltonian. Our results display the potential applications of quantum correlations in studying the fundamental properties of quantum system, such as quantum criticality of non-zero temperature.

  11. Using a quantum computer to investigate quantum chaos

    OpenAIRE

    Schack, Ruediger

    1997-01-01

    We show that the quantum baker's map, a prototypical map invented for theoretical studies of quantum chaos, has a very simple realization in terms of quantum gates. Chaos in the quantum baker's map could be investigated experimentally on a quantum computer based on only 3 qubits.

  12. Introduction to quantum information science

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Masahito [Nagoya Univ. (Japan). Graduate School of Mathematics; Ishizaka, Satoshi [Hiroshima Univ., Higashi-Hiroshima (Japan). Graduate School of Integrated Arts and Sciences; Kawachi, Akinori [Tokyo Institute of Technology (Japan). Dept. of Mathematical and Computing Sciences; Kimura, Gen [Shibaura Institute of Technology, Saitama (Japan). College of Systems Engineering and Science; Ogawa, Tomohiro [Univ. of Electro-Communications, Tokyo (Japan). Graduate School of Information Systems

    2015-04-01

    Presents the mathematical foundation for quantum information in a very didactic way. Summarizes all required mathematical knowledge in linear algebra. Supports teaching and learning with more than 100 exercises with solutions. Includes brief descriptions to recent results with references. This book presents the basics of quantum information, e.g., foundation of quantum theory, quantum algorithms, quantum entanglement, quantum entropies, quantum coding, quantum error correction and quantum cryptography. The required knowledge is only elementary calculus and linear algebra. This way the book can be understood by undergraduate students. In order to study quantum information, one usually has to study the foundation of quantum theory. This book describes it from more an operational viewpoint which is suitable for quantum information while traditional textbooks of quantum theory lack this viewpoint. The current book bases on Shor's algorithm, Grover's algorithm, Deutsch-Jozsa's algorithm as basic algorithms. To treat several topics in quantum information, this book covers several kinds of information quantities in quantum systems including von Neumann entropy. The limits of several kinds of quantum information processing are given. As important quantum protocols,this book contains quantum teleportation, quantum dense coding, quantum data compression. In particular conversion theory of entanglement via local operation and classical communication are treated too. This theory provides the quantification of entanglement, which coincides with von Neumann entropy. The next part treats the quantum hypothesis testing. The decision problem of two candidates of the unknown state are given. The asymptotic performance of this problem is characterized by information quantities. Using this result, the optimal performance of classical information transmission via noisy quantum channel is derived. Quantum information transmission via noisy quantum channel by quantum error

  13. Quantum mechanics symmetries

    CERN Document Server

    Greiner, Walter

    1989-01-01

    "Quantum Dynamics" is a major survey of quantum theory based on Walter Greiner's long-running and highly successful courses at the University of Frankfurt. The key to understanding in quantum theory is to reinforce lecture attendance and textual study by working through plenty of representative and detailed examples. Firm belief in this principle led Greiner to develop his unique course and to transform it into a remarkable and comprehensive text. The text features a large number of examples and exercises involving many of the most advanced topics in quantum theory. These examples give practical and precise demonstrations of how to use the often subtle mathematics behind quantum theory. The text is divided into five volumes: Quantum Mechanics I - An Introduction, Quantum Mechanics II - Symmetries, Relativistic Quantum Mechanics, Quantum Electrodynamics, Gauge Theory of Weak Interactions. These five volumes take the reader from the fundamental postulates of quantum mechanics up to the latest research in partic...

  14. Quantum chimera states

    Energy Technology Data Exchange (ETDEWEB)

    Viennot, David, E-mail: david.viennot@utinam.cnrs.fr; Aubourg, Lucile

    2016-02-15

    We study a theoretical model of closed quasi-hermitian chain of spins which exhibits quantum analogues of chimera states, i.e. long life classical states for which a part of an oscillator chain presents an ordered dynamics whereas another part presents a disordered dynamics. For the quantum analogue, the chimera behaviour deals with the entanglement between the spins of the chain. We discuss the entanglement properties, quantum chaos, quantum disorder and semi-classical similarity of our quantum chimera system. The quantum chimera concept is novel and induces new perspectives concerning the entanglement of multipartite systems. - Highlights: • We propose a spin chain model with long range couplings having purely quantum states similar to the classical chimera states. • The quantum chimera states are characterized by the coexistence of strongly entangled and non-entangled spins in the same chain. • The quantum chimera states present some characteristics of quantum chaos.

  15. Infrared studies of impurity states and ultrafast carrier dynamics in semiconductor quantum structures

    Energy Technology Data Exchange (ETDEWEB)

    Stehr, D.

    2007-12-28

    This thesis deals with infrared studies of impurity states, ultrafast carrier dynamics as well as coherent intersubband polarizations in semiconductor quantum structures such as quantum wells and superlattices, based on the GaAs/AlGaAs material system. In the first part it is shown that the 2p{sub z} confined impurity state of a semiconductor quantum well develops into an excited impurity band in the case of a superlattice. This is studied by following theoretically the transition from a single to a multiple quantum well or superlattice by exactly diagonalizing the three-dimensional Hamiltonian for a quantum well system with random impurities. These results also require reinterpretation of previous experimental data. The relaxation dynamics of interminiband transitions in doped GaAs/AlGaAs superlattices in the mid-IR are studied. This involves single-color pump-probe measurements to explore the dynamics at different wavelengths, which is performed with the Rossendorf freeelectron laser (FEL), providing picosecond pulses in a range from 3-200 {mu}m and are used for the first time within this thesis. In these experiments, a fast bleaching of the interminiband transition is observed followed by thermalization and subsequent relaxation, whose time constants are determined to be 1-2 picoseconds. This is followed by an additional component due to carrier cooling in the lower miniband. In the second part, two-color pump-probe measurements are performed, involving the FEL as the pump source and a table-top broad-band tunable THz source for probing the transmission changes. In addition, the dynamics of excited electrons within the minibands is explored and their contribution quantitatively extracted from the measurements. Intersubband absorption experiments of photoexcited carriers in single quantum well structures, measured directly in the time-domain, i.e. probing coherently the polarization between the first and the second subband, are presented. By varying the carrier

  16. Studies of quantum chromodynamics with the ALEPH detector

    CERN Document Server

    Barate, R; Décamp, D; Ghez, P; Goy, C; Lees, J P; Lucotte, A; Minard, M N; Nief, J Y; Odier, P; Pietrzyk, B; Casado, M P; Chmeissani, M; Comas, P; Crespo, J M; Delfino, M C; Fernández, E; Fernández-Bosman, M; Garrido, L; Juste, A; Martínez, M; Orteu, S; Padilla, C; Park, I C; Pascual, A; Perlas, J A; Riu, I; Sánchez, F; Teubert, F; Colaleo, A; Creanza, D; De Palma, M; Gelao, G; Iaselli, Giuseppe; Maggi, G; Maggi, M; Marinelli, N; Nuzzo, S; Ranieri, A; Raso, G; Ruggieri, F; Selvaggi, G; Silvestris, L; Tempesta, P; Tricomi, A; Zito, G; Huang, X; Lin, J; Ouyang, Q; Wang, T; Xie, Y; Xu, R; Xue, S; Zhang, J; Zhang, L; Zhao, W; Abbaneo, D; Alemany, R; Bazarko, A O; Bright-Thomas, P G; Cattaneo, M; Cerutti, F; Drevermann, H; Forty, Roger W; Frank, M; Hagelberg, R; Harvey, J; Janot, P; Jost, B; Kneringer, E; Knobloch, J; Lehraus, Ivan; Lohse, T; Lutters, G; Mato, P; Minten, Adolf G; Miquel, R; Mir, L M; Moneta, L; Oest, T; Pacheco, A; Pusztaszeri, J F; Ranjard, F; Rensing, P E; Rizzo, G; Rolandi, Luigi; Schlatter, W D; Schmelling, M; Schmitt, M; Schneider, O; Tejessy, W; Tomalin, I R; Venturi, A; Wachsmuth, H W; Wagner, A; Ajaltouni, Ziad J; Barrès, A; Boyer, C; Falvard, A; Ferdi, C; Gay, P; Henrard, P; Jousset, J; Michel, B; Monteil, S; Montret, J C; Pallin, D; Perret, P; Podlyski, F; Proriol, J; Rosnet, P; Rossignol, J M; Fearnley, Tom; Hansen, J B; Hansen, J D; Hansen, J R; Hansen, P H; Nilsson, B S; Rensch, B; Wäänänen, A; Daskalakis, G; Kyriakis, A; Markou, C; Simopoulou, Errietta; Siotis, I; Vayaki, Anna; Zachariadou, K; Blondel, A; Bonneaud, G R; Brient, J C; Bourdon, P; Rougé, A; Rumpf, M; Valassi, Andrea; Verderi, M; Videau, H L; Candlin, D J; Parsons, M I; Focardi, E; Parrini, G; Corden, M; Georgiopoulos, C H; Jaffe, D E; Antonelli, A; Bencivenni, G; Bologna, G; Bossi, F; Campana, P; Capon, G; Casper, David William; Chiarella, V; Felici, G; Laurelli, P; Mannocchi, G; Murtas, F; Murtas, G P; Passalacqua, L; Pepé-Altarelli, M; Curtis, L; Dorris, S J; Halley, A W; Knowles, I G; Lynch, J G; O'Shea, V; Raine, C; Reeves, P; Scarr, J M; Smith, K; Teixeira-Dias, P; Thompson, A S; Thomson, E; Thomson, F; Turnbull, R M; Becker, U; Buchmüller, O L; Geweniger, C; Graefe, G; Hanke, P; Hansper, G; Hepp, V; Kluge, E E; Putzer, A; Schmidt, M; Sommer, J; Stenzel, H; Tittel, K; Werner, S; Wunsch, M; Beuselinck, R; Binnie, David M; Cameron, W; Dornan, Peter J; Girone, M; Goodsir, S M; Martin, E B; Moutoussi, A; Nash, J; Sedgbeer, J K; Stacey, A M; Williams, M D; Dissertori, G; Girtler, P; Kuhn, D; Rudolph, G; Betteridge, A P; Bowdery, C K; Colrain, P; Crawford, G; Finch, A J; Foster, F; Hughes, G; Sloan, Terence; Williams, M I; Barczewski, T; Galla, A; Giehl, I; Greene, A M; Hoffmann, C; Jakobs, K; Kleinknecht, K; Quast, G; Renk, B; Rohne, E; Sander, H G; Schmidt, H; Steeg, F; Van Gemmeren, P; Zeitnitz, C; Aubert, Jean-Jacques; Benchouk, C; Bonissent, A; Bujosa, G; Calvet, D; Carr, J; Coyle, P; Diaconu, C A; Etienne, F; Konstantinidis, N P; Leroy, O; Payre, P; Rousseau, D; Talby, M; Sadouki, A; Thulasidas, M; Trabelsi, K; Aleppo, M; Ragusa, F; Berlich, R; Blum, Walter; Büscher, V; Dietl, H; Dydak, Friedrich; Ganis, G; Gotzhein, C; Kroha, H; Lütjens, G; Lutz, Gerhard; Männer, W; Moser, H G; Richter, R H; Rosado-Schlosser, A; Schael, S; Settles, Ronald; Seywerd, H C J; Saint-Denis, R; Wiedenmann, W; Wolf, G; Boucrot, J; Callot, O; Chen, S; Choi, Y; Cordier, A; Davier, M; Duflot, L; Grivaz, J F; Heusse, P; Höcker, A; Jacholkowska, A; Jacquet, M; Kim, D W; Le Diberder, F R; Lefrançois, J; Lutz, A M; Nikolic, I A; Park, H J; Schune, M H; Simion, S; Veillet, J J; Videau, I; Zerwas, D; Azzurri, P; Bagliesi, G; Batignani, G; Bettarini, S; Bozzi, C; Calderini, G; Carpinelli, M; Ciocci, M A; Ciulli, V; Dell'Orso, R; Fantechi, R; Ferrante, I; Foà, L; Forti, F; Giassi, A; Giorgi, M A; Gregorio, A; Ligabue, F; Lusiani, A; Marrocchesi, P S; Messineo, A; Palla, Fabrizio; Sanguinetti, G; Sciabà, A; Spagnolo, P; Steinberger, Jack; Tenchini, Roberto; Tonelli, G; Vannini, C; Verdini, P G; Blair, G A; Bryant, L M; Chambers, J T; Gao, Y; Green, M G; Medcalf, T; Perrodo, P; Strong, J A; Von Wimmersperg-Töller, J H; Bertin, V; Botterill, David R; Clifft, R W; Edgecock, T R; Haywood, S; Maley, P; Norton, P R; Thompson, J C; Wright, A E; Bloch-Devaux, B; Colas, P; Emery, S; Kozanecki, Witold; Lançon, E; Lemaire, M C; Locci, E; Pérez, P; Rander, J; Renardy, J F; Roussarie, A; Schuller, J P; Schwindling, J; Trabelsi, A; Vallage, B; Black, S N; Dann, J H; Johnson, R P; Kim, H Y; Litke, A M; McNeil, M A; Taylor, G; Beddall, A; Booth, C N; Boswell, R; Brew, C A J; Cartwright, S L; Combley, F; Dawson, I; Kelly, M S; Lehto, M H; Newton, W M; Reeve, J; Thompson, L F; Böhrer, A; Brandt, S; Cowan, G D; Feigl, E; Grupen, Claus; Minguet-Rodríguez, J A; Rivera, F; Saraiva, P; Smolik, L; Stephan, F; Apollonio, M; Bosisio, L; Della Marina, R; Giannini, G; Gobbo, B; Musolino, G; Rothberg, J E; Wasserbaech, S R; Armstrong, S R; Elmer, P; Feng, Z; Ferguson, D P S; Gao, Y S; González, S; Grahl, J; Greening, T C; Hayes, O J; Hu, H; McNamara, P A; Nachtman, J M; Orejudos, W; Pan, Y B; Saadi, Y; Scott, I J; Walsh, J; Wu Sau Lan; Wu, X; Yamartino, J M; Zheng, M; Zobernig, G

    1998-01-01

    Previously published and as yet unpublished QCD results obtained with the ALEPH detector at LEP1 are presented. The unprecedented statistics allows detailed studies of both perturbative and non-perturbative aspects of strong interactions to be carried out using hadronic Z and tau decays. The studies presented include precise determinations of the strong coupling constant, tests of its flavour independence, tests of the SU(3) gauge structure of QCD, study of coherence effects, and measurements of single-particle inclusive distributions and two-particle correlations for many identified baryons and mesons.

  17. CdTe and CdSe Quantum Dots Cytotoxicity: A Comparative Study on Microorganisms

    Science.gov (United States)

    Gomes, Suzete A.O.; Vieira, Cecilia Stahl; Almeida, Diogo B.; Santos-Mallet, Jacenir R.; Menna-Barreto, Rubem F. S.; Cesar, Carlos L.; Feder, Denise

    2011-01-01

    Quantum dots (QDs) are colloidal semiconductor nanocrystals of a few nanometers in diameter, being their size and shape controlled during the synthesis. They are synthesized from atoms of group II–VI or III–V of the periodic table, such as cadmium telluride (CdTe) or cadmium selenium (CdSe) forming nanoparticles with fluorescent characteristics superior to current fluorophores. The excellent optical characteristics of quantum dots make them applied widely in the field of life sciences. Cellular uptake of QDs, location and translocation as well as any biological consequence, such as cytotoxicity, stimulated a lot of scientific research in this area. Several studies pointed to the cytotoxic effect against micoorganisms. In this mini-review, we overviewed the synthesis and optical properties of QDs, and its advantages and bioapplications in the studies about microorganisms such as protozoa, bacteria, fungi and virus. PMID:22247686

  18. CdTe and CdSe Quantum Dots Cytotoxicity: A Comparative Study on Microorganisms

    Directory of Open Access Journals (Sweden)

    Denise Feder

    2011-12-01

    Full Text Available Quantum dots (QDs are colloidal semiconductor nanocrystals of a few nanometers in diameter, being their size and shape controlled during the synthesis. They are synthesized from atoms of group II–VI or III–V of the periodic table, such as cadmium telluride (CdTe or cadmium selenium (CdSe forming nanoparticles with fluorescent characteristics superior to current fluorophores. The excellent optical characteristics of quantum dots make them applied widely in the field of life sciences. Cellular uptake of QDs, location and translocation as well as any biological consequence, such as cytotoxicity, stimulated a lot of scientific research in this area. Several studies pointed to the cytotoxic effect against micoorganisms. In this mini-review, we overviewed the synthesis and optical properties of QDs, and its advantages and bioapplications in the studies about microorganisms such as protozoa, bacteria, fungi and virus.

  19. Photoluminescence study of InGaN/GaN double quantum wells with varying barrier widths

    CERN Document Server

    Ryu, M Y; Shin, E J; Lee, J I; Yu, S K; Oh, E S; Park, Y J; Park, H S; Kim, T I

    2000-01-01

    We report the results of photoluminescence (PL) and time-resolved PL studies on InGaN/GaN double quantum well (DQW) samples with different barrier widths. The barrier-width dependence of the PL emission energy and intensity are discussed. The PL as a function of excitation density can be well explained in terms of the quantum-confined Stark effect (QCSE). The temporal behavior of the PL was also studied. As the barrier width increases, the decay times tau sub 1 and tau sub 2 , decrease from 1.02 ns and 6.99 ns to 0.32 ns and 1.09 ns, respectively. The PL efficiency and the decay lifetime depend on the barrier width.

  20. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.

    Science.gov (United States)

    Tokár, K; Derian, R; Mitas, L; Štich, I

    2016-02-14

    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

  1. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Tokár, K.; Derian, R. [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Mitas, L. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Štich, I., E-mail: ivan.stich@savba.sk [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Ruprecht A. Institute of Technology, Bratislava (Slovakia)

    2016-02-14

    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

  2. Lattice studies of quark spectra and supersymmetric quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Schierenberg, Sebastian

    2012-06-24

    In the first part of this work, we study quark spectra at either non-zero temperature or chemical potential. In the first case, we find a possible explanation for the Anderson localization that is observed in the spectrum. We introduce a random matrix model that has the same localization and shares other important properties of the QCD Dirac operator, too. In the case of a non-vanishing chemical potential, we show that the eigenvalue spacing distributions of the Dirac operator are described by simple random matrix models. In the second part of this work, we study supersymmetry on the lattice. We summarize our progress with the blocking approach and show possible problems. Furthermore, we construct a lattice action which is improved with respect to supersymmetry and study this action numerically.

  3. Quantum Correlations Evolution Asymmetry in Quantum Channels

    Science.gov (United States)

    Li, Meng; Huang, Yun-Feng; Guo, Guang-Can

    2017-03-01

    It was demonstrated that the entanglement evolution of a specially designed quantum state in the bistochastic channel is asymmetric. In this work, we generalize the study of the quantum correlations, including entanglement and quantum discord, evolution asymmetry to various quantum channels. We found that the asymmetry of entanglement and quantum discord only occurs in some special quantum channels, and the behavior of the entanglement evolution may be quite different from the behavior of the quantum discord evolution. To quantum entanglement, in some channels it decreases monotonously with the increase of the quantum channel intensity. In some other channels, when we increase the intensity of the quantum channel, it decreases at first, then keeps zero for some time, and then rises up. To quantum discord, the evolution becomes more complex and you may find that it evolutes unsmoothly at some points. These results illustrate the strong dependence of the quantum correlations evolution on the property of the quantum channels. Supported by the National Natural Science Foundation of China under Grant Nos. 61327901, 61490711, 61225025, 11474268, and the Fundamental Research Funds for the Central Universities under Grant No. WK2470000018

  4. Do Our Words Really Matter? Case Studies From Quantum Mechanics

    Science.gov (United States)

    Brookes, D. T.; Etkina, E.

    2006-02-01

    To understand the role of language in learning physics, we will treat it as one possible representation of a physical model. We will then present a theoretical framework that enables us to identify physical models encoded in language. We will present data showing that physicists use linguistic representations to reason productively about physical systems and problems. We will also present a case study and supporting evidence to argue that these linguistic representations are being used and applied by physics students when they reason. Sometimes students misapply and overextend these linguistic representations. This study allows us to understand and account for some student difficulties.

  5. Quantum Plasmonics

    OpenAIRE

    Diego Martin-Cano, Paloma A. Huidobro, Esteban Moreno; Diego Martin-Cano; Huidobro, Paloma A.; Esteban Moreno; Garcia-Vidal, F.J.

    2014-01-01

    Quantum plasmonics is a rapidly growing field of research that involves the study of the quantum properties of light and its interaction with matter at the nanoscale. Here, surface plasmons - electromagnetic excitations coupled to electron charge density waves on metal-dielectric interfaces or localized on metallic nanostructures - enable the confinement of light to scales far below that of conventional optics. In this article we review recent progress in the experimental and theoretical inve...

  6. Study on Interaction Between Chitosan and CdS Quantum Dots via Photoluminescence Spectra

    Institute of Scientific and Technical Information of China (English)

    Zhan LI; Yu Min DU; Yan WEN

    2004-01-01

    The interaction between CdS quantum dots and amino polysaccharide chitosan in aqueous solution was studied via photoluminescence(PL)spectra. The surface binding of chitosan with different molecular weight(MW)quenched the luminescence of QDs due to the elimination of radioactive anion vacancy centers.This process fits well with the Perrin model;lower MW chitosan exhibits higher quenching efficiency due to better availability to the surface.

  7. STUDY OF GRAFT SITES IN EPOXY GRAFT COPOLYMERS BY QUANTUM CHEMISTRY CALCULATIONS

    Institute of Scientific and Technical Information of China (English)

    Song Chen; Xiao-yu Li

    2009-01-01

    Exploration and characterization of grafting productions by experimental methods are often cumbersome or sometimes impossible. Therefore, quantum chemistry calculations were performed to characterize the graft sites of epoxy resin. According to the Gibbs free energy criterion of the second law of thermodynamic, the reported graft sites were confirmed, and more important, some unreported graft sites were found. In addition, method of increasing the number of graft sites was studied in this article.

  8. Study of a self-adjoint operator indicating the direction of time within standard quantum mechanics

    CERN Document Server

    Strauss, Y; Machnes, S; Horwitz, L P

    2011-01-01

    In [J. Math. Phys. 51 (2010) 022104] a self-adjoint operator was introduced that has the property that it indicates the direction of time within the framework of standard quantum mechanics, in the sense that as a function of time its expectation value decreases monotonically for any initial state. In this paper we study some of this operator's properties. In particular, we derive its spectrum and generalized eigenstates, and treat the example of the free particle.

  9. A computational study of the quantum transport properties of a Cu-CNT composite.

    Science.gov (United States)

    Ghorbani-Asl, Mahdi; Bristowe, Paul D; Koziol, Krzysztof

    2015-07-28

    The quantum transport properties of a Cu-CNT composite are studied using a non-equilibrium Green's function approach combined with the self-consistent-charge density-functional tight-binding method. The results show that the electrical conductance of the composite depends strongly on CNT density and alignment but more weakly on chirality. Alignment with the applied bias is preferred and the conductance of the composite increases as its mass density increases.

  10. Quantum-Mechanical Particle Confined to Surfaces of Revolution - Truncated Cone and Elliptic Torus Case Studies

    DEFF Research Database (Denmark)

    Gravesen, Jens; Willatzen, Morten; Voon, L.C. Lew Yan

    2005-01-01

    The theory of a quantum-mechanical particle confined to a surface of revolution is described using differential geometry methods including the derivation of a general set of three ordinary differential equations in curved coordinates. The problem is shown to be completely separable with the prese...... hard-wall boundary conditions. Two case studies of recent experimental interest. the nanocone and torus-shaped nanoring structures. are analyzed in terms of eigenstates, energies. and symmetry characteristics based on the theory presented....

  11. Quantum Mechanical Studies of the Early Actinide Compounds

    Science.gov (United States)

    Obodo, Kingsley Onyebuchi

    This study involves the investigation of the early actinide systems using ab initio techniques based on density functional theory (DFT). It was motivated by: (i) the incomplete description of these systems using conventional DFT because they are strongly correlated, (ii) the usefulness of these systems in nuclear energy generation, (iii) the complexity that arises in experimentally studying these systems due to their inherent radioactive nature and (iv) their limited availability. The results obtained from this study are divided into two broad sections. The first comprises chapters 3 and 4 while the second comprises chapters 5 and 6. Thorium based compounds are studied in chapters 3 and 4. In the first section, the Hubbard U parameter is not necessary to accurately describe the electronic, elastic and mechanical properties of these systems. In the second, the inclusion of the Hubbard U parameter is shown to be paramount for the accurate description of most compounds considered. Chapter 3 presents the electronic, structural and bonding character of thorium based nitrides. We obtained the result that Th2N2 NH, which is crystallographically equivalent to metallic Th2N 3, is insulating. Chapter 4 demonstrates that the formation of a meta-stable thorium-titanium based alloy is plausible and also further information on bonding, electronic and elastic properties of the determined meta-stable alloy is provided. This has provided important new knowledge about these bulk systems. In Chapter 5 the DFT + U based study on Pa and its oxides is presented. The electronic, structural and bonding character of these systems was studied. We found that PaO2 is a Mott-Hubbard insulator with an indirect band gap of 3.48 eV within the generalized gradient approximation GGA + U. Chapter 6 discusses various actinide nitrides. We explored the electronic properties, elastic properties, lattice dynamics and the energetics of the various compounds using GGA + U. Also, we investigated the effect

  12. Combined spectroscopic and quantum chemical studies of ezetimibe

    Science.gov (United States)

    Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti

    2016-12-01

    Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

  13. Studying nanotoxic effects of CdTe quantum dots in Trypanosoma cruzi

    Science.gov (United States)

    Stahl, C. V.; Almeida, D. B.; de Thomaz, A. A.; Fontes, A.; Menna-Barreto, R. F. S.; Santos-Mallet, J. R.; Cesar, C. L.; Gomes, S. A. O.; Feder, D.

    2010-02-01

    Many studies have been done in order to verify the possible nanotoxicity of quantum dots in some cellular types. Protozoan pathogens as Trypanosoma cruzi, etiologic agent of Chagas1 disease is transmitted to humans either by blood-sucking triatomine vectors, blood transfusion, organs transplantation or congenital transmission. The study of the life cycle, biochemical, genetics, morphology and others aspects of the T. cruzi is very important to better understand the interactions with its hosts and the disease evolution on humans. Quantum dot, nanocrystals, highly luminescent has been used as tool for experiments in in vitro and in vivo T. cruzi life cycle development in real time. We are now investigating the quantum dots toxicity on T. cruzi parasite cells using analytical methods. In vitro experiments were been done in order to test the interference of this nanoparticle on parasite development, morphology and viability (live-death). Ours previous results demonstrated that 72 hours after parasite incubation with 200 μM of CdTe altered the development of T. cruzi and induced cell death by necrosis in a rate of 34%. QDs labeling did not effect: (i) on parasite integrity, at least until 7 days; (ii) parasite cell dividing and (iii) parasite motility at a concentration of 2 μM CdTe. This fact confirms the low level of cytotoxicity of these QDs on this parasite cell. In summary our results is showing T. cruzi QDs labeling could be used for in vivo cellular studies in Chagas disease.

  14. Quantum optics with quantum dots in photonic nanowires

    DEFF Research Database (Denmark)

    We will review recent studies performed on InAs quantum dots embedded in GaAs photonic wires, which highlight the strong interest of the photonic wire geometry for quantum optics experiments and quantum optoelectronic devices.......We will review recent studies performed on InAs quantum dots embedded in GaAs photonic wires, which highlight the strong interest of the photonic wire geometry for quantum optics experiments and quantum optoelectronic devices....

  15. Quantum Optics with Quantum Dots in Photonic Nanowires

    DEFF Research Database (Denmark)

    Gérard, J.-M.; Claudon, J.; Bleuse, J.;

    2011-01-01

    We review recent studies performed on InAs quantum dots embedded in GaAs photonic wires, which highlight the strong interest of the photonic wire geometry for quantum optics experiments and quantum optoelectronic devices.......We review recent studies performed on InAs quantum dots embedded in GaAs photonic wires, which highlight the strong interest of the photonic wire geometry for quantum optics experiments and quantum optoelectronic devices....

  16. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

    Science.gov (United States)

    Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

    2014-04-24

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations.

  17. Quantum Rotatability

    CERN Document Server

    Curran, Stephen

    2009-01-01

    In arXiv:0807.0677, K\\"ostler and Speicher observed that de Finetti's theorem on exchangeable sequences has a free analogue if one replaces exchangeability by the stronger condition of invariance under quantum permutations. In this paper we study sequences of noncommutative random variables whose joint distribution is invariant under quantum orthogonal transformations. We prove a free analogue of Freedman's characterization of conditionally independent Gaussian families, namely an infinite sequence of self-adjoint random variables is quantum orthogonally invariant if and only if they form an operator-valued free centered equivariant semicircular family. Similarly, we show that an infinite sequence of noncommutative random variables is quantum unitarily invariant if and only if they form an operator-valued free centered equivariant circular family. We provide an example to show that, as in the classical case, these results fail for finite sequences. We then give an approximation to how far the distribution of ...

  18. Experimental and quantum chemical studies on corrosion inhibition performance of fluconazole in hydrochloric acid solution

    Indian Academy of Sciences (India)

    P Malekmohammadi Nouri; M M Attar

    2015-04-01

    The corrosion inhibition effect of fluconazole (FLU) was investigated on steel in 1 M hydrochloric acid solution. Weight loss measurements and atomic force microscope analysis were utilized to investigate the corrosion inhibition properties and film formation behaviour of FLU. Quantum chemical approach was also used to calculate some electronic properties of the molecule in neutral and protonated form in order to find any correlation between the inhibition effect and molecular structure of FLU molecule. The results showed that FLU can act as a good corrosion inhibitor for steel in hydrochloric acid solution at different temperatures and it can inhibit steel corrosion up to 95%. The adsorption followed the Langmuir isotherm and the thermodynamic parameters were also determined and discussed. Quantum chemical studies showed that in adsorption process of FLU molecules, nitrogen and oxygen atoms and benzene ring act as active centres.

  19. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels

    Institute of Scientific and Technical Information of China (English)

    Wen-wu Xu; Pei-yu Zhang; Guo-zhong He

    2013-01-01

    Quantum dynamics for the D+OD+ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface.Both of the endothermic abstraction (D+OD+-O++D2) and thermoneutral exchange (D+OD+-D+OD+) channels were investigated from the same set of time-dependent quantum wave packets method under centrifugal sudden approximation.The reaction probability dependence with collision energy,the integral cross sections,and the thermal rate constant of the both channels are calculated.It is found that there is a convex structure in the reaction path of the exchange reaction.The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.

  20. Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line

    Science.gov (United States)

    Sesé, Luis M.

    2016-03-01

    Liquid neon, liquid para-hydrogen, and the quantum hard-sphere fluid are studied with path integral Monte Carlo simulations and the Ornstein-Zernike pair equation on their respective crystallization lines. The results cover the whole sets of structures in the r-space and the k-space and, for completeness, the internal energies, pressures and isothermal compressibilities. Comparison with experiment is made wherever possible, and the possibilities of establishing k-space criteria for quantum crystallization based on the path-integral centroids are discussed. In this regard, the results show that the centroid structure factor contains two significant parameters related to its main peak features (amplitude and shape) that can be useful to characterize freezing.

  1. Quantum Mechanics and Electrodynamics Studies of the Optical Properties of Metal Clusters/Nanoparticles

    Science.gov (United States)

    Schatz, George

    2008-03-01

    This talk will describe the use of electrodynamics and quantum mechanics methods to describe the optical properties of silver and gold nanoparticles and other nanostructures. This work has been done in collaboration with several experimental colleagues, including Chad Mirkin, Rick Van Duyne and Teri Odom. Our recent work has focused on the optical properties of metal nanoparticles that are coated with molecules that are detected either through their influence plasmon resonance excitation, or via surface enhanced Raman spectroscopy (SERS). Electrodynamics calculations using either the DDA or FDTD methods provide a quantitative tool for characterizing far field properties, and at a more primitive level estimates of SERS intensities. Quantum mechanics, as developed using time dependent density functional theory, is restricted to small metal clusters, but the same methods of far field spectroscopy and SERS can still be studied.

  2. Monte Carlo study of GaN versus GaAs terahertz quantum cascade structures

    Science.gov (United States)

    Bellotti, Enrico; Driscoll, Kristina; Moustakas, Theodore D.; Paiella, Roberto

    2008-03-01

    Due to their large optical phonon energies, nitride semiconductors are promising for the development of terahertz quantum cascade lasers with dramatically improved high-temperature performance relative to existing GaAs devices. Here, we present a rigorous Monte Carlo study of carrier dynamics in two structures based on the same design scheme for emission at 2THz, consisting of GaN /AlGaN or GaAs /AlGaAs quantum wells. The population inversion and hence the gain coefficient of the nitride device are found to exhibit a much weaker (by a factor of over 3) temperature dependence and to remain large enough for laser action even without cryogenic cooling.

  3. Mixed quantum/semiclassical studies of condensed-phase dynamics and spectroscopy

    Science.gov (United States)

    Cina, Jeffrey A.; Kovac, Philip A.

    We report on theoretical and computational studies of molecular-level chemical dynamics and their time-resolved spectroscopic signatures for small molecules embedded in low-temperature crystalline-host environments. Our calculations are based on a mixed quantum mechanical/semiclassical theory, referred to as the variational fixed vibrational basis/Gaussian bath theory (v-FVB/GB), in which certain optically addressed coordinates driven to large-amplitude motion by laser pulses are treated fully quantum mechanically and a larger number of others executing small-amplitude motion are treated semiclassically. Model systems under investigation incorporate a dihalogen molecule isolated in a symmetrical cluster of rare-gas atoms, with the outer layer of host atoms bound together in a harmonic net that preserves the initial equilibrium structure, but emulates an extended medium by preventing dynamical reconstruction and host-atom evaporation. Supported by the US NSF.

  4. Explicit studies of the quantum theory of light interstitial diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Emin, D.; Baskes, M.I.; Wilson, W.D.

    1978-01-01

    The formalism associated with small-polaron diffusion in the high temperature semiclassical regime is generalized so as to transcend simplifications employed in developing the nonadiabatic theory. The diffusion constant is then calculated for simple models in which the metal atoms interact with each other and with the interstitial atom with two-body forces. Studies of these models not only confirm the necessity of generalizing the formalism but also yield diffusion constants whose magnitudes and temperature dependenes ar consistent with the general features of the existing data for the diffusion of hydrogen and its isotopes in bcc metals. The motion of a positive muon between interstitial positions of a metal is also investigated. (GHT)

  5. Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions

    Science.gov (United States)

    Zhang, Song Bin; Wu, Yong; Wang, Jian Guo

    2016-12-01

    The method of time-dependent quantum wave packet dynamics has been successfully extended to study the charge transfer/exchange process in low energy two-body heavy particle collisions. The collision process is described by coupled-channel equations with diabatic potentials and (radial and rotational) couplings. The time-dependent coupled equations are propagated with the multiconfiguration time-dependent Hartree method and the modulo squares of S-matrix is extracted from the wave packet by the flux operator with complex absorbing potential (FCAP) method. The calculations of the charge transfer process 12Σ+ H-(1s2) +Li(1 s22 s ) →22Σ+ /32 Σ+ /12 Π H(1 s ) +Li-(1s 22 s 2 l ) (l =s ,p ) at the incident energy of about [0.3, 1.3] eV are illustrated as an example. It shows that the calculated reaction probabilities by the present FCAP reproduce that of quantum-mechanical molecular-orbital close-coupling very well, including the peak structures contributed by the resonances. Since time-dependent external interactions can be directly included in the present FCAP calculations, the successful implementation of FCAP provides us a powerful potential tool to study the quantum control of heavy particle collisions by lasers in the near future.

  6. Kondo quantum dot coupled to ferromagnetic leads: Numerical renormalization group study

    Science.gov (United States)

    Sindel, M.; Borda, L.; Martinek, J.; Bulla, R.; König, J.; Schön, G.; Maekawa, S.; von Delft, J.

    2007-07-01

    We systematically study the influence of ferromagnetic leads on the Kondo resonance in a quantum dot tuned to the local moment regime. We employ Wilson’s numerical renormalization group method, extended to handle leads with a spin asymmetric density of states, to identify the effects of (i) a finite spin polarization in the leads (at the Fermi surface), (ii) a Stoner splitting in the bands (governed by the band edges), and (iii) an arbitrary shape of the lead density of states. For a generic lead density of states, the quantum dot favors being occupied by a particular spin species due to exchange interaction with ferromagnetic leads, leading to suppression and splitting of the Kondo resonance. The application of a magnetic field can compensate this asymmetry, restoring the Kondo effect. We study both the gate voltage dependence (for a fixed band structure in the leads) and the spin polarization dependence (for fixed gate voltage) of this compensation field for various types of bands. Interestingly, we find that the full recovery of the Kondo resonance of a quantum dot in the presence of leads with an energy-dependent density of states is possible not only by an appropriately tuned external magnetic field but also via an appropriately tuned gate voltage. For flat bands, simple formulas for the splitting of the local level as a function of the spin polarization and gate voltage are given.

  7. Case study of a successful learner's epistemological framings of quantum mechanics

    Science.gov (United States)

    Dini, Vesal; Hammer, David

    2017-06-01

    Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936), 10.1016/S0016-0032(36)91047-5]. That view is difficult to sustain in quantum mechanics, for students as for physicists. How might students manage the transition? In this article, we present a case study of a graduate student's approaches and reflections on learning over two semesters of quantum mechanics, based on a series of nine interviews. We recount his explicit grappling with the shift in epistemology from classical to quantum, and we argue that his success in learning largely involved his framing mathematics as expressing physical meaning. At the same time, we show he was not entirely stable in these framings, shifting away from them in particular during his study of scattering. The case speaks to literature on students' epistemologies, with respect to the roles of everyday thinking and mathematics. We discuss what this case suggests for further research, with possible implications for instruction.

  8. Assessing clinical prospects of silicon quantum dots: studies in mice and monkeys.

    Science.gov (United States)

    Liu, Jianwei; Erogbogbo, Folarin; Yong, Ken-Tye; Ye, Ling; Liu, Jing; Hu, Rui; Chen, Hongyan; Hu, Yazhuo; Yang, Yi; Yang, Jinghui; Roy, Indrajit; Karker, Nicholas A; Swihart, Mark T; Prasad, Paras N

    2013-08-27

    Silicon nanocrystals can provide the outstanding imaging capabilities of toxic heavy-metal-based quantum dots without employing heavy metals and have potential for rapid progression to the clinic. Understanding the toxicity of silicon quantum dots (SiQDs) is essential to realizing this potential. However, existing studies of SiQD biocompatibility are limited, with no systematic progression from small-animal to large-animal studies that are more clinically relevant. Here, we test the response of both mice and monkeys to high intravenous doses of a nanoconstruct created using only SiQDs and FDA-approved materials. We show that (1) neither mice nor monkeys show overt signs of toxicity reflected in their behavior, body mass, or blood chemistry, even at a dose of 200 mg/kg. (2) This formulation did not biodegrade as expected. Elevated levels of silicon were present in the liver and spleen of mice three months post-treatment. (3) Histopathology three months after treatment showed adverse effects of the nanoformulation in the livers of mice, but showed no such effects in monkeys. This investigation reveals that the systemic reactions of the two animal models may have some differences and there are no signs of toxicity clearly attributable to silicon quantum dots.

  9. Quantum Monte Carlo study of strange correlator in interacting topological insulators

    Science.gov (United States)

    Wu, Han-Qing; He, Yuan-Yao; You, Yi-Zhuang; Xu, Cenke; Meng, Zi Yang; Lu, Zhong-Yi

    Distinguishing the nontrivial symmetry-protected topological (SPT) phase from the trivial insulator phase in the presence of electron-electron interaction is an urgent question to the study of topological insulators. In this work, we demonstrate that the strange correlator is a sensitive diagnosis to detect SPT states in interacting systems. Employing large-scale quantum Monte Carlo (QMC) simulations, we investigate the interaction-driven quantum phase transition in the Kane-Mele-Hubbard model. The transition from the quantum spin Hall insulator at weak interaction to an antiferromagnetic Mott insulator at strong interaction can be readily detected by the momentum space behavior of the strange correlator in single-particle, spin, and pairing sectors. The interaction e?ects on the symmetry-protected edge states in various sectors are well captured in the QMC measurements of strange correlators. Moreover, we demonstrate that the strange correlator is technically easier to implement in QMC and more robust in performance than other proposed numerical diagnoses for interacting topological states, as only static correlations are needed. The attempt in this work paves the way for using the strange correlator to study interaction-driven topological phase transitions.

  10. QUANTUM MECHANICAL STUDY OF THE COMPETITIVE HYDRATION BETWEEN PROTONATED QUINAZOLINE AND LI+, NA+, AND CA2+ IONS

    Science.gov (United States)

    Hydration reactions are fundamental to many biological functions and environmental processes. The energetics of hydration of inorganic and organic chemical species influences their fate and transport behavior in the environment. In this study, gas-phase quantum mechanical calcula...

  11. Magnetisation studies of the integer and fractional quantum hall effects

    CERN Document Server

    Matthews, A J

    2001-01-01

    range (10- 1000 mK) where as the low mobility samples have a constant critical current at low temperatures (< 400 mK). This is explained as being due to the balance between the thermal broadening of the Landau levels and the intrinsic broadening due to disorder. The decay of induced currents has been studied and, by using a simple model, a value for the diagonal resistivity can be obtained from the characteristic decay time. The values extracted are consistent with previous contactless measurements of the resistivity. These experiments have also been performed on hole gas systems. In the hole gas systems the odd filling factors are more robust than the even ones. This is the opposite of the electron systems. This is attributed to the larger spin splitting on the Landau levels in the hole gas systems and the possibility of 'spin-flip' tunnelling. The equilibrium magnetisation can be analysed to yield information about the density of states in the two-dimensional system. Although no detailed analysis of any ...

  12. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    Science.gov (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed.

  13. Quantum Monte Carlo Studies of Relativistic Effects in Light Nuclei

    CERN Document Server

    Forest, J L; Arriaga, A

    1999-01-01

    Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic effects in the binding energy of 3H and 4He. The first is due to the nonlocalities in the relativistic kinetic energy and relativistic one-pion exchange potential (OPEP), and the second is from boost interaction. The OPEP contribution is reduced by about 15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of 0.4 (1.9) MeV in 3H (4He) and account for 37% of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians.

  14. Quantum Monte Carlo studies of relativistic effects in light nuclei

    Science.gov (United States)

    Forest, J. L.; Pandharipande, V. R.; Arriaga, A.

    1999-07-01

    Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials, and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic effects in 3H and 4He, using relativistic Hamiltonians. The first is due to the nonlocalities in the relativistic kinetic energy and relativistic one-pion exchange potential (OPEP), and the second is from boost interaction. The OPEP contribution is reduced by ~15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of ~0.4 (1.9) MeV in 3H (4He) and account for ~37% of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians. The wave functions of nuclei are not significantly changed by these effects.

  15. Use of quantum dot-conjugated antibodies to study intracellular cancer biomarkers in living and fixed cells

    Science.gov (United States)

    Ling, Jian

    2008-02-01

    Quantum dots have unique properties for long-term immunofluorescence imaging of molecular activities inside living cells. The key is how to deliver the quantum dot-conjugated antibodies into cells and further allow the antibodies freely move inside cells to bind target molecules. This study investigated the feasibility of using Pep-1, a cell penetration protein, to facilitate the internalization of quantum dot-conjugated antibodies for the labeling of two intracellular cervical cancer biomarkers: p16 and Mcm5. Quantum dots were directly conjugated with the antibodies to p16 and Mcm5 and, they were able to stain fixed cells and to differentiate biomarker positive and negative cells. The non-covalent binding between the conjugates and Pep-1 peptides allows the quick internalization of the quantum dot-conjugated antibodies into living cells. The internalized conjugates were concentrated in the perinuclear regions of the biomarker-positive HeLa cells. In the biomarker negative Um-Uc-3 cells, however, the conjugates concentrated in juxtaneclear region. Cells bearing with quantum dots still go through the mitosis process. Although the study indicates many questions need to be answered and many problems need to be solved, the use of cell penetration peptide is a promising method for the intracellular labeling of living cell molecules using quantum dots.

  16. A study of specific features of the electronic spectrum of quantum dots in CdSe semiconductor

    Science.gov (United States)

    Mikhailov, A. I.; Kabanov, V. F.; Gorbachev, I. A.; Glukhovskoi, E. G.

    2016-08-01

    Monolayers of CdSe/CdS/ZnS quantum dots (QDs) formed on the aqueous subphase and transferred to solid substrates by the Langmuir-Blodgett method have been studied. The samples obtained were examined by transmission electron microscopy, atomic-force microscopy, and scanning tunnel microscopy. The structure of the QD monolayer obtained on the substrate was analyzed. Specific features of the electronic spectrum of the quantum objects formed in the samples under study were determined.

  17. The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine

    DEFF Research Database (Denmark)

    Gordon, Keith C; McGoverin, Cushla M; Strachan, Clare J

    2007-01-01

    A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed....... The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties....

  18. A search for lowest energy structures of ZnS quantum dots: Genetic algorithm tight-binding study.

    Science.gov (United States)

    Pal, Sougata; Sharma, Rahul; Goswami, Biplab; Sarkar, Pranab; Bhattacharyya, S P

    2009-06-07

    The lowest energy structures of ZnS quantum dots of different sizes have been determined by an unbiased search using genetic algorithm (GA) coupled with the density-functional tight-binding method. The GA search converges to a rather new ringlike configurations of ZnS quantum dots. We have studied the structural, electronic, and optical properties of these ringlike clusters and compared these properties with those of other reported structures of ZnS quantum dots, namely, hollow, zinc-blende, wurtzite, and rocksalt structures.

  19. NATO Advanced Study Institute on Instabilities and Chaos in Quantum Optics

    CERN Document Server

    Arecchi, F; Lugiato, L; Instabilities and Chaos in Quantum Optics II

    1988-01-01

    This volume contains tutorial papers from the lectures and seminars presented at the NATO Advanced Study Institute on "Instabilities and Chaos in Quantum Optics", held at the "Il Ciocco" Conference Center, Castelvecchio Pascoli, Lucca, Italy, June 28-July 7, 1987. The title of the volume is designated Instabilities and Chaos in Quantum Optics II, because of the nearly coincident publication of a collection of articles on research in this field edited by F.T. Arecchi and R.G. Harrison [Instabilities and Chaos in Quantum Optics, (Springer, Berlin, 1987) 1. That volume provides more detailed information about some of these topics. Together they will serve as a comprehensive and tutorial pair of companion volumes. This school was directed by Prof. Massimo Inguscio, of the Department of Physics, University of Naples, Naples, Italy to whom we express our gratitude on behalf of all lecturers and students. The Scientific Advisory Committee consisted of N.B. Abraham of Bryn Mawr College; F.T. Arecchi of the National I...

  20. Quasi-equilibrium states in thermotropic liquid crystals studied by multiple quantum NMR

    CERN Document Server

    Buljubasich, L; Acosta, R H; Bonin, C J; alez, C E Gonz\\'; Zamar, R C

    2010-01-01

    We study the nature of the quasiinvariants in nematic 5CB and measure their relaxation times by encoding the multiple quantum coherences of the states following the JB pulse pair on two orthogonal bases, Z and X. The experiments were also performed in powder adamantane at 301 K which is used as a reference compound having only one dipolar quasiinvariant. We show that the evolution of the quantum states during the build up of the quasi-equilibrium state in 5CB prepared under the S condition is similar to the case of adamantane and that their quasi-equilibrium density operators have the same tensor structure. In contrast, the second constant of motion, whose explicit operator form is not known, involves a richer composition of multiple quantum coherences on the X basis of even order, in consistency with the truncation inherent in its definition. We exploited the exclusive presence coherences 4, 6, 8, besides 0 and 2 under the W condition to measure the spin-lattice relaxation time T_{W} accurately, so avoiding ...

  1. Photostable epoxy polymerized carbon quantum dots luminescent thin films and the performance study

    Science.gov (United States)

    Zhang, Chang; Du, Lei; Liu, Cui; Li, Yunchuan; Yang, ZhenZhen; Cao, Yuan-Cheng

    High photostable epoxy polymerized carbon quantum dots (C-dots) luminescent thin films were prepared and their performances were compared with the CdTe quantum dots (QDs). First, water soluble C-dots (λem = 543.60 nm) were synthesized. Poly (ethylene glycol) diglycidyl ether (PEG) and diaminooctane were used as the polymer matrix to make the epoxy resin films. FT-IR spectra showed that there were vibration at 3448 cm-1 and 1644 cm-1 which contributed to -OH and -NH respectively. SEM observations showed that the polymerizations of the films were uniform and there were no structure defects. Mechanical tests showed the tensile modulus of C-dots composite films were 4.6, 4.9, 6.4 and 7.8 MPa respectively with corresponding 0%, 1%, 2% and 5% mass fraction of C-dots, while the tensile modulus of CdTe QDs films were 4.6 MPa under the same mass fraction of CdTe QDs. Compared with semiconductor QDs, the decay of quantum yield were 5% and 10% for the C-dots and CdTe QDs, respectively. The pictures in the continuous irradiation of 48 h showed that the C-dots film was more photostable. This study provides much helpful and profound towards the fluorescent enhancement films in the field of flexible displays.

  2. Modelling CH+ in the ISM: impact of new quantum depletion rates on evolutionary studies

    CERN Document Server

    Bovino, S; Tacconi, M; Gianturco, F A

    2013-01-01

    We present new, accurate quantum calculations of the reaction rates of methyldyne depleted by hydrogen atoms for temperature ranging from 10 K to 1000 K. Although a wide range of calculations have been presented over the years on the chemistry of CH+, no final assessment for this reaction has been given in the literature. In this study, the negative imaginary potential (NIP) approach, which has been previously shown in other systems to provide accurate results for ionic reactions, was employed to generate quantum reaction cross sections for the depletion path: CH+ + H -> C+ + H2. The relevant rates obtained have been compared with the available experimental data and with various earlier calculations. Our results were found to be in very good agreement with the quantum close-coupling results reported by Warmbier et al. 2011 and also follow the general behaviour found from cold-trap experiment. The new rates have been then included in a sub-network we have chosen from the well-known, extensive UMIST database an...

  3. A quantum dynamics study of the benzopyran ring opening guided by laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Saab, Mohamad, E-mail: mohamad.saab@univ-montp2.fr [CTMM, Institut Charles Gerhardt Montpellier (UMR5253), CC 15001, Université Montpellier 2, F-34095 Montpellier (France); Doriol, Loïc Joubert, E-mail: Loic.Joubert-Doriol@univ-montp2.fr [CTMM, Institut Charles Gerhardt Montpellier (UMR5253), CC 15001, Université Montpellier 2, F-34095 Montpellier (France); Lasorne, Benjamin, E-mail: lasorne@univ-montp2.fr [CTMM, Institut Charles Gerhardt Montpellier (UMR5253), CC 15001, Université Montpellier 2, F-34095 Montpellier (France); Guérin, Stéphane, E-mail: sguerin@u-bourgogne.fr [Département Optique, Interaction Matière-Rayonnement (OMR) (UMR 6303), Université de Bourgogne, F-21078 Dijon (France); Gatti, Fabien, E-mail: gatti@univ-montp2.fr [CTMM, Institut Charles Gerhardt Montpellier (UMR5253), CC 15001, Université Montpellier 2, F-34095 Montpellier (France)

    2014-10-17

    Highlights: • We perform quantum mechanical simulations for the ring-opening of benzopyran. • We develop strategies of control with laser pulses. • We focus on the physics involving the conical intersection. - Abstract: The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of strategies that could help experimentalists to control the photoreactivity vs. photostability ratio (selectivity). In this work we present: (i) a pump–dump technique used to control the photostability, (ii) a two-step strategy to enhance the reactivity of the system: first, a pure vibrational excitation in the electronic ground state that prepares the system and, second, an ultraviolet excitation that brings the system to the first adiabatic electronic state; (iii) finally the effect of a non-resonant pulse (Stark effect) on the dynamics.

  4. A quantum fidelity study of the anisotropic next-nearest-neighbour triangular lattice Heisenberg model.

    Science.gov (United States)

    Thesberg, Mischa; Sørensen, Erik S

    2014-10-22

    Ground- and excited-state quantum fidelities in combination with generalized quantum fidelity susceptibilites, obtained from exact diagonalizations, are used to explore the phase diagram of the anisotropic next-nearest-neighbour triangular Heisenberg model. Specifically, the J'-J2 plane of this model, which connects the J1-J2 chain and the anisotropic triangular lattice Heisenberg model, is explored using these quantities. Through the use of a quantum fidelity associated with the first excited-state, in addition to the conventional ground-state fidelity, the BKT-type transition and Majumdar-Ghosh point of the J1-J2 chain (J'=0) are found to extend into the J'-J2 plane and connect with points on the J2=0 axis thereby forming bounded regions in the phase diagram. These bounded regions are then explored through the generalized quantum fidelity susceptibilities χρ, χ₁₂₀°, χD and χCAF which are associated with the spin stiffness, 120° spiral order parameter, dimer order parameter and collinear antiferromagnetic order parameter respectively. These quantities are believed to be extremely sensitive to the underlying phase and are thus well suited for finite-size studies. Analysis of the fidelity susceptibilities suggests that the J', J2≪J phase of the anisotropic triangular model is either a collinear antiferromagnet or possibly a gapless disordered phase that is directly connected to the Luttinger phase of the J1-J2 chain. Furthermore, the outer region is dominated by incommensurate spiral physics as well as dimer order.

  5. A comparative study on the edge states in phosphorene quantum dots and rings

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Z.T., E-mail: jiangzhaotan@bit.edu.cn; Liang, F.X.; Zhang, X.D.

    2017-01-30

    Using the tight-binding Hamiltonian approach, we comparatively investigate the energy spectrums of triangular zigzag phosphorene quantum dots (PQDs) and rings (PQRs), as well as their potential applications. In comparison with the outer edge states in the PQD, new extra inner edge states can be produced in the PQR by its internal hole. A transition from the uncoupled to coupled edge states can be induced by decreasing the width between the outer and inner edges of the PQR. Also, the edge states in PQD/PQR are all anisotropically localized in one side, rather than three sides as in triangular graphene quantum dots (QDs) and rings (QRs). Furthermore, the PQD/PQR energy levels can be anisotropically manipulated by the external electric fields and strains, clearly demonstrating their potential applications in field effect transistors or electromechanical devices. In the meanwhile, we also consider the electron probability distributions corresponding to the different energy levels, clearly exposing the characteristics of the PQD/PQR energy levels. The comparison between the asymmetrical triangular PQDs/PQRs and the symmetrical triangular QDs/QRs in graphene should be instructive for understanding the similar triangular QDs/QRs in other two-dimensional layered materials, as well as other types of QDs/QRs of different shapes. - Highlights: • We make a comparative study on the energy levels of the phosphorene quantum dots and rings. • The energy levels can be anisotropically controlled by the electric field and the strains, different from those in graphene counterparts. • The edge states in phosphorene triangular quantum dot and rings are anisotropic. • A helpful reference for understanding phosphorene nanostructures of other shapes and designing devices.

  6. Quantum Entropy and Its Applications to Quantum Communication and Statistical Physics

    Directory of Open Access Journals (Sweden)

    Masanori Ohya

    2010-05-01

    Full Text Available Quantum entropy is a fundamental concept for quantum information recently developed in various directions. We will review the mathematical aspects of quantum entropy (entropies and discuss some applications to quantum communication, statistical physics. All topics taken here are somehow related to the quantum entropy that the present authors have been studied. Many other fields recently developed in quantum information theory, such as quantum algorithm, quantum teleportation, quantum cryptography, etc., are totally discussed in the book (reference number 60.

  7. Quantum information processing in nanostructures Quantum optics; Quantum computing

    CERN Document Server

    Reina-Estupinan, J H

    2002-01-01

    Since information has been regarded os a physical entity, the field of quantum information theory has blossomed. This brings novel applications, such as quantum computation. This field has attracted the attention of numerous researchers with backgrounds ranging from computer science, mathematics and engineering, to the physical sciences. Thus, we now have an interdisciplinary field where great efforts are being made in order to build devices that should allow for the processing of information at a quantum level, and also in the understanding of the complex structure of some physical processes at a more basic level. This thesis is devoted to the theoretical study of structures at the nanometer-scale, 'nanostructures', through physical processes that mainly involve the solid-state and quantum optics, in order to propose reliable schemes for the processing of quantum information. Initially, the main results of quantum information theory and quantum computation are briefly reviewed. Next, the state-of-the-art of ...

  8. Surprising quantum bounces

    CERN Document Server

    Nesvizhevsky, Valery

    2015-01-01

    This unique book demonstrates the undivided unity and infinite diversity of quantum mechanics using a single phenomenon: quantum bounces of ultra-cold particles. Various examples of such "quantum bounces" are: gravitational quantum states of ultra-cold neutrons (the first observed quantum states of matter in a gravitational field), the neutron whispering gallery (an observed matter-wave analog of the whispering gallery effect well known in acoustics and for electromagnetic waves), and gravitational and whispering gallery states for anti-matter atoms that remain to be observed. These quantum states are an invaluable tool in the search for additional fundamental short-range forces, for exploring the gravitational interaction and quantum effects of gravity, for probing physics beyond the standard model, and for furthering studies into the foundations of quantum mechanics, quantum optics, and surface science.

  9. The Forbidden Quantum Adder

    CERN Document Server

    Alvarez-Rodriguez, U; Lamata, L; Solano, E

    2014-01-01

    Addition plays a central role in mathematics and physics, while adders are ubiquitous devices in computation and electronics. In this sense, usual sum operations can be realized by classical Turing machines and also, with a suitable algorithm, by quantum Turing machines. Moreover, the sum of state vectors in the same Hilbert space, known as quantum superposition, is at the core of quantum physics. In fact, entanglement and the promised exponential speed-up of quantum computing are based on such superpositions. Here, we consider the existence of a quantum adder, defined as a unitary operation mapping two unknown quantum states encoded in different quantum systems onto their sum codified in a single one. The surprising answer is that this quantum adder is forbidden and it has the quantum cloning machine as a special case. This no-go result is of fundamental nature and its deep implications should be further studied.

  10. Controlling Quantum Information

    CERN Document Server

    Landahl, A J

    2002-01-01

    Quantum information science explores ways in which quantum physical laws can be harnessed to control the acquisition, transmission, protection, and processing of information. This field has seen explosive growth in the past several years from progress on both theoretical and experimental fronts. Essential to this endeavor are methods for controlling quantum information. In this thesis, I present three new approaches for controlling quantum information. First, I present a new protocol for continuously protecting unknown quantum states from noise. This protocol combines and expands ideas from the theories of quantum error correction and quantum feedback control. The result can outperform either approach by itself. I generalize this protocol to all known quantum stabilizer codes, and study its application to the three-qubit repetition code in detail via Monte Carlo simulations. Next, I present several new protocols for controlling quantum information that are fault-tolerant. These protocols require only local qu...

  11. Theoretical Study and Estimation of Recombination Rate and Photocurrent of Quantum Dot Solar Cell using Homotopy Analysis

    Directory of Open Access Journals (Sweden)

    B. Murali Babu

    2015-03-01

    Full Text Available The objective of this study is to develop the numerical model of InGaAs QD solar cell to describe the device characteristics. The developed model is based on Homotopy analysis which provides self-consistent and nonlinear solutions to 3D Poisson and Schrodinger equations. The exact potential and energy profile of the quantum dot accounts for the estimation of current under dark condition. The model is used in photocurrent determination of quantum dot solar cell under 1 Sun, 1.5 AM condition over a range of various solar cell parameters such as optical generation life time, quantum dot concentration and number of quantum dot layer. The quantum wavelength and quantum dot layers are used to calculate the photocurrent, recombination rate and conversion efficiency. The photocurrent has achieved its superiority with optimum quantum dot layers and wavelength. The results obtained show that the photocurrent is strongly sensitive to the above dependences and a good agreement with the experimental results was evidenced.

  12. Full dimensional quantum scattering study of the H2 + CN reaction

    Indian Academy of Sciences (India)

    S Bhattacharya; A Kirwai; Aditya N Panda; H-D Meyer

    2012-01-01

    Exact wave packet calculations are carried out to investigate the effect of vibrational excitation of the reagent bonds on the dynamics of the CN + H2 → HCN + H process using the multiconfiguration time-dependent Hartree algorithm. The results are compared to the approximate theoretical and the available experimental results. The differences between the results of the theoretical studies are discussed from the point of view of an approximate or exact kinetic energy operator used in the quantum mechanical studies. Deviations between exact theoretical and experimental results points to the inaccuracies of the potential energy surface used.

  13. Photoluminescence studies of individual and few GaSb/GaAs quantum rings

    Directory of Open Access Journals (Sweden)

    M. P. Young

    2014-11-01

    Full Text Available We present optical studies of individual and few GaSb quantum rings embedded in a GaAs matrix. Contrary to expectation for type-II confinement, we measure rich spectra containing sharp lines. These lines originate from excitonic recombination and are observed to have resolution-limited full-width at half maximum of 200 μeV. The detail provided by these measurements allows the characteristic type-II blueshift, observed with increasing excitation power, to be studied at the level of individual nanostructures. These findings are in agreement with hole-charging being the origin of the observed blueshift.

  14. Photoluminescence studies of individual and few GaSb/GaAs quantum rings

    Energy Technology Data Exchange (ETDEWEB)

    Young, M. P.; Woodhead, C. S.; Roberts, J.; Noori, Y. J.; Noble, M. T.; Krier, A.; Hayne, M.; Young, R. J., E-mail: aip@r-j-y.com [Department of Physics, Lancaster University, LA1 4YB (United Kingdom); Smakman, E. P.; Koenraad, P. M. [Department of Applied Physics, Eindhoven University of Technology (Netherlands)

    2014-11-15

    We present optical studies of individual and few GaSb quantum rings embedded in a GaAs matrix. Contrary to expectation for type-II confinement, we measure rich spectra containing sharp lines. These lines originate from excitonic recombination and are observed to have resolution-limited full-width at half maximum of 200 μeV. The detail provided by these measurements allows the characteristic type-II blueshift, observed with increasing excitation power, to be studied at the level of individual nanostructures. These findings are in agreement with hole-charging being the origin of the observed blueshift.

  15. Photoacoustic Study of CdS QDs for Application in Quantum-Dot-Sensitized Solar Cells

    OpenAIRE

    Abdallah, S.; N. Al-Hosiny; Ali Badawi

    2012-01-01

    The optical properties and photovoltaic characterization of CdS quantum dots sensitized solar cells (QDSSCs) were studied. CdS QDs were prepared by the chemical solution deposition (CD) technique. Photoacoustic spectroscopy (PA) was employed to study the optical properties of the prepared samples. The sizes of the CdS QDs were estimated from transmission electron microscope (TEM) micrographs gives radii ranged from 1.57 to 1.92 nm. The current density-voltage (J-V) characteristic curves of th...

  16. Quantum computing

    OpenAIRE

    Li, Shu-Shen; Long, Gui-lu; Bai, Feng-Shan; Feng, Song-Lin; Zheng, Hou-Zhi

    2001-01-01

    Quantum computing is a quickly growing research field. This article introduces the basic concepts of quantum computing, recent developments in quantum searching, and decoherence in a possible quantum dot realization.

  17. Active quantum walks: a framework for quantum walks with adiabatic quantum evolution

    Science.gov (United States)

    Wu, Nan; Song, Fangmin; Li, Xiangdong

    2016-05-01

    We study a new methodology for quantum walk based algorithms. Different from the passive quantum walk, in which a walker is guided by a quantum walk procedure, the new framework that we developed allows the walker to move by an adiabatic procedure of quantum evolution, as an active way. The use of this active quantum walk is helpful to develop new quantum walk based searching and optimization algorithms.

  18. Study of Nash equilibrium by increasing game parameters in 3-player quantum game

    Directory of Open Access Journals (Sweden)

    H Goudarzi

    2013-03-01

    Full Text Available  Using the quantum game formalism in 3-player system, we calculate the Nash equilibrium in quantum Prisoners’ Dilemma by increasing parameters of unitary operator. Since, the entanglement plays an important role in quantum states of particles quantum game, actually its effect on the obtained results of Nash equilibrium is investigated. It is shown that increasing the parameters enhances the game payoff function.

  19. Quantum criticality from Fisher information

    Science.gov (United States)

    Song, Hongting; Luo, Shunlong; Fu, Shuangshuang

    2017-04-01

    Quantum phase transition is primarily characterized by a qualitative sudden change in the ground state of a quantum system when an external or internal parameter of the Hamiltonian is continuously varied. Investigating quantum criticality using information-theoretic methods has generated fruitful results. Quantum correlations and fidelity have been exploited to characterize the quantum critical phenomena. In this work, we employ quantum Fisher information to study quantum criticality. The singular or extremal point of the quantum Fisher information is adopted as the estimated thermal critical point. By a significant model constructed in Quan et al. (Phys Rev Lett 96: 140604, 2006), the effectiveness of this method is illustrated explicitly.

  20. Study of optical non-linear properties of a constant total effective length multiple quantum wells system

    Energy Technology Data Exchange (ETDEWEB)

    Solaimani, M.; Morteza, Izadifard [Faculty of Physics, Shahrood University of technology, Shahrood (Iran, Islamic Republic of); Arabshahi, H., E-mail: arabshahi@um.ac.ir [Department of Physics, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Physics Department, Payame Noor University, P.O. Box 19395-3697, Tehran (Iran, Islamic Republic of); Reza, Sarkardehi Mohammad [Physics Department, Al-Zahra University, Vanak, Tehran (Iran, Islamic Republic of)

    2013-02-15

    In this work, we have studied the effect of the number of the wells, in a multiple quantum wells structure with constant total effective length, on the optical properties of multiple quantum wells like the absorption coefficient and the refractive index by means of compact density matrix approach. GaAs/Al{sub x}Ga{sub (1-x)}As multiple quantum wells systems was selected as an example. Besides, the effect of varying number of wells on the subband energies, wave functions, number of bound states, and the Fermi energy have been also investigated. Our calculation revealed that the number of wells in a multiple quantum well is a criterion with which we can control the amount of nonlinearity. This study showed that for the third order refractive index change there is two regimes of variations and the critical well number was six. In our calculations, we have used the same wells and barrier thicknesses to construct the multiple quantum wells system. - Highlights: Black-Right-Pointing-Pointer OptiOptical Non-Linear. Black-Right-Pointing-Pointer Total Effective Length. Black-Right-Pointing-Pointer Multiple Quantum Wells System - genetic algorithm Black-Right-Pointing-Pointer Schroedinger equation solution. Black-Right-Pointing-Pointer Nanostructure.

  1. A quantum-quantum Metropolis algorithm.

    Science.gov (United States)

    Yung, Man-Hong; Aspuru-Guzik, Alán

    2012-01-17

    The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature.

  2. Magneto-acoustic study near the quantum critical point of the frustrated quantum antiferromagnet Cs2CuCl4

    Science.gov (United States)

    Cong, P. T.; Postulka, L.; Wolf, B.; van Well, N.; Ritter, F.; Assmus, W.; Krellner, C.; Lang, M.

    2016-10-01

    Magneto-acoustic investigations of the frustrated triangular-lattice antiferromagnet Cs2CuCl4 were performed for the longitudinal modes c11 and c33 in magnetic fields along the a-axis. The temperature dependence of the sound velocity at zero field shows a mild softening at low temperature and displays a small kink-like anomaly at TN. Isothermal measurements at T sound attenuation α reveal two closely spaced features of different characters on approaching the material's quantum-critical point (QCP) at Bs ≈ 8.5 T for B || a. The peak at slightly lower fields remains sharp down to the lowest temperature and can be attributed to the ordering temperature TN(B). The second anomaly, which is rounded and which becomes reduced in size upon cooling, is assigned to the material's spin-liquid properties preceding the long-range antiferromagnetic ordering with decreasing temperature. These two features merge upon cooling suggesting a coincidence at the QCP. The elastic constant at lowest temperatures of our experiment at 32 mK can be well described by a Landau free energy model with a very small magnetoelastic coupling constant G/kB ≈ 2.8 K. The applicability of this classical model indicates the existence of a small gap in the magnetic excitation spectrum which drives the system away from quantum criticality.

  3. Quantum Mechanics

    Science.gov (United States)

    Mandl, F.

    1992-07-01

    The Manchester Physics Series General Editors: D. J. Sandiford; F. Mandl; A. C. Phillips Department of Physics and Astronomy, University of Manchester Properties of Matter B. H. Flowers and E. Mendoza Optics Second Edition F. G. Smith and J. H. Thomson Statistical Physics Second Edition F. Mandl Electromagnetism Second Edition I. S. Grant and W. R. Phillips Statistics R. J. Barlow Solid State Physics Second Edition J. R. Hook and H. E. Hall Quantum Mechanics F. Mandl Particle Physics Second Edition B. R. Martin and G. Shaw The Physics of Stars Second Edition A. C. Phillips Computing for Scientists R. J. Barlow and A. R. Barnett Quantum Mechanics aims to teach those parts of the subject which every physicist should know. The object is to display the inherent structure of quantum mechanics, concentrating on general principles and on methods of wide applicability without taking them to their full generality. This book will equip students to follow quantum-mechanical arguments in books and scientific papers, and to cope with simple cases. To bring the subject to life, the theory is applied to the all-important field of atomic physics. No prior knowledge of quantum mechanics is assumed. However, it would help most readers to have met some elementary wave mechanics before. Primarily written for students, it should also be of interest to experimental research workers who require a good grasp of quantum mechanics without the full formalism needed by the professional theorist. Quantum Mechanics features: A flow diagram allowing topics to be studied in different orders or omitted altogether. Optional "starred" and highlighted sections containing more advanced and specialized material for the more ambitious reader. Sets of problems at the end of each chapter to help student understanding. Hints and solutions to the problems are given at the end of the book.

  4. Hole emission from Ge/Si quantum dots studied by time-resolved capacitance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kapteyn, C.M.A.; Lion, M.; Heitz, R.; Bimberg, D. [Technische Univ. Berlin (Germany). Inst. fuer Festkoerperphysik; Miesner, C.; Asperger, T.; Brunner, K.; Abstreiter, G. [Technische Univ. Muenchen, Garching (Germany). Walter-Schottky-Inst. fuer Physikalische Grundlagen der Halbleiterelektronik

    2001-03-01

    Emission of holes from self-organized Ge quantum dots (QDs) embedded in Si Schottky diodes is studied by time-resolved capacitance spectroscopy (DLTS). The DLTS signal is rather broad and depends strongly on the filling and detection bias conditions. The observed dependence is interpreted in terms of carrier emission from many-hole states of the QDs. The activation energies obtained from the DLTS measurements are a function of the amount of stored charge and the position of the Fermi level in the QDs. (orig.)

  5. A computational quantitative structure-activity relationship study of carbamate anticonvulsants using quantum pharmacological methods.

    Science.gov (United States)

    Knight, J L; Weaver, D F

    1998-10-01

    A pattern recognition quantitative structure-activity relationship (QSAR) study has been performed to determine the molecular features of carbamate anticonvulsants which influence biological activity. Although carbamates, such as felbamate, have been used to treat epilepsy, their mechanisms of efficacy and toxicity are not completely understood. Quantum and classical mechanics calculations have been exploited to describe 46 carbamate drugs. Employing a principal component analysis and multiple linear regression calculations, five crucial structural descriptors were identified which directly relate to the bioactivity of the carbamate family. With the resulting mathematical model, the biological activity of carbamate analogues can be predicted with 85-90% accuracy.

  6. Study of Tachyon Warm Intermediate and Logamediate Inflationary Universe from Loop Quantum Cosmological Perspective

    Science.gov (United States)

    Das Mandal, Jyotirmay; Debnath, Ujjal

    2016-08-01

    We have studied the tachyon intermediate and logamediate warm inflation in loop quantum cosmological background by taking the dissipative co-efficient Γ = Γ0 (where Γ0 is a constant) in “intermediate” inflation and Γ = V(ϕ), (where V(ϕ) is the potential of tachyonic field) in “logamediate” inflation. We have assumed slow-roll condition to construct scalar field ϕ, potential V, N-folds, etc. Various slow-roll parameters have also been obtained. We have analyzed the stability of this model through graphical representations.

  7. Formation and thermodynamics of gaseous germanium and tin vanadates: a mass spectrometric and quantum chemical study.

    Science.gov (United States)

    Shugurov, S M; Panin, A I; Lopatin, S I; Emelyanova, K A

    2015-06-07

    The stabilities of gaseous germanium and tin vanadates were confirmed by high temperature mass spectrometry, and its structures were determined by quantum chemical calculations. A number of gas-phase reactions involving these gaseous salts were studied. On the basis of the equilibrium constants, the standard formation enthalpies of gaseous GeV2O6 (-1520 ± 42 kJ mol(-1)) and SnV2O6 (-1520 ± 43 kJ mol(-1)) were determined at a temperature of 298 K.

  8. Experimental Study on Practical Quantum Key Distribution Scheme with Time-Multiplexed Technique

    Institute of Scientific and Technical Information of China (English)

    HUANG Yu-Xian; HU Hua-Peng; LIANG Rui-Sheng; LU Yi-Qun; WANG Jin-Dong; LU Wei

    2008-01-01

    We present a scheme that is capable of detecting photon numbers during the quantum key distribution (QKD) based on an improved differential phase shift (DPS) system without Trojan horse attack. A time-multiplexed detector (TMD) is set in for the photon-number resolution. Two fibre loops are used for detecting photon numbers as well as distributing keys. The long-term stabilization is guaranteed by two Faraday mirrors (FM) at Bob's site to automatically compensate for polarization defect. Our experimental study (90km QKD is completed) indicates that such a system is stable and secure which nearly reaches the performance of a single photon scheme.

  9. Complete study of excitonic fine-structure splitting in GaN/AlN quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Hoenig, Gerald; Winkelnkemper, Momme; Schliwa, Andrei; Hoffmann, Axel; Bimberg, Dieter [Institut fuer Festkoerperphysik, Technische Universitaet Berlin (Germany); Kindel, Christian [Institut fuer Festkoerperphysik, Technische Universitaet Berlin (Germany); Research Center for Advanced Science and Technology, University of Tokyo (Japan); Kako, Satoshi [Institute for Nano Quantum Information Electronics, University of Tokyo (Japan); Kawano, Takeshi; Oishi, Hiroaki [Research Center for Advanced Science and Technology, University of Tokyo (Japan); Arakawa, Yasuhiko [Research Center for Advanced Science and Technology, University of Tokyo (Japan); Institute for Nano Quantum Information Electronics, University of Tokyo (Japan); Institute of Industrial Science, University of Tokyo, Komaba, Meguro, Tokyo (Japan)

    2010-07-01

    A detailed understanding of the excitonic fine structure in quantum dots (QDs) is indispensable for their use in quantum cryptography devices. While the fine structure in As-based QDs has been studied extensively, there is a lack of such investigations for N-based QDs, which might operate at room temperature. We present the first complete study of excitonic fine-structure splitting (FSS) in GaN/AlN QDs. Our experimental studies reveal a huge FSS of up to 7 meV with a strong dependence on the emission energy inverse to that in As-based QDs. Our theoretical studies, performed with a configuration-interaction method based on realistic 8-band-k.p Hartree-Fock states, confirm the experimental results and identify the origin of FSS as lattice strain induced. Based on our results it is possible to induce a strain gradient (by micro mechanic techniques or structuring methods), which will reduce the FSS to zero for the emission of entangled photon pairs.

  10. Simulation of quantum computers

    NARCIS (Netherlands)

    De Raedt, H; Michielsen, K; Hams, AH; Miyashita, S; Saito, K; Landau, DP; Lewis, SP; Schuttler, HB

    2001-01-01

    We describe a simulation approach to study the functioning of Quantum Computer hardware. The latter is modeled by a collection of interacting spin-1/2 objects. The time evolution of this spin system maps one-to-one to a quantum program carried out by the Quantum Computer. Our simulation software con

  11. Quantum Extended Supersymmetries

    CERN Document Server

    Grigore, D R; Grigore, Dan Radu; Scharf, Gunter

    2003-01-01

    We analyse some quantum multiplets associated with extended supersymmetries. We study in detail the general form of the causal (anti)commutation relations. The condition of positivity of the scalar product imposes severe restrictions on the (quantum) model. It is problematic if one can find out quantum extensions of the standard model with extended supersymmetries.

  12. Quantum repeated games revisited

    CERN Document Server

    Frackiewicz, Piotr

    2011-01-01

    We present a scheme for playing quantum repeated 2x2 games based on the Marinatto and Weber's approach to quantum games. As a potential application, we study twice repeated Prisoner's Dilemma game. We show that results not available in classical game can be obtained when the game is played in the quantum way. Before we present our idea, we comment on the previous scheme of playing quantum repeated games.

  13. Quantum Hamiltonian Complexity

    OpenAIRE

    2014-01-01

    Constraint satisfaction problems are a central pillar of modern computational complexity theory. This survey provides an introduction to the rapidly growing field of Quantum Hamiltonian Complexity, which includes the study of quantum constraint satisfaction problems. Over the past decade and a half, this field has witnessed fundamental breakthroughs, ranging from the establishment of a "Quantum Cook-Levin Theorem" to deep insights into the structure of 1D low-temperature quantum systems via s...

  14. Quantum invariants a study of knots, 3-manifolds, and their sets

    CERN Document Server

    Ohtsuki, Tomotada

    2002-01-01

    This book provides an extensive and self-contained presentation of quantum and related invariants of knots and 3-manifolds. Polynomial invariants of knots, such as the Jones and Alexander polynomials, are constructed as quantum invariants, i.e. invariants derived from representations of quantum groups and from the monodromy of solutions to the Knizhnik-Zamolodchikov equation. With the introduction of the Kontsevich invariant and the theory of Vassiliev invariants, the quantum invariants become well-organized. Quantum and perturbative invariants, the LMO invariant, and finite type invariants of

  15. Quantum Distinction: Quantum Distinctiones!

    OpenAIRE

    Zeps, Dainis

    2009-01-01

    10 pages; How many distinctions, in Latin, quantum distinctiones. We suggest approach of anthropic principle based on anthropic reference system which should be applied equally both in theoretical physics and in mathematics. We come to principle that within reference system of life subject of mathematics (that of thinking) should be equated with subject of physics (that of nature). For this reason we enter notions of series of distinctions, quantum distinction, and argue that quantum distinct...

  16. Quantum Robots and Environments

    CERN Document Server

    Benioff, P

    1998-01-01

    Quantum robots and their interactions with environments of quantum systems are described and their study justified. A quantum robot is a mobile quantum system that includes a quantum computer and needed ancillary systems on board. Quantum robots carry out tasks whose goals include specified changes in the state of the environment or carrying out measurements on the environment. Each task is a sequence of alternating computation and action phases. Computation phase activities include determination of the action to be carried out in the next phase and possible recording of information on neighborhood environmental system states. Action phase activities include motion of the quantum robot and changes of neighborhood environment system states. Models of quantum robots and their interactions with environments are described using discrete space and time. To each task is associated a unitary step operator T that gives the single time step dynamics. T = T_{a}+T_{c} is a sum of action phase and computation phase step ...

  17. Quantum physics for dummies

    CERN Document Server

    Holzner, Steve

    2013-01-01

    Quantum Physics For Dummies, Revised Edition helps make quantum physics understandable and accessible. From what quantum physics can do for the world to understanding hydrogen atoms, readers will get complete coverage of the subject, along with numerous examples to help them tackle the tough equations. Compatible with classroom text books and courses, Quantum Physics For Dummies, Revised Edition lets students study at their own paces and helps them prepare for graduate or professional exams. Coverage includes: The Schrodinger Equation and its Applications The Foundations of Quantum Physics Vector Notation Spin Scattering Theory, Angular Momentum, and more From the Back Cover Your plain-English guide to understanding and working with the micro world Quantum physics -- also called quantum mechanics or quantum field theory -- can be daunting for even the most dedicated student or enthusiast of science, math, or physics. This friendly, concise guide makes this challenging subject understandable and accessible, fr...

  18. Numerical study of ion acoustic shock waves in dense quantum plasma

    Energy Technology Data Exchange (ETDEWEB)

    Hanif, M.; Mirza, Arshad M. [Theoretical Plasma Physics Group, Department of Physics, Quaid-e-Azam University, Islamabad 45320 (Pakistan); Ali, S.; Mukhtar, Q., E-mail: qaisarm@ncp.edu.pk [National Center for Physics, Quaid-e-Azam University Campus, Shahdra Valley Road, Islamabad 44000 (Pakistan)

    2014-03-15

    Two fluid quantum hydrodynamic equations are solved numerically to investigate the propagation characteristics of ion acoustic shock waves in an unmagnetized dense quantum plasma, whose constituents are the electrons and ions. For this purpose, we employ the standard finite difference Lax Wendroff and relaxation methods, to examine the quantum effects on the profiles of shock potential, the electron/ion number densities, and velocity even for quantum parameter at H = 2. The effects of the latter vanish in a weakly non-linear limit while obeying the KdV theory. It is shown that the evolution of the wave depends sensitively on the plasma density and the quantum parameter. Numerical results reveal that the kinks or oscillations are pronounced for large values of quantum parameter, especially at H = 2. Our results should be important to understand the shock wave excitations in dense quantum plasmas, white dwarfs, neutron stars, etc.

  19. A Study of Quantum Error Correction by Geometric Algebra and Liquid-State NMR Spectroscopy

    CERN Document Server

    Sharf, Y; Somaroo, S S; Havel, T F; Knill, E H; Laflamme, R; Sharf, Yehuda; Cory, David G.; Somaroo, Shyamal S.; Havel, Timothy F.; Knill, Emanuel; Laflamme, Raymond

    2000-01-01

    Quantum error correcting codes enable the information contained in a quantum state to be protected from decoherence due to external perturbations. Applied to NMR, quantum coding does not alter normal relaxation, but rather converts the state of a ``data'' spin into multiple quantum coherences involving additional ancilla spins. These multiple quantum coherences relax at differing rates, thus permitting the original state of the data to be approximately reconstructed by mixing them together in an appropriate fashion. This paper describes the operation of a simple, three-bit quantum code in the product operator formalism, and uses geometric algebra methods to obtain the error-corrected decay curve in the presence of arbitrary correlations in the external random fields. These predictions are confirmed in both the totally correlated and uncorrelated cases by liquid-state NMR experiments on 13C-labeled alanine, using gradient-diffusion methods to implement these idealized decoherence models. Quantum error correcti...

  20. Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

    Science.gov (United States)

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2016-09-15

    Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

  1. Time-Resolved Photoluminescence Studies of InGaN/AlGaN Multiple Quantum Wells

    Science.gov (United States)

    Zeng, K. C.; Smith, M.; Lin, J. Y.; Jiang, H. X.; Robert, J. C.; Piner, E. L.; McIntosh, F. G.; Bahbahani, M.; Bedair, S. M.; Zavada, J.

    1997-03-01

    Picosecond time-resolved photoluminescence (PL) spectroscopy has been employed to study the dynamic processes of optical transitions in InGaN/AlGaN multiple quantum wells (MQW) grown by metal-organic chemical vapor deposition (MOCVD). The dynamical behavior of the PL emission reveals that the main emission line in these MQW is the combination of the localized exciton and a band-to-impurity emission lines. The spectral lineshape and the recombination dynamics of the localized exciton and of the band-to-impurity transitions have been systematically investigated at different temperatures and excitation intensities and for MQW with different structures and growth conditions. From these studies, important parameters, including the localization energy and the recombination lifetimes of the localized excitons in InGaN/AlGaN quantum wells, the well width fluctuation, alloy compositions in the well and the barrier materials, and the band offset between InGaN and AlGaN can be deduced. Comparing with time-resolved PL results of InGaN/GaN and GaN/AlGaN MQW, important effects of interface on the optical properties of the III-nitride MQW have been evaluated. Implications of our results to device applications will be discussed.

  2. Photoacoustic Study of CdS QDs for Application in Quantum-Dot-Sensitized Solar Cells

    Directory of Open Access Journals (Sweden)

    S. Abdallah

    2012-01-01

    Full Text Available The optical properties and photovoltaic characterization of CdS quantum dots sensitized solar cells (QDSSCs were studied. CdS QDs were prepared by the chemical solution deposition (CD technique. Photoacoustic spectroscopy (PA was employed to study the optical properties of the prepared samples. The sizes of the CdS QDs were estimated from transmission electron microscope (TEM micrographs gives radii ranged from 1.57 to 1.92 nm. The current density-voltage (J-V characteristic curves of the assembled QDSSCs were measured. Fluorine doped Tin Oxide (FTO substrates were coated with 20 nm-diameter TiO2 nanoparticles (NPs. Presynthesized colloidal CdS quantum dots of different particles size were deposited on the TiO2-coated substrates using direct adsorption (DA method. The FTO counter electrodes were coated with platinum, while the electroelectrolyte containing I-/I-3 redox species was sandwiched between the two electrodes. The short current density (Jsc and efficiency (η increases as the particle size increases. The values of Jsc increases linearly with increasing the intensities of the sun light which indicates the greater sensitivity of the assembled cells.

  3. Numerical and algebraic studies for the control of finite-dimensional quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Sander, Uwe

    2010-11-18

    In this thesis, two aspects of control theory, namely controllability and optimal control, are applied to quantum systems. The presented results are based on group theoretical techniques and numerical studies. By Lie-algebraic analysis, the controllability properties of systems with an arbitrary topology are described and related to the symmetries existing in these systems. We find that symmetry precludes full controllability. Our work investigates well-known control systems and gives rules for the design of new systems. Furthermore, theoretical and numerical concepts are instrumental to studying quantum channels: Their capacities are optimised using gradient flows on the unitary group in order to find counterexamples to a long-established additivity conjecture. The last part of this thesis presents and benchmarks a modular optimal control algorithm known as GRAPE. Numerical tests show how the interplay of its modules can be optimised for higher performance, and how the algorithm performs in comparison to a Krotov-type optimal control algorithm. It is found that GRAPE performs particularly well when aiming for high qualities. (orig.)

  4. Photo physical studies of PVP arrested ZnS quantum dots

    Science.gov (United States)

    Shahi, Ashutosh Kumar; Pandey, Bishnu Kumar; Singh, Bheeshma Pratap; Gupta, Bipin Kumar; Singh, Sukhvir; Gopal, Ram

    2017-03-01

    Monodispersed polyvinylpyrrolidone (PVP) arrested ZnS quantum dots (QDs) having diameter in range 2-5 nm are synthesized by a colloidal precipitation method using PVP as the stabilizing agent. X-ray diffraction (XRD), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), selective area electron diffraction (SAED) and Fourier transform infrared (FT-IR) spectroscopy are probed to investigate the structural information. The optical properties are studied using diffuse UV-visible reflectance and photoluminescence (PL) spectroscopy techniques. TEM images as well as XRD reflection peak broadening indicate the nanometer size particles formation with cubic (sphalerite) phase within the polymer matrix. Optical absorbance studies reveal an excitonic peak at around 310 nm dictates the effect of quantum confinement effect in the ZnS QDs. PL emission spectra for ZnS QDs in PVP exhibit four emission peaks at 382 nm, 414 nm, 480 nm and 527 nm are observed. These excitonic emissions from ZnS QDs are caused by the interstitial sulfur/Zn vacancies and surface states.

  5. Theoretical studies for experimental implementation of quantum computing with trapped ions

    Science.gov (United States)

    Yoshimura, Bryce T.

    Certain quantum many-body physics problems, such as the transverse field Ising model are intractable on a classical computer, meaning that as the number of particles grows, or spins, the amount of memory and computational time required to solve the problem exactly increases faster than a polynomial behavior. However, quantum simulators are being developed to efficiently solve quantum problems that are intractable via conventional computing. Some of the most successful quantum simulators are based on ion traps. Their success depends on the ability to achieve long coherence time, precise spin control, and high fidelity in state preparation. In this work, I present calculations that characterizes the oblate Paul trap that creates two-dimensional Coulomb crystals in a triangular lattice and phonon modes. We also calculate the spin-spin Ising-like interaction that can be generated in the oblate Paul trap using the same techinques as the linear radiofrequency Paul trap. In addition, I discuss two possible challenges that arise in the Penning trap: the effects of defects ( namely when Be+ → BeH+) and the creation of a more uniform spin-spin Ising-like interaction. We show that most properties are not significantly influenced by the appearance of defects, and that by adding two potentials to the Penning trap a more uniform spin-spin Ising-like interaction can be achieved. Next, I discuss techniques tfor preparing the ground state of the Ising-like Hamiltonian. In particular, we explore the use of the bang-bang protocol to prepare the ground state and compare optimized results to conventional adiabatic ramps ( the exponential and locally adiabatic ramp ). The bang-bang optimization in general outperforms the exponential; however the locally adiabatic ramp consistently is somewhat better. However, compared to the locally adiabatic ramp, the bang-bang optimization is simpler to implement, and it has the advantage of providingrovide a simple procedure for estimating the

  6. Effective equations for the quantum pendulum from momentous quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Hector H.; Chacon-Acosta, Guillermo [Universidad Autonoma de Chihuahua, Facultad de Ingenieria, Nuevo Campus Universitario, Chihuahua 31125 (Mexico); Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120 (Mexico)

    2012-08-24

    In this work we study the quantum pendulum within the framework of momentous quantum mechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.

  7. Quantum Degrees of Freedom, Quantum Integrability and Entanglment Generators

    CERN Document Server

    Buric, Nikola

    2010-01-01

    Dynamical algebra notion of quantum degrees of freedom is utilized to study the relation between quantum dynamical integrability and generalized entanglement. It is argued that a quantum dynamical system generates generalized entanglement by internal dynamics if and only if it is quantum non-integrable. Several examples are used to illustrate the relation.

  8. Quantum measurement and entanglement of spin quantum bits in diamond

    NARCIS (Netherlands)

    Pfaff, W.

    2013-01-01

    This thesis presents a set of experiments that explore the possible realisation of a macroscopic quantum network based on solid-state quantum bits. Such a quantum network would allow for studying quantum mechanics on large scales (meters, or even kilometers), and can open new possibilities for

  9. Non-adiabatic geometrical quantum gates in semiconductor quantum dots

    CERN Document Server

    Solinas, P; Zanghì, N; Rossi, F; Solinas, Paolo; Zanardi, Paolo; Zanghì, Nino; Rossi, Fausto

    2003-01-01

    In this paper we study the implementation of non-adiabatic geometrical quantum gates with in semiconductor quantum dots. Different quantum information enconding/manipulation schemes exploiting excitonic degrees of freedom are discussed. By means of the Aharanov-Anandan geometrical phase one can avoid the limitations of adiabatic schemes relying on adiabatic Berry phase; fast geometrical quantum gates can be in principle implemented

  10. Quantum measurement and entanglement of spin quantum bits in diamond

    NARCIS (Netherlands)

    Pfaff, W.

    2013-01-01

    This thesis presents a set of experiments that explore the possible realisation of a macroscopic quantum network based on solid-state quantum bits. Such a quantum network would allow for studying quantum mechanics on large scales (meters, or even kilometers), and can open new possibilities for appli

  11. Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory.

    Science.gov (United States)

    Schwerdtfeger, Christine A; Mazziotti, David A

    2009-06-14

    Quantum phase transitions in N-particle systems can be identified and characterized by the movement of the two-particle reduced density matrix (2-RDM) along the boundary of its N-representable convex set as a function of the Hamiltonian parameter controlling the phase transition [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006)]. For the one-dimensional transverse Ising model quantum phase transitions as well as their finite-lattice analogs are computed and characterized by the 2-RDM movement with respect to the transverse magnetic field strength g. The definition of a 2-RDM "speed" quantifies the movement of the 2-RDM per unit of g, which reaches its maximum at the critical point of the phase transition. For the infinite lattice the convex set of 2-RDMs and the 2-RDM speed are computed from the exact solution of the 2-RDM in the thermodynamic limit of infinite N [P. Pfeuty, Ann. Phys. 57, 79 (1970)]. For the finite lattices we compute the 2-RDM convex set and its speed by the variational 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)] in which approximate ground-state 2-RDMs are calculated without N-particle wave functions by using constraints, known as N-representability conditions, to restrict the 2-RDMs to represent quantum system of N fermions. Advantages of the method include: (i) rigorous lower bounds on the ground-state energies, (ii) polynomial scaling of the calculation with N, and (iii) independence of the N-representability conditions from a reference wave function, which enables the modeling of multiple quantum phases. Comparing the 2-RDM convex sets for the finite- and infinite-site lattices reveals that the variational 2-RDM method accurately captures the shape of the convex set and the signature of the phase transition in the 2-RDM movement. From the 2-RDM all one- and two-particle expectation values (or order parameters) of the quantum Ising model can also be computed including the pair correlation function, which

  12. Quantum Theory

    NARCIS (Netherlands)

    Raedt, Hans De; Binder, K; Ciccotti, G

    1996-01-01

    The purpose of this set of lectures is to introduce the general concepts that are at the basis of the computer simulation algorithms that are used to study the behavior of condensed matter quantum systems. The emphasis is on the underlying concepts rather than on specific applications. Topics treate

  13. Entanglement, quantum phase transitions and quantum algorithms

    CERN Document Server

    Orus, R

    2006-01-01

    The work that we present in this thesis tries to be at the crossover of quantum information science, quantum many-body physics, and quantum field theory. We use tools from these three fields to analyze problems that arise in the interdisciplinary intersection. More concretely, in Chapter 1 we consider the irreversibility of renormalization group flows from a quantum information perspective by using majorization theory and conformal field theory. In Chapter 2 we compute the entanglement of a single copy of a bipartite quantum system for a variety of models by using techniques from conformal field theory and Toeplitz matrices. The entanglement entropy of the so-called Lipkin-Meshkov-Glick model is computed in Chapter 3, showing analogies with that of (1+1)-dimensional quantum systems. In Chapter 4 we apply the ideas of scaling of quantum correlations in quantum phase transitions to the study of quantum algorithms, focusing on Shor's factorization algorithm and quantum algorithms by adiabatic evolution solving a...

  14. Study of low density nuclear matter with quantum molecular dynamics : the role of the symmetry energy

    CERN Document Server

    Nandi, Rana

    2016-01-01

    We study the effect of isospin-dependent nuclear forces on the pasta phase in the inner crust of neutron stars. To this end we model the crust within the framework of quantum molecular dynamics (QMD). For maximizing the numerical performance, the newly developed code has been implemented on GPU processors. As a first application of the crust studies we investigate the dependence of the particular pasta phases on the slope of the symmetry energy slope L. To isolate the effect of different values of L, we adopt an established QMD Hamiltonian and extend it to include non-linear terms in the isospin-dependent interaction. The strengths of the isospin-dependent forces are used to adjust the asymmetry energy and slope of the matter. Our results indicate that in contrast to earlier studies the phase diagram of the pasta phase is not very sensitive to the value of L.

  15. Multiplexed and quantitative study of biomarker expression in tumor specimens using quantum dots

    Science.gov (United States)

    Wu, Aileen; True, Lawrence; Gao, Xiaohu

    2006-02-01

    When conjugated with targeting molecules, quantum dots (QD) can be used as powerful cancer diagnostic tools providing the molecular profiles of cancer cases based on common clinical biopsies. Such personalized analyses will enable doctors to treat and manage the patients' diseases more effectively. The unique optical properties (e.g., size-tunable emission, simultaneous excitation, high brightness and photostability) of these nanoparticles make them superior to conventionally popular organic fluorophores 1-2. Polymer-encapsulated, antibody-tagged QDs were prepared and used to successfully stain both fixed and live cells as well as clinical formalin-fixed paraffin-embedded (FFPE) tissue sections. In the tissue staining study, QD bioconjugates targeting mutated p53 and early growth response protein (egr-1) were used to examine prostate cancer tissues. The tissue slides were then analyzed with a wavelength-resolved spectrometer to accurately quantify the protein expression levels. In comparison to traditional qualitatively based diagnostic procedures, quantum dot nanotechnology allows for a more quantitative, rigorous and objective analysis of tissue specimens in question. In addition, new developments in imaging instrumentation could automate spectroscopy measurements and data analysis.

  16. A study on pre-service physics teachers' conceptualization on elementary quantum mechanics

    Directory of Open Access Journals (Sweden)

    Glauco Cohen Ferreira Pantoja

    2017-08-01

    Full Text Available In this work, we present the results of a research in which we aimed to evidence obstacles and advances in pre-service teachers’ conceptualization on a subject involving elementary Quantum Mechanics. We based our analysis on the theories due to David Ausubel and Gèrard Vergnaud to study Meaningful Learning patterns, both in predicative and operatory form of knowledge, of six students involved in a didactical intervention composed of six classes, in which we emphasized both similarities and differences between Classical and Quantum Physics. With this intervention, we intended to teach the concepts of Physical System, Dynamical Variables, State of a Physical System and Time Evolution. We guided our data analysis by the methodology of content analysis (Bardin, 2008 and it turned possible to map Meaningful Learning patterns involving the four concepts to which were associated a set of essential features (in the predicative stage and a set of theorems-in-action (in the operatory stage relating the aim-concepts in problem-solving or conceptual mapping.

  17. Size dependent magnetic and optical properties in diamond shaped graphene quantum dots: A DFT study

    Science.gov (United States)

    Das, Ritwika; Dhar, Namrata; Bandyopadhyay, Arka; Jana, Debnarayan

    2016-12-01

    The magnetic and optical properties of diamond shaped graphene quantum dots (DSGQDs) have been investigated by varying their sizes with the help of density functional theory (DFT). The study of density of states (DOS) has revealed that the Fermi energy decreases with increase in sizes (number of carbon atoms). The intermediate structure with 30 carbon atoms shows the highest magnetic moment (8 μB, μB being the Bohr magneton). The shifting of optical transitions to higher energy in smallest DSGQD (16 carbon atoms) bears the signature of stronger quantum confinement. However, for the largest structure (48 carbon atoms) multiple broad peaks appear in case of parallel polarization and in this case electron energy loss spectra (EELS) peak (in the energy range 0-5 eV) is sharp in nature (compared to high energy peak). This may be attributed to π plasmon and the broad peak (in the range 10-16 eV) corresponds to π + σ plasmon. A detail calculation of the Raman spectra has indicated some prominent mode of vibrations which can be used to characterize these structures (with hydrogen terminated dangling bonds). We think that these theoretical observations can be utilized for novel device designs involving DSGQDs.

  18. Photon echo study of excitons and excitonic complexes in self-assembled quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Ikezawa, Michio [Institute of Physics, University of Tsukuba, Tsukuba 305-8571 (Japan)]. E-mail: mikezawa@sakura.cc.tsukuba.ac.jp; Nair, Selvakumar [Centre for Nanotechnology, University of Toronto, Toronto M5S 3E3 (Canada); Suto, Fumitaka [Institute of Physics, University of Tsukuba, Tsukuba 305-8571 (Japan); Masumoto, Yasuaki [Institute of Physics, University of Tsukuba, Tsukuba 305-8571 (Japan); Uchiyama, Chikako [Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, 4-3-11, Takeda, Kofu, Yamanashi 400-8511 (Japan); Aihara, Masaki [Graduate School of Materials Science, Nara Institute of Science and Technology, 8916-5, Takayama-cho, Ikoma, Nara 630-0101 (Japan); Ruda, Harry [Centre for Nanotechnology, University of Toronto, Toronto M5S 3E3 (Canada)

    2007-01-15

    The authors have studied the excitons and excitonic complexes in two kinds of self-assembled quantum dots (QDs) using photon echo measurements. In GaAs strain-induced quantum dots (SIQDs), a pronounced biexcitonic beat with a period of 1 ps is observed. The biexciton binding energy in SIQDs is obtained from the beat period, and its magnetic field dependence is investigated. It is found that the biexciton binding energy is remarkably increased by the lateral confinement and they are almost independent of the applied magnetic field up to 8 T. A theoretical calculation of the biexciton binding energy in SIQDs is presented to explain the observed magnetic field dependence. In charge-tunable InP QDs, the photon echo signal shows dramatic changes depending on the electric bias. The decay profile of the echo intensity is not a single exponential but Gaussian-like function, which indicates non-Markovian nature of the dephasing process in this system. Theoretical calculation is done assuming tunneling induced dephasing mechanism, and it reproduces the experimental results quite well.

  19. Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

    Directory of Open Access Journals (Sweden)

    Jerzy Leszczynski

    2002-07-01

    Full Text Available Abstract: The initial reduction steps of nitroaromatic compounds on the surface of metallic iron have been studied theoretically using nitrobenzene (NB as a representative of nitroaromatic compounds. The quantum chemical cluster approximation within the semiempirical Neglect of Diatomic Differential Overlap for Metal Compounds method was applied to model the Fe(110 crystallographic surface, taken as a representative reactive surface for granular iron. This surface was modeled as a 39-atom two-layer metal cluster with rigid geometry. The associative and dissociative adsorption of nitrobenzene was considered. Based on our quantum chemical analysis, we suggest that the direct electron donation from the metal surface into the π* orbital of NB is a decisive factor responsible for subsequent transformation of the nitro group. Molecularly adsorbed NB interacts with metal iron exclusively through nitro moiety oxygens which occupy tri-coordinated positions on surface The charge transfer from metal to NB of approximately 2 atomic units destablizes the nitro group. As a result, the first dissociation of the N-O bond goes through a relatively low activation barrier. The adsorbed nitrosobenzene is predicted to be a stable surface species, though still quiet labile.

  20. Laplace DLTS studies on deep levels coexisted with InAs quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Lin, S.W.; Peaker, A.R.; Song, A.M. [School of Electrical and Electronic Engineering, University of Manchester, Manchester M60 1QD (United Kingdom)

    2006-07-01

    Self-assembled InAs/GaAs quantum dot structures have been investigated in both conventional and Laplace-transform deep-level transient spectroscopy (DLTS) experiments. Laplace DLTS technique provides orders of magnitude better energy resolution than conventional DLTS and hence enables us to study the electronic fine structure of the deep level states that are revealed using the conventional DLTS method. Two well-separated peaks corresponding to excitation energies of 468 meV and 485 meV are determined in the quantum dot sample, which have energy broadenings of 13.7 meV and 22.9 meV, respectively. A fine structure is also observed in the reference sample, but the ratio between the two peaks differs and the energy broadening is too narrow to be resolved even by the Laplace DLTS. The strain relaxation due to the QD formation is proposed to explain our observations. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Study on Active Oxygen Quantum Yield, Insecticidal Activities and Stability of Diphenylthiophene

    Institute of Scientific and Technical Information of China (English)

    CHEN Xiao-jun; XU Han-hong; WANG Yu-jian; HU Shan; ZHANG Zhi-xiang; ZHANG Yao-mou

    2007-01-01

    Active oxygen quantum yield, insecticidal activities and stability of diphenylthiophene were studied for the first time. The results showed that maximum diphenylthiophene absorbency variety was 0.438 after irradiation for 280 min and that of α-terthienyl (α-T) was 0.480 after irradiation for 200 min with UV. LC50 values ofdiphenylthiophene and α-T against 3rd instar larvae of Aedes albopictus were 9.18 × 10-3 and 9.69 × 10-4 μg mL-1 when treated for 24 h, respectively. LC50 values of the two chemicals against the 3rd instar larvae of Plutella xylostella were 267.87 and 222.22 μg mL-1 when treated for 24 h, respectively. The half lives of diphenylthiophene and α-T in methanol were 113.62 and 10.65 h. Difference between quantum yield of diphenylthiophene and α-T was not significant and they all possessed high toxicity to Aedes albopictus and Plutella xylostella, but diphenylthiophene was more stable than α-T. It could be concluded that diphenylthiophene has overcome the deficiency of photoactivated insecticides which degraded quickly in the environment and could not be applied on the field. Diphenylthiophene could kill the insects and accelerate the degradation rate of triazophos. The benefits of diphenylthiophene can be further exploited and applied on the field.

  2. Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone

    Science.gov (United States)

    Gosav, Steluta; Paduraru, Nicoleta; Maftei, Dan; Birsa, Mihail Lucian; Praisler, Mirela

    2017-02-01

    The aim of this work is to characterize a quite novel 3-dithiocarbamic flavonoid by vibrational spectroscopy in conjunction with Density Functional Theory (DFT) calculations. Quantum mechanics calculations of energies, geometries and vibrational wavenumbers in the ground state were carried out by using hybrid functional B3LYP with 6-311G(d,p) as basis set. The results indicate a remarkable agreement between the calculated molecular geometries, as well as vibrational frequencies, and the corresponding experimental data. In addition, a complete assignment of all the absorption bands present in the vibrational spectrum has been performed. In order to assess its chemical potential, quantum molecular descriptors characterizing the interactions between the 3-dithiocarbamic flavonoid and its biological receptors have been computed. The frontier molecular orbitals and the HOMO-LUMO energy gap have been used in order to explain the way in which the new molecule can interact with other species and to characterize its molecular chemical stability/reactivity. The molecular electrostatic potential (MEP) map, computed in order to identify the sites of the studied flavonoid that are most likely to interact with electrophilic and nucleophilic species, is discussed.

  3. Quantum entanglement purification in cavities

    CERN Document Server

    Romero, J L; Saavedra, C; Retamal, J C

    2002-01-01

    A physical implementation of an entanglement purification protocol is studied using a cavity quantum electrodynamic based proposal, where, the quantum information is stored in quantum field sates inside cavities. Also a procedure is given for quantifying the degree of entanglement between quantum fields. (Author)

  4. A comparative study of protocols for secure quantum communication under noisy environment: single-qubit-based protocols versus entangled-state-based protocols

    Science.gov (United States)

    Sharma, Vishal; Thapliyal, Kishore; Pathak, Anirban; Banerjee, Subhashish

    2016-11-01

    The effect of noise on various protocols of secure quantum communication has been studied. Specifically, we have investigated the effect of amplitude damping, phase damping, squeezed generalized amplitude damping, Pauli type as well as various collective noise models on the protocols of quantum key distribution, quantum key agreement, quantum secure direct quantum communication and quantum dialogue. From each type of protocol of secure quantum communication, we have chosen two protocols for our comparative study: one based on single-qubit states and the other one on entangled states. The comparative study reported here has revealed that single-qubit-based schemes are generally found to perform better in the presence of amplitude damping, phase damping, squeezed generalized amplitude damping noises, while entanglement-based protocols turn out to be preferable in the presence of collective noises. It is also observed that the effect of noise depends upon the number of rounds of quantum communication involved in a scheme of quantum communication. Further, it is observed that squeezing, a completely quantum mechanical resource present in the squeezed generalized amplitude channel, can be used in a beneficial way as it may yield higher fidelity compared to the corresponding zero squeezing case.

  5. Quantum dissipative chaos

    CERN Document Server

    Brun, T A

    1993-01-01

    Using the decoherence formalism of Gell-Mann and Hartle, a quantum system is found which is the equivalent of the classical chaotic Duffing oscillator. The similarities and the differences from the classical oscillator are examined; in particular, a new concept of quantum maps is introduced, and alterations in the classical strange attractor due to the presence of scale- dependent quantum effects are studied. Classical quantities such as the Lyapunov exponents and fractal dimension are examined, and quantum analogs are suggested. These results are generalized into a framework for quantum dissipative chaos, and there is a brief discussion of other work in this area.

  6. A quantum mechanical study of the stability of SnO sub 2 nanocrystalline grains

    CERN Document Server

    Mazzone, A M

    2002-01-01

    The purpose of this study is to gain insight into the instability which is observed, under operative conditions, in SnO sub 2 nanocrystalline materials. To this end, the binding and fragmentation energies of SnO sub 2 crystalline grains have been evaluated quantum mechanically at the semi-empirical level using the extended Debye-Hueckel approximation. The size and shape of the grains, whose lattice has a rutile structure, are variable and a parametric search has been carried out on both quantities. The main result of this study is that the oxygen content, which depends on the grain structure, has a critical effect on its stability. This finding is supported by calculations for small homonuclear clusters formed by oxygen and tin.

  7. Sarcomere Imaging by Quantum Dots for the Study of Cardiac Muscle Physiology

    Directory of Open Access Journals (Sweden)

    Fuyu Kobirumaki-Shimozawa

    2012-01-01

    Full Text Available We here review the use of quantum dots (QDs for the imaging of sarcomeric movements in cardiac muscle. QDs are fluorescence substances (CdSe that absorb photons and reemit photons at a different wavelength (depending on the size of the particle; they are efficient in generating long-lasting, narrow symmetric emission profiles, and hence useful in various types of imaging studies. Recently, we developed a novel system in which the length of a particular, single sarcomere in cardiomyocytes can be measured at ~30 nm precision. Moreover, our system enables accurate measurement of sarcomere length in the isolated heart. We propose that QDs are the ideal tool for the study of sarcomere dynamics during excitation-contraction coupling in healthy and diseased cardiac muscle.

  8. Structure-function studies of DNA damage using AB INITIO quantum mechanics and molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.; Miaskiewicz, K. [Pacific Northwest Lab., Richland, WA (United States); Osman, R. [Mount Sinai School of Medicine, New York, NY (United States). Dept. of Physiology and Biophysics

    1993-12-01

    Studies of ring-saturated pyrimidine base lesions are used to illustrate an integrated modeling approach that combines quantum-chemical calculations with molecular dynamics simulation. Electronic-structure calculations on the lesions in Isolation reveal strong conformational preferences due to interactions between equatorial substituents to the pyrimidine ring. Large distortions of DNA should result when these interactions force the methyl group of thymine to assume an axial orientation, as is the case for thymine glycol but not for dihydrothymine. Molecular dynamics simulations of the dodecamer d(CGCGAATTCGCG){sub 2} with and without a ring-saturated thymine lesion at position T7 support this conclusion. Implications of these studies for recognition of thymine lesions by endonuclease III are also discussed.

  9. A Study of Topological Quantum Phase Transition and Majorana Localization Length for the Interacting Helical Liquid System

    Science.gov (United States)

    Dey, Dayasindhu; Saha, Sudip Kumar; Singha Deo, P.; Kumar, Manoranjan; Sarkar, Sujit

    2017-07-01

    We study the topological quantum phase transition and also the nature of this transition using the density matrix renormalization group method. We observe the existence of topological quantum phase transition for repulsive interaction, however this phase is more stable for the attractive interaction. The length scale dependent study shows many new and important results and we show explicitly that the major contribution to the excitation comes from the edge of the system when the system is in the topological state. We also show the dependence of Majorana localization length for various values of chemical potential.

  10. Chaos and quantum Fisher information in the quantum kicked top

    Institute of Scientific and Technical Information of China (English)

    Wang Xiao-Qian; Ma Jian; Zhang Xi-He; Wang Xiao-Guang

    2011-01-01

    Quantum Fisher information is related to the problem of parameter estimation. Recently, a criterion has been proposed for entanglement in multipartite systems based on quantum Fisher information. This paper studies the behaviours of quantum Fisher information in the quantum kicked top model, whose classical correspondence can be chaotic. It finds that, first, detected by quantum Fisher information, the quantum kicked top is entangled whether the system is in chaotic or in regular case. Secondly, the quantum Fisher information is larger in chaotic case than that in regular case, which means, the system is more sensitive in the chaotic case.

  11. Nanophotonic quantum computer based on atomic quantum transistor

    Energy Technology Data Exchange (ETDEWEB)

    Andrianov, S N [Institute of Advanced Research, Academy of Sciences of the Republic of Tatarstan, Kazan (Russian Federation); Moiseev, S A [Kazan E. K. Zavoisky Physical-Technical Institute, Kazan Scientific Center, Russian Academy of Sciences, Kazan (Russian Federation)

    2015-10-31

    We propose a scheme of a quantum computer based on nanophotonic elements: two buses in the form of nanowaveguide resonators, two nanosized units of multiatom multiqubit quantum memory and a set of nanoprocessors in the form of photonic quantum transistors, each containing a pair of nanowaveguide ring resonators coupled via a quantum dot. The operation modes of nanoprocessor photonic quantum transistors are theoretically studied and the execution of main logical operations by means of them is demonstrated. We also discuss the prospects of the proposed nanophotonic quantum computer for operating in high-speed optical fibre networks. (quantum computations)

  12. Study on Wide-gap Gallium-nitride Based Films and Their Quantum-dots Devices

    Science.gov (United States)

    2006-09-05

    propose that the size controlled GaN based quantum dot LED for the prospective white light source cold be used to simulate the sun light for higher Lumen...compositions, the quantum dots of InGaN or InN could emit light to cover the whole visible spectrum. The quantum dot based white light device could...wavelength could be shifted from red to the blue region. The high efficiency, quantum dot size-controlled, white light LED could thus be produced

  13. Quantum Brownian Motions and Navier-Stokes Weakly Turbulence — a Path Integral Study

    Science.gov (United States)

    Botelho, Luiz C. L.

    In this paper, we present a new method to solve exactly the Schrödinger Harmonic oscillator wave equation in the presence of time-dependent parameter. We also apply such technique to solve exactly the problem of random frequency averaged quantum propagator of a harmonic oscillator with white-noise statistics frequency. We still apply our technique to solve exactly the Brownian Quantum Oscillator in the presence of an electric field. Finally, we use these quantum mechanic techniques to solve exactly the Statistical-Turbulence of the Navier-Stokes in a region of fluid random stirring weakly (analytical) coupling through time-dependent Euclidean-Quantum oscillators path-integrals.

  14. Monitoring the Interaction of Two Heterocyclic Compounds on Carbon Steel by Electrochemical Polarization, Noise, and Quantum Chemical Studies

    Directory of Open Access Journals (Sweden)

    Vinod P. Raphael

    2016-01-01

    Full Text Available A heterocyclic phenylhydrazone 2-[(E-(2-phenylhydrazinylidenemethyl]pyridine (P2APH and its reduced form 2-[(2-phenylhydrazinylmethyl]pyridine (RP2APH were synthesized, characterized, and subjected to corrosion inhibition investigation on carbon steel (CS in 1 M HCl using gravimetric, polarization, electrochemical noise, quantum chemical, and surface studies. P2APH showed more inhibition capacity than RP2PPH. But RP2PPH was very stable in acid medium and showed pronounced corrosion inhibition efficacy for days. Energy of HOMO and LUMO, their difference, number of electrons transferred, electronegativity, chemical hardness, and so forth were evaluated by quantum chemical studies. Agreeable correlation was observed between the results of quantum chemical calculations and other corrosion monitoring techniques.

  15. Quantum dots for quantum information technologies

    CERN Document Server

    2017-01-01

    This book highlights the most recent developments in quantum dot spin physics and the generation of deterministic superior non-classical light states with quantum dots. In particular, it addresses single quantum dot spin manipulation, spin-photon entanglement and the generation of single-photon and entangled photon pair states with nearly ideal properties. The role of semiconductor microcavities, nanophotonic interfaces as well as quantum photonic integrated circuits is emphasized. The latest theoretical and experimental studies of phonon-dressed light matter interaction, single-dot lasing and resonance fluorescence in QD cavity systems are also provided. The book is written by the leading experts in the field.

  16. Quantum Darwinism in Quantum Brownian Motion

    Science.gov (United States)

    Blume-Kohout, Robin; Zurek, Wojciech H.

    2008-12-01

    Quantum Darwinism—the redundant encoding of information about a decohering system in its environment—was proposed to reconcile the quantum nature of our Universe with apparent classicality. We report the first study of the dynamics of quantum Darwinism in a realistic model of decoherence, quantum Brownian motion. Prepared in a highly squeezed state—a macroscopic superposition—the system leaves records whose redundancy increases rapidly with initial delocalization. Redundancy appears rapidly (on the decoherence time scale) and persists for a long time.

  17. Quantum field theory of fluids.

    Science.gov (United States)

    Gripaios, Ben; Sutherland, Dave

    2015-02-20

    The quantum theory of fields is largely based on studying perturbations around noninteracting, or free, field theories, which correspond to a collection of quantum-mechanical harmonic oscillators. The quantum theory of an ordinary fluid is "freer", in the sense that the noninteracting theory also contains an infinite collection of quantum-mechanical free particles, corresponding to vortex modes. By computing a variety of correlation functions at tree and loop level, we give evidence that a quantum perfect fluid can be consistently formulated as a low-energy, effective field theory. We speculate that the quantum behavior is radically different from both classical fluids and quantum fields.

  18. Feasibility study of electron transfer quantum well infrared photodetectors for spectral tuning in the long-wave infrared band

    Energy Technology Data Exchange (ETDEWEB)

    Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto; Antoszewski, Jarek; Faraone, Lorenzo [School of Electrical, Electronic and Computer Engineering, University of Western Australia, Perth, Western Australia 6009 (Australia)

    2013-11-21

    An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of the electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.

  19. A study of transverse charge density of pions in relativistic quantum mechanics%A study of transverse charge density of pions in relativistic quantum mechanics

    Institute of Scientific and Technical Information of China (English)

    董宇兵; 王翼展

    2011-01-01

    The transverse charge density of pions is calculated based on relativistic quantum mechanics, where the pion is regarded as a quark-antiquark bound state. Corrections from the two spin-1/2 constituents and from the wave function of a quark and antiquark i

  20. Quantum discord and other measures of quantum correlation

    CERN Document Server

    Modi, Kavan; Cable, Hugo; Paterek, Tomasz; Vedral, Vlatko

    2011-01-01

    One of the best signatures of nonclassicality in a quantum system is the existence of correlations that have no classical counterpart. Different methods for quantifying the quantum and classical parts of the correlations are amongst the most actively-studied topics of quantum information theory in the past decade. Entanglement is the most prominent of these correlations, but in many cases unentangled states exhibit nonclassical behavior. Thus distinguishing quantum correlation other than entanglement provides a better division between the quantum and classical worlds, especially when considering mixed states. Here we review different notions of classical and quantum correlations quantified by quantum discord and other related measures. In the first half we review the mathematical properties of the measures of quantum correlation, relate them to each other, and discuss the classical-quantum division that is common among them. In the second half, we show that the measures quantum correlation identify and quanti...

  1. Quantum stochastics

    CERN Document Server

    Chang, Mou-Hsiung

    2015-01-01

    The classical probability theory initiated by Kolmogorov and its quantum counterpart, pioneered by von Neumann, were created at about the same time in the 1930s, but development of the quantum theory has trailed far behind. Although highly appealing, the quantum theory has a steep learning curve, requiring tools from both probability and analysis and a facility for combining the two viewpoints. This book is a systematic, self-contained account of the core of quantum probability and quantum stochastic processes for graduate students and researchers. The only assumed background is knowledge of the basic theory of Hilbert spaces, bounded linear operators, and classical Markov processes. From there, the book introduces additional tools from analysis, and then builds the quantum probability framework needed to support applications to quantum control and quantum information and communication. These include quantum noise, quantum stochastic calculus, stochastic quantum differential equations, quantum Markov semigrou...

  2. Quantum Computing

    CERN Document Server

    Steane, A M

    1998-01-01

    The subject of quantum computing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarise not just quantum computing, but the whole subject of quantum information theory. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, the review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the EPR experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from classical information theory, and, arguably, quantum from classical physics. Basic quantum information ideas are described, including key distribution, teleportation, data compression, quantum error correction, the universal quantum computer and qua...

  3. Systematic study of 16O-induced fusions with the improved quantum molecular dynamics model

    CERN Document Server

    Wang, Ning; Li, Zhuxia

    2014-01-01

    The heavy-ion fusion reactions with 16O bombarding on 62Ni, 65Cu, 74Ge, 148Nd, 180Hf, 186W, 208Pb, 238U are systematically investigated with the improved quantum molecular dynamics (ImQMD) model. The fusion cross sections at energies near and above the Coulomb barriers can be reasonably well reproduced by using this semi-classical microscopic transport model with the parameter sets SkP* and IQ3a. The dynamical nucleus-nucleus potentials and the influence of Fermi constraint on the fusion process are also studied simultaneously. In addition to the mean field, the Fermi constraint also plays a key role for the reliable description of fusion process and for improving the stability of fragments in heavy-ion collisions.

  4. Kinematic study of the effect of dispersion in quantum vacuum emission from strong laser pulses

    CERN Document Server

    Finazzi, Stefano

    2012-01-01

    A strong light pulse propagating in a nonlinear medium causes an effective change in the local refractive index. With a suitable tuning of the pulse velocity, the leading and trailing edge of the pulse were predicted to behave as analogue black and white horizons in the limit of a dispersionless medium. In this paper, we study a more realistic situation where the frequency dispersion of the medium is fully taken into account. As soon as negative frequency modes are present in the comoving frame, spontaneous emission of quantum vacuum radiation is expected to arise independently of the presence of horizons. We finally investigate the kinematic constraints put on the emission and we show that the optimal directions to observe Hawking-like emission form a narrow angle with the direction of propagation of the pulse.

  5. A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems

    Science.gov (United States)

    Bennett, M. Chandler; Kulahlioglu, A. H.; Mitas, L.

    2017-01-01

    We present a study of mono(benzene) TM and bis(benzene) TM systems, where TM = {Mo, W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT functionals in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.

  6. Quantum Oscillation Studies of the Fermi Surface of LaFePO

    Energy Technology Data Exchange (ETDEWEB)

    Carrington, A.

    2010-05-26

    We review recent experimental measurements of the Fermi surface of the iron-pnictide superconductor LaFePO using quantum oscillation techniques. These studies show that the Fermi surface topology is close to that predicted by first principles density functional theory calculations, consisting of quasi-twodimensional electron-like and hole-like sheets. The total volume of the two hole sheets is almost equal to that of the two electron sheets, and the hole and electron Fermi surface sheets are close to a nesting condition. No evidence for the predicted three dimensional pocket arising from the Fe d{sub z}{sup 2} band is found. Measurements of the effective mass suggest a renormalisation of around two, close to the value for the overall band renormalisation found in recent angle resolved photoemission measurements.

  7. A quantum mechanical study of La-doped Pb(Zr,Ti)O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Stashans, Arvids [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Maldonado, Frank [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

    2007-04-15

    Lanthanum-modified Pb(Zr,Ti)O{sub 3} (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr{sub 0.53}Ti{sub 0.47}O{sub 3}, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report.

  8. A quantum chemical study on hydrogen radical reactions with methane and silane

    Science.gov (United States)

    Sato, Kota; Kojima, Kuniharu; Kawasaki, Masashi; Matsuzaki, Yoshio; Hirano, Tsuneo; Nakano, Masatake; Koinuma, Hideomi

    1989-03-01

    A quantum chemical study on the reaction of CH4 , CF4 , SiH4 , and SiF4 with a hydrogen radical is performed on the basis of an ab initio molecular orbital calculation to predict the photochemical reactivity of methane, silane, and their analogues. The transition state geometry of the reactions is determined by employing a 3-21G basis set. The total energies of reactant molecules at the initial, transition, and final states are calculated by employing a 6-31G** basis set. The exponential parts of the rate constants of these reactions determined from these energies on the basis of the transition state theory are in good agreement with the experimentally obtained relative rates of the reaction. The present calculation was consistent with the experimental results of photochemical reactions for methane and silane derivatives.

  9. Optical studies of charged excitons in II-VI semiconductor quantum wells

    CERN Document Server

    Kossacki, P

    2003-01-01

    A brief review is given of optical studies of doped II-VI quantum wells. The properties of exciton states, neutral as well as positively and negatively charged, are discussed. A wide range of optical measurements is presented: CW as well as picosecond and femtosecond time-resolved absorption, photoluminescence (PL) and PL excitation. The experiments were performed at various carrier concentrations (> 10 sup 1 sup 1 cm sup - sup 2) and temperatures (up to a few tens of kelvins). This review is limited to zero or low magnetic fields, used only to polarize spins of carriers. We discuss the obtained values of various fundamental parameters of the excitonic states: energies, optical transition probabilities and characteristic times of their formation, thermalization and decay. (topical review)

  10. Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene

    CERN Document Server

    Reeves, Kyle G; Kanai, Yosuke

    2016-01-01

    Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach to investigate the energetics of this phase transition. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the calculation shows the importance of treating correlation energy accurately for describing the energy changes in the martensitic phase transition, as is already widely appreciated for chemical bond formation/dissociation. Building on the atomistic characterization of the phase tr...

  11. A Langevin Canonical Approach to the Study of Quantum Stochastic Resonance in Chiral Molecules

    Directory of Open Access Journals (Sweden)

    Germán Rojas-Lorenzo

    2016-09-01

    Full Text Available A Langevin canonical framework for a chiral two-level system coupled to a bath of harmonic oscillators is used within a coupling scheme different from the well-known spin-boson model to study the quantum stochastic resonance for chiral molecules. This process refers to the amplification of the response to an external periodic signal at a certain value of the noise strength, being a cooperative effect of friction, noise, and periodic driving occurring in a bistable system. Furthermore, from this stochastic dynamics within the Markovian regime and Ohmic friction, the competing process between tunneling and the parity violating energy difference present in this type of chiral systems plays a fundamental role. This mechanism is finally proposed to observe the so-far elusive parity-violating energy difference in chiral molecules.

  12. A scientometric study of General Relativity and Quantum Cosmology from 2000 to 2012

    CERN Document Server

    Fay, Stephane

    2015-01-01

    2015 is the centennial of Einstein General Relativity. On this occasion, we examine the General Relativity and Quantum Cosmology (GRQC) field of research by analysing 38291 papers uploaded on the electronic archives arXiv.org from 2000 to 2012. We establish a map of the countries contributing to GRQC in 2012. We determine the main journals publishing GRQC papers and which countries publish in which journals. We find that more and more papers are written by groups (instead of single) of authors with more and more international collaborations. There are huge differences between countries. Hence Russia is the country where most of papers are written by single authors whereas Canada is one of the countries where the most of papers are written with international collaborations. We also study mobility of researchers, determining how some groups of authors spread worldwide with time for different countries. The largest mobilities (as well as international collaborations) are between USA-UK and USA-Germany. Countries...

  13. Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical.

    Science.gov (United States)

    Zhang, Hong; Smith, Sean C; Nanbu, Shinkoh; Nakamura, Hiroki

    2009-04-08

    In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C(19)H(12)BF(6)) as a model for partially fluorinated and boron-doped nanotubes or fullerenes. Complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and one-dimensional R-matrix propagation is utilized to investigate the transmission/reflection dynamics of atomic hydrogen, through the central six-member ring of the fluorinated boron-substituted coronene radical. The quantum scattering includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. Within the sudden approximation, both centre and off-centre approach trajectories have been investigated. Implications for atomic hydrogen encapsulation by carbon nanotube and fullerene are discussed.

  14. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es; Villarreal, Pablo [Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain); Hernández-Rojas, Javier; Bretón, José [Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

  15. A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems

    CERN Document Server

    Bennett, M Chandler; Mitas, Lubos

    2016-01-01

    We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.

  16. Quantum chemistry study of molecular structure and vibrational spectrum of naproxen.

    Science.gov (United States)

    Liu, Lekun; Gao, Hongwei

    2012-02-01

    The purpose of this research was to compare the performance of different DFT methods at different basis sets in predicting geometry and vibrational spectrum of naproxen. The molecular structure and infrared spectrum of naproxen was studied. Quantum chemical calculations using density functional theory (DFT) with functions LSDA, B3LYP, B3PW91, BPV86, mPW1PW91 and PBEPBE at various basis set levels (LANL2DZ, SDD, 3-21G, 6-31G, 6-311G and STO-3G) were performed. The computed result indicates that LSDA/6-311G level is distinctly superior to all the remaining DFT methods in predicting molecular structure of naproxen. The vibrational spectral analysis indicates the LSDA/3-21G level and LSDA/6-311G level are both better than the other methods at all the remaining basis sets.

  17. Comprehensive study of InAs/GaAs quantum dots by means of complementary methods

    Energy Technology Data Exchange (ETDEWEB)

    Kaczmarczyk, M., E-mail: mkaczmar@ite.waw.p [Institute of Electron Technology, Department of Analysis of Semiconductor Nanostructures, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Kaniewska, M. [Institute of Electron Technology, Department of Analysis of Semiconductor Nanostructures, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Piscator, J.; Engstroem, O. [Chalmers University of Technology, Microtechnology and Nanoscience, SE-412 96 Goeteborg (Sweden); Surma, B. [Institute of Electronic Materials Technology, ul. Wolczynska 133, 01-919 Warsaw (Poland); Lin, S.; Peaker, A.R. [Institute of Science and Technology, University of Manchester, P.O. Box 88, Manchester M60 1QD (United Kingdom)

    2009-11-25

    Structural, optical, and electronic properties of self-organized InAs/GaAs quantum dots (QDs) were studied by means of atomic force microscopy (AFM), photoluminescence measurements (PL), and deep level transient spectroscopy (DLTS). We found that a well defined group of QDs with low size dispersion as revealed by AFM maintains its properties in PL spectra even if the QDs are covered by GaAs. Two well separated emission lines attributed to the QD-related ground- and excited-state transitions, respectively are found in the PL spectra. Contrary to the optical picture of a characteristic simplicity, DLTS spectra are found with higher complexity. This is due to combined thermal/tunneling processes and multi-particle emission. Despite the relatively good understanding of optical and electrical properties of QDs in PL and DLTS, respectively, there are still discrepancies between electrical and optical data for the energy of the QD ground states, which need more investigations to be explained.

  18. Photophysical investigation of (D-π-A) DMHP dye: Dipole moments, photochemical quantum yield and fluorescence quantum yield, by solvatochromic shift methods and DFT studies

    Science.gov (United States)

    Asiri, Abdullah M.; Sobahi, Tariq R.; Osman, Osman I.; Khan, Salman A.

    2017-01-01

    (2E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (DMHP) was synthesized by the reaction of 3,4-dimethoxy benzaldehyde with 1-(2-hydroxyphenyl) ethanone under microwave irradiation. The structure of DMHP was established experimentally by EI-MS, FT-IR, 1H and 13C NMR spectral studies and elemental analysis and theoretically. Electronic absorption and emission spectra of DMHP were studied in different solvents on the basis of polarities, and the obtain data were used to determine the solvatochromic properties such as extinction coefficient, oscillator strength, transition dipole moment, stokes shift, fluorescence quantum yield and photochemical quantum yield. The absorption and emission maxima were red-shifted when the polarity of the solvent was increased from dioxan to DMSO; in excellent agreement the DFT findings. The DMHP experimental intramolecular charge transfer (ICT) was complemented by a natural bond orbital (NBO) analysis. Fluorescence intensities of DMHP were increase and decrease in presence of CTAB and SDS, so DMHP was used to find out the critical micelle concentration (CMC) of CTAB and SDS.

  19. A study of electric-field-induced second-harmonic generation in asymmetrical Gaussian potential quantum wells

    Science.gov (United States)

    Zhai, Wangjian

    2014-12-01

    Electric-field-induced second-harmonic generation in asymmetrical Gaussian potential quantum wells is investigated using the effective mass approximation employing the compact density matrix method and the iterative approach. Our results show that the absolute value, the real part and the imaginary part of second-harmonic generation are greatly affected by the height of the Gaussian potential quantum wells, the range of the Gaussian confinement potential and the applied electric field. The relationship between the absolute value and the imaginary part of second-harmonic generation together with the relationship between the absolute value and the real part of second-harmonic generation is studied. It is found that no matter how the height of the Gaussian potential quantum wells, the range of the Gaussian confinement potential and the applied electric field vary, the resonant peaks of the absolute value of second-harmonic generation do not originate from the imaginary part but from the real part.

  20. Quantum Mechanics Version of Wavelet Transform Studied by Virtue of IWOP Technique

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi; L(U) Jian-Feng

    2004-01-01

    Using the technique of integral within an ordered product (IWOP) of operators we show that the wavelet transform can be recasted to a matrix element of squeezing-displacing operator between the mother wavelet state vector and the state vector to be transformed in the context of quantum mechanics. In this way many quantum optical states'wavelet transform can be easily derived.

  1. Quantum dots as mediators in gas sensing: A case study of CdS sensitized WO3 sensing composites

    Science.gov (United States)

    Concina, Isabella; Comini, Elisabetta; Kaciulis, Saulius; Sberveglieri, Giorgio

    2014-01-01

    In this study the proof of principle of the use of naked semiconductor directly generated on metal oxide surface as mediators in gas sensing is provided. Successive ionic layer absorption and reaction (SILAR) technique has been applied to sensitize a WO3 thin film with CdS quantum dots. Response to gases of bare WO3 is deeply modified: quantum dots dramatically increase the metal oxide conductance, otherwise rather poor, and modify the capability of detecting environmental pollutants, such as CO and NO2. A modified sensing mechanism is proposed to rationalize the mediation exerted by the semiconducting active layer on the interaction between gaseous species and WO3 surface.

  2. Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

    Science.gov (United States)

    Eddy, Nnabuk O; Ibok, Udo J; Ebenso, Eno E; El Nemr, Ahmed; El Ashry, El Sayed H

    2009-09-01

    The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

  3. Quantum dots in axillary lymph node mapping: Biodistribution study in healthy mice

    Directory of Open Access Journals (Sweden)

    Guillemin François

    2008-04-01

    Full Text Available Abstract Background Breast cancer is the first cause of cancer death among women and its incidence doubled in the last two decades. Several approaches for the treatment of these cancers have been developed. The axillary lymph node dissection (ALND leads to numerous morbidity complications and is now advantageously replaced by the dissection and the biopsy of the sentinel lymph node. Although this approach has strong advantages, it has its own limitations which are manipulation of radioactive products and possible anaphylactic reactions to the dye. As recently proposed, these limitations could in principle be by-passed if semiconductor nanoparticles (quantum dots or QDs were used as fluorescent contrast agents for the in vivo imaging of SLN. QDs are fluorescent nanoparticles with unique optical properties like strong resistance to photobleaching, size dependent emission wavelength, large molar extinction coefficient, and good quantum yield. Methods CdSe/ZnS core/shell QDs emitting around 655 nm were used in our studies. 20 μL of 1 μM (20 pmol QDs solution were injected subcutaneously in the anterior paw of healthy nude mice and the axillary lymph node (ALN was identified visually after injection of a blue dye. In vivo fluorescence spectroscopy was performed on ALN before the mice were sacrificed at 5, 15, 30, 60 min and 24 h after QDs injection. ALN and all other organs were removed, cryosectioned and observed in fluorescence microscopy. The organs were then chemically made soluble to extract QDs. Plasmatic, urinary and fecal fluorescence levels were measured. Results QDs were detected in ALN as soon as 5 min and up to 24 h after the injection. The maximum amount of QDs in the ALN was detected 60 min after the injection and corresponds to 2.42% of the injected dose. Most of the injected QDs remained at the injection site. No QDs were detected in other tissues, plasma, urine and feces. Conclusion Effective and rapid (few minutes detection of

  4. Study of the evanescent wave coupled semiconductor quantum dot amplifying fiber

    Institute of Scientific and Technical Information of China (English)

    WANG Ke-xin; WANG Ting-yun; PANG Fu-fei

    2007-01-01

    Based on the character of semiconductors and the structure of optical fiber coupler,a new amplifying fiber,coupled semiconductor quantum dot amplifying fiber (CSQDAF),has been presented. A simplified model of PbS quantum dot amplifying fiber is built on the energy band structure of semiconductor quantum dots,and a simple expression deduced from the two-level rate equations and light propagation equations is shown in this paper,by which the gain of quantum dot amplifying fiber can be calculated. A gain of approximately 4.5 dB has been measured in this coupled semiconductor quantum dot amplifying fiber at a wavelength of 1310 nm,when the fiber is pumped by a laser operating at a wavelength of 980 nm with power of 30 mW.

  5. Biprism interferometry with electrons and ions, a valuable tool to study the fundamentals of quantum mechanics and quantum statistics

    Science.gov (United States)

    Hasselbach, Franz

    2005-05-01

    Our miniaturized electron biprism interferometer [1] proved to be many orders of magnitude less sensitive to mechanical and electromagnetic disturbances than conventional interferometers (modified electron microscopes). Experiments so far inconceivable with electron waves, e.g., to rotate an electron interferometer on a turntable and to prove the Sagnac phase shift [2,3] or to realize biprism interferences with He-ions [4] with wavelengths as small as 0.3 pm became reality. A crossed-field analyzer (Wien filter) in the beam path of our electron interferometer allows to introduce electric and magnetic Aharonov-Bohm phase differences and transit time differences between the interfering wave packets [5]. For wave packet shifts introduced by the Wien filter which exceed the coherence length, which-path information is available in principle, leading to vanishing fringe contrast. Since which-path information is not read out in this experiment, fringe contrast can be restored by compensating the longitudinal shift in a second shifting device. Only recently we succeeded to demonstrate that electrons arrive at two coherently illuminated detectors `antibunched' [6], i.e., according to the demands of Fermi statistics. At present, our intertest is focused on decoherence. Coherently split electron waves propagate over a resistive plate. Which-path information of the electrons decreases with increasing height of flight. In turn the contrast of the fringes increases [7,8].[1] F. Hasselbach, Z. Phys. B -- Condensed Matter 71(1988), 443-449.[2] F. Hasselbach, M. Nicklaus, Phys. Rev. A 48(1993), 143-151.[3] R. Neutze, F. Hasselbach, Phys. Rev. A 58(1998), 557-565.[4] F. Hasselbach, U. Maier, in Quantum Coherence and Decoherence: Proc. ISQM-Tokyo`98 p. 299-302, eds. Y.Y. Ono and K. Fujikawa, Amsterdam, Elsevier, 1999.[5] M. Nicklaus, F. Hasselbach, Phys. Rev. A 48(1993), 152-160.[6] Harald Kiesel, Andreas Renz & F. Hasselbach, Nature 418(2002), 392-394.[7] H.D. Zeh, Found. Phys. 1

  6. Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons

    OpenAIRE

    Kröger, H.

    2003-01-01

    We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.

  7. Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons

    OpenAIRE

    Kröger, H.

    2003-01-01

    We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.

  8. Momentum Transfer Studies and Studies of Linear and Nonlinear Optical Properties of Metal Colloids and Semiconductor Quantum Dots

    Science.gov (United States)

    Collins, W. E.; Burger, A.; Dyer, K.; George, M.; Henderson, D.; Morgan, S.; Mu, R.; Shi, D.; Conner, D; Thompson, E.; Collins, L.; Curry, L.; Mattox, S.; Williams, G.

    1996-01-01

    Phase 1 of this work involved design work on a momentum transfer device. The progress on design and testing will be presented. Phase 2 involved the systematic study of the MPD thruster for dual uses. Though it was designed as a thruster for space vehicles, the characteristics of the plasma make it an excellent candidate for industrial applications. This project sought to characterize the system for use in materials processing and characterization. The surface modification on ZnCdTe, CdTe, and ZnTe will be presented. Phase 3 involved metal colloids and semiconductor quantum dots. One aspect of this project involves a collaborative effort with the Solid State Division of ORNL. The thrust behind this research is to develop ion implantation for synthesizing novel materials (quantum dots wires and wells, and metal colloids) for applications in all optical switching devices, up conversion, and the synthesis of novel refractory materials. The ions of interest are Au, Ag, Cd, Se, In, P, Sb, Ga, and As. The specific materials of interest are: CdSe, CdTe, InAs, GaAs, InP, GaP, InSb, GaSb, and InGaAs. A second aspect of this research program involves using porous glass (25-200 A) for fabricating materials of finite size. The results of some of this work will also be reported.

  9. Momentum Transfer Studies and Studies of Linear and Nonlinear Optical Properties of Metal Colloids and Semiconductor Quantum Dots

    Science.gov (United States)

    Collins, W. E.; Burger, A.; Dyer, K.; George, M.; Henderson, D.; Morgan, S.; Mu, R.; Shi, D.; Conner, D; Thompson, E.; hide

    1996-01-01

    Phase 1 of this work involved design work on a momentum transfer device. The progress on design and testing will be presented. Phase 2 involved the systematic study of the MPD thruster for dual uses. Though it was designed as a thruster for space vehicles, the characteristics of the plasma make it an excellent candidate for industrial applications. This project sought to characterize the system for use in materials processing and characterization. The surface modification on ZnCdTe, CdTe, and ZnTe will be presented. Phase 3 involved metal colloids and semiconductor quantum dots. One aspect of this project involves a collaborative effort with the Solid State Division of ORNL. The thrust behind this research is to develop ion implantation for synthesizing novel materials (quantum dots wires and wells, and metal colloids) for applications in all optical switching devices, up conversion, and the synthesis of novel refractory materials. The ions of interest are Au, Ag, Cd, Se, In, P, Sb, Ga, and As. The specific materials of interest are: CdSe, CdTe, InAs, GaAs, InP, GaP, InSb, GaSb, and InGaAs. A second aspect of this research program involves using porous glass (25-200 A) for fabricating materials of finite size. The results of some of this work will also be reported.

  10. Methyl quantum tunneling and nitrogen-14 NQR NMR studies using a SQUID magnetic resonance spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Black, Bruce Elmer [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1993-07-01

    Nuclear Magnetic Resonance (NMR) and Nuclear Quadrupole Resonance (NQR) techniques have been very successful in obtaining molecular conformation and dynamics information. Unfortunately, standard NMR and NQR spectrometers are unable to adequately detect resonances below a few megahertz due to the frequency dependent sensitivity of their Faraday coil detectors. For this reason a new spectrometer with a dc SQUID (Superconducting Quantum Interference Device) detector, which has no such frequency dependence, has been developed. Previously, this spectrometer was used to observe 11B and 27Al NQR resonances. The scope of this study was increased to include 23Na, 51V, and 55Mn NQR transitions. Also, a technique was presented to observe 14N NQR resonances through cross relaxation of the nitrogen polarization to adjacent proton spins. When the proton Zeeman splitting matches one nitrogen quadrupoler transition the remaining two 14N transitions can be detected by sweeping a saturating rf field through resonance. Additionally, simultaneous excitation of two nitrogen resonances provides signal enhancement which helps to connect transitions from the same site. In this way, nitrogen-14 resonances were observed in several amino acids and polypeptides. This spectrometer has also been useful in the direct detection of methyl quantum tunneling splittings at 4.2 K. Tunneling, frequencies of a homologous series of carboxylic acids were measured and for solids with equivalent crystal structures, an exponential correlation between the tunneling frequency and the enthalpy of fusion is observed. This correlation provides information about the contribution of intermolecular interactions to the energy barrier for methyl rotation.

  11. Proton exchange between oxymethyl radical and acids and bases: semiempirical quantum-chemical study

    Directory of Open Access Journals (Sweden)

    Irina Pustolaikina

    2016-12-01

    Full Text Available The reactions with proton participation are widely represented in the analytical, technological and biological chemistry. Quantum-chemical study of the exchange processes in hydrogen bonding complexes will allow us to achieve progress in the understanding of the elementary act mechanism of proton transfer in hydrogen bonding chain as well as the essence of the acid-base interactions. Oxymethyl radical •CH2ОН is small in size and comfortable as a model particle that well transmits protolytic properties of paramagnetic acids having more complex structure. Quantum-chemical modeling of proton exchange reaction oxymethyl radical ∙CH2OH and its diamagnetic analog CH3OH with amines, carboxylic acids and water was carried out using UAM1 method with the help of Gaussian-2009 program. QST2 method was used for the search of transition state, IRC procedure was applied for the calculation of descents along the reaction coordinate. The difference in the structure of transition states of ∙CH2OH/ CH3OH with bases and acids has been shown. It has been confirmed that in the case of bases, consecutive proton exchange mechanism was fixed, and in the case of complexes with carboxylic acids parallel proton exchange mechanism was fixed. The similarity in the reaction behavior of paramagnetic and diamagnetic systems in the proton exchange has been found. It was suggested that the mechanism of proton exchange reaction is determined by the structure of the hydrogen bonding cyclic complex, which is, in turn, depends from the nature of the acid-base interactions partners.

  12. Methyl Quantum Tunneling and NITROGEN-14 Nqr Studies Using a DC SQUID Magnetic Resonance Spectrometer.

    Science.gov (United States)

    Black, Bruce Elmer

    Nuclear Magnetic Resonance (NMR) and Nuclear Quadrupole Resonance (NQR) techniques have been very successful in obtaining molecular conformation and dynamics information. Unfortunately, standard NMR and NQR spectrometers are unable to adequately detect resonances below a few megahertz due to the frequency dependent sensitivity of their Faraday coil detectors. For this reason a new spectrometer with a dc SQUID (Superconducting Quantum Interference Device) detector, which has no such frequency dependence, has been developed. Previously, this spectrometer was used to observe ^ {11}B and ^{27} Al NQR resonances. I have increased the scope of this study to include ^{23}Na, ^{51}V, and ^ {55}Mn NQR transitions. Also, I present a technique to observe ^{14}N NQR resonances through cross relaxation of the nitrogen polarization to adjacent proton spins. When the proton Zeeman splitting matches one nitrogen quadrupolar transition the remaining two ^ {14}N transitions can be detected by sweeping a saturating rf field through resonance. Additionally, simultaneous excitation of two nitrogen resonances provides signal enhancement which helps to connect transitions from the same site. In this way, we have observed nitrogen -14 resonances in several amino acids and polypeptides. This spectrometer has also been useful in the direct detection of methyl quantum tunneling splittings at 4.2 K. Tunneling frequencies of a homologous series of carboxylic acids were measured and for solids with equivalent crystal structures, an exponential correlation between the tunneling frequency and the enthalpy of fusion is observed. This correlation provides information about the contribution of intermolecular interactions to the energy barrier for methyl rotation.

  13. Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

    NARCIS (Netherlands)

    Lawson, John W.; Bauschlicher Jr., Charles W.; Toulouse, Julien; Filippi, Claudia; Umrigar, C.J.

    2008-01-01

    Previous calculations on model systems for the cooperative binding of two NO2 molecules to carbon nanotubes using density functional theory and second order Moller–Plesset perturbation theory gave results differing by 30 kcal/mol. Quantum Monte Carlo calculations are performed to study the role of e

  14. Quantum Monte Carlo simulation

    OpenAIRE

    Wang, Yazhen

    2011-01-01

    Contemporary scientific studies often rely on the understanding of complex quantum systems via computer simulation. This paper initiates the statistical study of quantum simulation and proposes a Monte Carlo method for estimating analytically intractable quantities. We derive the bias and variance for the proposed Monte Carlo quantum simulation estimator and establish the asymptotic theory for the estimator. The theory is used to design a computational scheme for minimizing the mean square er...

  15. A pilot study in non-human primates shows no adverse response to intravenous injection of quantum dots

    Science.gov (United States)

    Ye, Ling; Yong, Ken-Tye; Liu, Liwei; Roy, Indrajit; Hu, Rui; Zhu, Jing; Cai, Hongxing; Law, Wing-Cheung; Liu, Jianwei; Wang, Kai; Liu, Jing; Liu, Yaqian; Hu, Yazhuo; Zhang, Xihe; Swihart, Mark T.; Prasad, Paras N.

    2012-07-01

    Quantum dots have been used in biomedical research for imaging, diagnostics and sensing purposes. However, concerns over the cytotoxicity of their heavy metal constituents and conflicting results from in vitro and small animal toxicity studies have limited their translation towards clinical applications. Here, we show in a pilot study that rhesus macaques injected with phospholipid micelle-encapsulated CdSe/CdS/ZnS quantum dots do not exhibit evidence of toxicity. Blood and biochemical markers remained within normal ranges following treatment, and histology of major organs after 90 days showed no abnormalities. Our results show that acute toxicity of these quantum dots in vivo can be minimal. However, chemical analysis revealed that most of the initial dose of cadmium remained in the liver, spleen and kidneys after 90 days. This means that the breakdown and clearance of quantum dots is quite slow, suggesting that longer-term studies will be required to determine the ultimate fate of these heavy metals and the impact of their persistence in primates.

  16. The in vivo biodistribution and fate of CdSe quantum dots in the murine model: a laser ablation inductively coupled plasma mass spectrometry study.

    Science.gov (United States)

    Wang, TsingHai; Hsieh, HuiAn; Hsieh, YiKong; Chiang, ChiShiun; Sun, YuhChang; Wang, ChuFang

    2012-12-01

    Understanding the cytotoxicity of quantum dots strongly relies upon the development of new analytical techniques to gather information about various aspects of the system. In this study, we demonstrate the in vivo biodistribution and fate of CdSe quantum dots in the murine model by means of laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). By comparing the hot zones of each element acquired from LA-ICP-MS with those in fluorescence images, together with hematoxylin and eosin-stained images, we are able to perceive the fate and in vivo interactions between quantum dots and rat tissues. One hour after intravenous injection, we found that all of the quantum dots had been concentrated inside the spleen, liver and kidneys, while no quantum dots were found in other tissues (i.e., muscle, brain, lung, etc.). In the spleen, cadmium-114 signals always appeared in conjunction with iron signals, indicating that the quantum dots had been filtered from main vessels and then accumulated inside splenic red pulp. In the liver, the overlapped hot zones of quantum dots and those of phosphorus, copper, and zinc showed that these quantum dots have been retained inside hepatic cells. Importantly, it was noted that in the kidneys, quantum dots went into the cortical areas of adrenal glands. At the same time, hot zones of copper appeared in proximal tubules of the cortex. This could be a sign that the uptake of quantum dots initiates certain immune responses. Interestingly, the intensity of the selenium signals was not proportional to that of cadmium in all tissues. This could be the result of the decomposition of the quantum dots or matrix interference. In conclusion, the advantage in spatial resolution of LA-ICP-MS is one of the most powerful tools to probe the fate, interactions and biodistribution of quantum dots in vivo.

  17. Theoretical Study on Absorption of Magnetically Tunable Terahertz Quantum- Well Photodetectors

    Institute of Scientific and Technical Information of China (English)

    CHEN Yu-Ling; GUO Xu-Guang; CAO Jun-Cheng

    2006-01-01

    Because of the Zeeman splitting effect in diluted semiconductor (Zn,Cd,Mn)Se, the absorption spectrum of ZnSe/(Zn,Cd,Mn)Se quantum wells can be adjusted by magnetic field effectively. Within the effective-mass approximation, the conduction electronic structure and the absorption spectrum of ZnSe/(Zn,Cd,Mn)Se quantum wells subjected to in-plane magnetic Gelds are investigated. Our theoretical results show that it is possible to use the ZnSe/(Zn,Cd,Mn)Se quantum well as magnetically tunable terahertz photodetectors.

  18. Geometrical aspects of quantum spaces

    Energy Technology Data Exchange (ETDEWEB)

    Ho, P.M. [Lawrence Berkeley Lab., CA (United States). Theoretical Physics Group

    1996-05-11

    Various geometrical aspects of quantum spaces are presented showing the possibility of building physics on quantum spaces. In the first chapter the authors give the motivations for studying noncommutative geometry and also review the definition of a Hopf algebra and some general features of the differential geometry on quantum groups and quantum planes. In Chapter 2 and Chapter 3 the noncommutative version of differential calculus, integration and complex structure are established for the quantum sphere S{sub 1}{sup 2} and the quantum complex projective space CP{sub q}(N), on which there are quantum group symmetries that are represented nonlinearly, and are respected by all the aforementioned structures. The braiding of S{sub q}{sup 2} and CP{sub q}(N) is also described. In Chapter 4 the quantum projective geometry over the quantum projective space CP{sub q}(N) is developed. Collinearity conditions, coplanarity conditions, intersections and anharmonic ratios is described. In Chapter 5 an algebraic formulation of Reimannian geometry on quantum spaces is presented where Riemannian metric, distance, Laplacian, connection, and curvature have their quantum counterparts. This attempt is also extended to complex manifolds. Examples include the quantum sphere, the complex quantum projective space and the two-sheeted space. The quantum group of general coordinate transformations on some quantum spaces is also given.

  19. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

    Science.gov (United States)

    Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-01

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

  20. Estimation of effective temperatures in quantum annealers for sampling applications: A case study with possible applications in deep learning

    Science.gov (United States)

    Benedetti, Marcello; Realpe-Gómez, John; Biswas, Rupak; Perdomo-Ortiz, Alejandro

    2016-08-01

    An increase in the efficiency of sampling from Boltzmann distributions would have a significant impact on deep learning and other machine-learning applications. Recently, quantum annealers have been proposed as a potential candidate to speed up this task, but several limitations still bar these state-of-the-art technologies from being used effectively. One of the main limitations is that, while the device may indeed sample from a Boltzmann-like distribution, quantum dynamical arguments suggest it will do so with an instance-dependent effective temperature, different from its physical temperature. Unless this unknown temperature can be unveiled, it might not be possible to effectively use a quantum annealer for Boltzmann sampling. In this work, we propose a strategy to overcome this challenge with a simple effective-temperature estimation algorithm. We provide a systematic study assessing the impact of the effective temperatures in the learning of a special class of a restricted Boltzmann machine embedded on quantum hardware, which can serve as a building block for deep-learning architectures. We also provide a comparison to k -step contrastive divergence (CD-k ) with k up to 100. Although assuming a suitable fixed effective temperature also allows us to outperform one-step contrastive divergence (CD-1), only when using an instance-dependent effective temperature do we find a performance close to that of CD-100 for the case studied here.

  1. Quantum Malware

    CERN Document Server

    Wu, L A; Wu, Lian-Ao; Lidar, Daniel

    2005-01-01

    Quantum computation and communication offer unprecedented advantages compared to classical information processing. Currently, quantum communication is moving from laboratory prototypes into real-life applications. When quantum communication networks become more widespread it is likely that they will be subject to attacks by hackers, virus makers, and other malicious intruders. Here we introduce the concept of "quantum malware" to describe such human-made intrusions. We offer a simple solution for storage of quantum information in a manner which protects quantum networks from quantum malware.

  2. First principles DFT study of dye-sensitized CdS quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Kalpna; Singh, Kh. S. [Department of Physics, D. J. College, Baraut -250611, U.P. (India); Kishor, Shyam, E-mail: shyam387@gmail.com [Department of Chemistry, J. V. College, Baraut -250611, U.P. (India); Josefesson, Ida; Odelius, Michael [Fysikum, Albanova University Center, Stockholm University, S-106 91 Stockholm (Sweden); Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24

    Dye-sensitized quantum dots (QDs) are considered promising candidates for dye-sensitized solar cells. In order to maximize their efficiency, detailed theoretical studies are important. Here, we report a first principles density functional theory (DFT) investigation of experimentally realized dye - sensitized QD / ligand systems, viz., Cd{sub 16}S{sub 16}, capped with acetate molecules and a coumarin dye. The hybrid B3LYP functional and a 6−311+G(d,p)/LANL2dz basis set are used to study the geometric, energetic and electronic properties of these clusters. There is significant structural rearrangement in all the clusters studied - on the surface for the bare QD, and in the positions of the acetate / dye ligands for the ligated QDs. The density of states (DOS) of the bare QD shows states in the band gap, which disappear on surface passivation with the acetate molecules. Interestingly, in the dye-sensitised QD, the HOMO is found to be localized mainly on the dye molecule, while the LUMO is on the QD, as required for photo-induced electron injection from the dye to the QD.

  3. Combined Docking and Quantum Chemical Study on CYP-Mediated Metabolism of Estrogens in Man.

    Science.gov (United States)

    Lábas, Anikó; Krámos, Balázs; Oláh, Julianna

    2017-02-20

    Long-term exposure to estrogens seriously increases the incidence of various diseases including breast cancer. Experimental studies indicate that cytochrome P450 (CYP) enzymes catalyze the bioactivation of estrogens to catechols, which can exert their harmful effects via various routes. It has been shown that the 4-hydroxylation pathway of estrogens is the most malign, while 2-hydroxylation is considered a benign pathway. It is also known experimentally that with increasing unsaturation of ring B of estrogens the prevalence of the 4-hydroxylation pathway significantly increases. In this study, we used a combination of structural analysis, docking, and quantum chemical calculations at the B3LYP/6-311+G* level to investigate the factors that influence the regioselectivity of estrogen metabolism in man. We studied the structure of human estrogen metabolizing enzymes (CYP1A1, CYP1A2, CYP1B1, and CYP3A4) in complex with estrone using docking and investigated the susceptibility of estrone, equilin, and equilenin (which only differ in the unsaturation of ring B) to undergo 2- and 4-hydroxylation using several models of CYP enzymes (Compound I, methoxy, and phenoxy radical). We found that even the simplest models could account for the experimental difference between the 2- and 4- hydroxylation pathways and thus might be used for fast screening purposes. We also show that reactivity indices, specifically in this case the radical and nucleophilic condensed Fukui functions, also correctly predict the likeliness of estrogen derivatives to undergo 2- or 4-hydroxylation.

  4. Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining.

    Science.gov (United States)

    Wedler, Henry B; Pemberton, Ryan P; Lounnas, Valère; Vriend, Gert; Tantillo, Dean J; Wang, Selina C

    2015-05-01

    Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

  5. Functional renormalization group study of parallel double quantum dots: Effects of asymmetric dot-lead couplings

    Science.gov (United States)

    Protsenko, V. S.; Katanin, A. A.

    2017-06-01

    We explore the effects of asymmetry of hopping parameters between double parallel quantum dots and the leads on the conductance and a possibility of local magnetic moment formation in this system using functional renormalization group approach with the counterterm. We demonstrate a possibility of a quantum phase transition to a local moment regime [so-called singular Fermi liquid (SFL) state] for various types of hopping asymmetries and discuss respective gate voltage dependencies of the conductance. We show that, depending on the type of the asymmetry, the system can demonstrate either a first-order quantum phase transition to an SFL state, accompanied by a discontinuous change of the conductance, similarly to the symmetric case, or the second-order quantum phase transition, in which the conductance is continuous and exhibits Fano-type asymmetric resonance near the transition point. A semianalytical explanation of these different types of conductance behavior is presented.

  6. Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining

    NARCIS (Netherlands)

    Wedler, H.B.; Pemberton, R.P.; Lounnas, V.; Vriend, G.; Tantillo, D.J.; Wang, S.C.

    2015-01-01

    Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

  7. Study of Planar Models in Quantum Mechanics, Field theory and Gravity

    CERN Document Server

    Kumar, Sarmistha

    2014-01-01

    Instantons, monopoles and vortices have become paradigms of topological structures in field theory and quantum mechanics, with important applications in particle physics, astrophysics, condensed matter physics and mathematics. We have discussed here the self-dual Chern-Simons theory specially in (2+1) dimensions. we start with a relevant topological quantum mechanical model (such as Landau problem consisting of two basic chiral oscillators) and extrapolate the analysis to (2+1)dimensional vector field theory. Aspects of selfdual symmetry in topologically massive gravity model were also considered using three different approaches. We have demonstrated how duality symmetric (or chiral) actions are already present in the quantum mechanical examples such as in usual harmonic oscillator. Using the chiral oscillator form, we will briefly develop the key concepts of the soldering mechanism. We have also discussed the non commutative property of such quantum models. Models involving higher order derivative of Abelian...

  8. Evolving Quantum Oracles with Hybrid Quantum-inspired Evolutionary Algorithm

    CERN Document Server

    Ding, S; Yang, Q; Ding, Shengchao; Jin, Zhi; Yang, Qing

    2006-01-01

    Quantum oracles play key roles in the studies of quantum computation and quantum information. But implementing quantum oracles efficiently with universal quantum gates is a hard work. Motivated by genetic programming, this paper proposes a novel approach to evolve quantum oracles with a hybrid quantum-inspired evolutionary algorithm. The approach codes quantum circuits with numerical values and combines the cost and correctness of quantum circuits into the fitness function. To speed up the calculation of matrix multiplication in the evaluation of individuals, a fast algorithm of matrix multiplication with Kronecker product is also presented. The experiments show the validity and the effects of some parameters of the presented approach. And some characteristics of the novel approach are discussed too.

  9. Avoiding Quantum Chaos in Quantum Computation

    CERN Document Server

    Berman, G P; Izrailev, F M; Tsifrinovich, V I

    2001-01-01

    We study a one-dimensional chain of nuclear $1/2-$spins in an external time-dependent magnetic field. This model is considered as a possible candidate for experimental realization of quantum computation. According to the general theory of interacting particles, one of the most dangerous effects is quantum chaos which can destroy the stability of quantum operations. According to the standard viewpoint, the threshold for the onset of quantum chaos due to an interaction between spins (qubits) strongly decreases with an increase of the number of qubits. Contrary to this opinion, we show that the presence of a magnetic field gradient helps to avoid quantum chaos which turns out to disappear with an increase of the number of qubits. We give analytical estimates which explain this effect, together with numerical data supporting

  10. Quantum-chemical studies of quasi-one-dimensional electron systems. 1. Polyenes

    Directory of Open Access Journals (Sweden)

    Yuriy Kruglyak

    2015-05-01

    Full Text Available This review is devoted to the basic problem in quantum theory of quasi-one-dimensional electron systems like polyenes (Part 1 and cumulenes (Part 2 – physical origin of the forbidden zone in these and analogous 1D electron systems due to two possible effects – Peierls instability (bond alternation and Mott instability (electron correlation. Both possible contradiction and coexistence of the Mott and Peierls instabilities are summerized on the basis of the Kiev quantum chemistry team research projects.

  11. Numerical Study on Quantum Walks Implemented on the Cascade Rotational Transitions in a Diatomic Molecule

    CERN Document Server

    Matsuoka, Leo; Hashimoto, Masashi; Yokoyama, Keiichi

    2011-01-01

    We propose an implementation scheme for the continuous-time quantum walk using a diatomic molecule and an optical frequency comb. We show an analogy between the quantum walk and the cascade rotational transitions induced by the optical frequency comb whose frequency peaks are tuned to the pure rotational transitions in the molecule. The strategy to compensate for the centrifugal distortion of the real molecule is also demonstrated.

  12. An integrated study on antimicrobial activity and ecotoxicity of quantum dots and quantum dots coated with the antimicrobial peptide indolicidin

    Directory of Open Access Journals (Sweden)

    Galdiero E

    2016-08-01

    Full Text Available Emilia Galdiero,1 Antonietta Siciliano,1 Valeria Maselli,1 Renato Gesuele,1 Marco Guida,1 Domenico Fulgione,1 Stefania Galdiero,2 Lucia Lombardi,3 Annarita Falanga2 1Department of Biology, University of Naples “Federico II”, Naples, Italy; 2Department of Pharmacy and Cirpeb, University of Naples “Federico II”, Naples, Italy; 3Department of Experimental Medicine, Second University of Naples, Naples, Italy Abstract: This study attempts to evaluate the antimicrobial activity and the ecotoxicity of quantum dots (QDs alone and coated with indolicidin. To meet this objective, we tested the level of antimicrobial activity on Gram-positive and Gram-negative bacteria, and we designed an ecotoxicological battery of test systems and indicators able to detect different effects using a variety of end points. The antibacterial activity was analyzed against Staphylococcus aureus (ATCC 6538, Pseudomonas aeruginosa (ATCC 1025, Escherichia coli (ATCC 11229, and Klebsiella pneumoniae (ATCC 10031, and the results showed an improved germicidal action of QDs-Ind. Toxicity studies on Daphnia magna indicated a decrease in toxicity for QDs-Ind compared to QDs alone, lack of bioluminescence inhibition on Vibrio fisheri, and no mutations in Salmonella typhimurium TA 100. The comet assay and oxidative stress experiments performed on D. magna showed a genotoxic and an oxidative damage with a dose–response trend. Indolicidin retained its activity when bound to QDs. We observed an enhanced activity for QDs-Ind. The presence of indolicidin on the surface of QDs was able to decrease its QDs toxicity. Keywords: peptide, quantum dots, ecotoxicity, antimicrobial activity, oxidative stress, genotoxicity

  13. AN ANTHOLOGY OF THE DISTINGUISHED ACHIEVEMENTS IN SCIENCE AND TECHNIQUE. PART 34: DISCOVERY AND STUDY OF QUANTUM-WAVE NATURE OF MICROSCOPIC WORLD OF MATTER

    Directory of Open Access Journals (Sweden)

    M. I. Baranov

    2016-11-01

    Full Text Available Purpose. Implementation of brief analytical review of the basic distinguished scientific achievements of the world scientists-physicists in area of discovery and study of quantum-wave nature of physical processes and phenomena flowing in the microscopic world of circumferential people matter. Methodology. Scientific methods of collection, analysis and analytical treatment of scientific and technical information in area of theoretical and experimental physics, devoted the results of researches| of quantum and physical processes flowing in nature on atomic and subatomic levels. Results. The brief scientific and technical review of the basic scientific discovery and achievements of scientists-physicists is resulted in area of structure of atom of matter, generation, radiation, distribution and absorption of physical bodies of short-wave hertzian waves, indicative on a dominating role in the microscopic financial world of positions and conformities to the law of wave (by quantum mechanics, carrying especially probabilistic character a microstructure. Originality. Systematization is executed with exposition in the short concentrated form| of the known materials| on the quantum theory (electromagnetic of caloradiance, quantum theory of atom, electronic waves, quantum theory of actinoelectricity, quantum statistics of microparticless, quantum theory of the phenomenon superfluidity of liquid helium, quantum electronics and quantum-wave nature of drift of lone electrons in the metal of explorers with an electric current. Practical value. Popularization and deepening of fundamental physical and technical knowledges for students and engineer and technical specialists in area of classic and quantum physics, extending their scientific range of interests, and also support a further scientific study by them surrounding nature and to development of scientific and technical progress in society.

  14. Quantum Monte Carlo study on the phase transition for a generalized two-dimensional staggered dimerized Heisenberg model

    Institute of Scientific and Technical Information of China (English)

    Zheng Rui; Liu Bang-Gui

    2012-01-01

    In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models,we study a generalized staggered dimer model named the J0 J1-J2 model,which corresponds to the staggered J J’ model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and 0,respectively.Using the quantum Monte Carlo method,we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1as a function of coupling ratio α =J2/J0.We extract all the critical values of the coupling ratio αc for these models,and we also obtain the critical exponents v,β/v,and η using different finite-size scaling ans(a)tz,.All these exponents are not consistent with the three-dimensional Heisenberg universality class,indicating some unconventional quantum ciritcial points in these models.

  15. Quantum CPU and Quantum Algorithm

    OpenAIRE

    Wang, An Min

    1999-01-01

    Making use of an universal quantum network -- QCPU proposed by me\\upcite{My1}, it is obtained that the whole quantum network which can implement some the known quantum algorithms including Deutsch algorithm, quantum Fourier transformation, Shor's algorithm and Grover's algorithm.

  16. Quantum Computer Games: Quantum Minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-01-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

  17. Quantum Computer Games: Quantum Minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-01-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

  18. Antwerp Advanced Study Institute on Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter

    CERN Document Server

    Camp, Piet

    1985-01-01

    The 1984 Advanced Study Institute on "Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter" took place at the Corsendonk Conference Center, close to the City of Antwerpen, from July 16 till 27, 1984. This NATO Advanced Study Institute was motivated by the research in my Institute, where, in 1971, a project was started on "ab-initio" phonon calculations in Silicon. I~ is my pleasure to thank several instances and people who made this ASI possible. First of all, the sponsor of the Institute, the NATO Scientific Committee. Next, the co-sponsors: Agfa-Gevaert, Bell Telephone Mfg. Co. N.V., C & A, Esso Belgium·, CDC Belgium, Janssens Pharmaceutica, Kredietbank and the Scientific Office of the U.S. Army. Special thanks are due to Dr. P. Van Camp and Drs. H. Nachtegaele, who, over several months, prepared the practical aspects of the ASI with the secretarial help of Mrs. R.-M. Vandekerkhof. I also like to. thank Mrs. M. Cuyvers who prepared and organized the subject and material ...

  19. Microscopic study of the (2)/(5) fractional quantum Hall edge

    Science.gov (United States)

    Sreejith, G. J.; Jolad, Shivakumar; Sen, Diptiman; Jain, Jainendra K.

    2011-12-01

    This paper reports on our study of the edge of the (2)/(5) fractional quantum Hall state, which is more complicated than the edge of the (1)/(3) state because of the presence of edge sectors corresponding to different partitions of composite fermions in the lowest two Λ levels. The addition of an electron at the edge is a nonperturbative process and it is not a priori obvious in what manner the added electron distributes itself over these sectors. We show, from a microscopic calculation, that when an electron is added at the edge of the ground state in the [N1,N2] sector, where N1 and N2 are the numbers of composite fermions in the lowest two Λ levels, the resulting state lies in either [N1+1,N2] or [N1,N2+1] sectors; adding an electron at the edge is thus equivalent to adding a composite fermion at the edge. The coupling to other sectors of the form [N1+1+k,N2-k], k integer, is negligible in the asymptotically low-energy limit. This study also allows a detailed comparison with the two-boson model of the (2)/(5) edge. We compute the spectral weights and find that while the individual spectral weights are complicated and nonuniversal, their sum is consistent with an effective two-boson description of the (2)/(5) edge.

  20. A fluorescence microscopy study of quantum dots as fluorescent probes for brain tumor diagnosis

    Science.gov (United States)

    Wang, Jingjing; Vernier, P. Thomas; Sun, Yinghua; Gundersen, Martin A.; Marcu, Laura

    2005-03-01

    In vivo fluorescent spectroscopy and imaging using endogenous and exogenous sources of contrast can provide new approaches for enhanced demarcation of brain tumor margins and infiltration. Quantum dots (QDs), nanometer-size fluorescent probes, represent excellent contrast agents for biomedical imaging due to their broader excitation spectrum, narrower emission spectra, and higher sensitivity and stability. The epidermal growth factor receptor (EGFR) is implicated in the development and progression of a number of human solid tumors including brain tumors and thus a potential target for brain tumor diagnosis. In this study, we investigate the up-take of ODs by brain tumor cells and the potential use of EGFR-targeted QDs for enhanced optical imaging of brain tumors. We conducted fluorescence microscopy studies of the up-take mechanism of the anti-EGFR-ODs complexes by Human U87, and SKMG-3 glioblastoma cells. Our preliminary results show that QDs can enter into glioma cells through anti-EGFR mediated endocytosis, suggesting that these nano-size particles can tag brain tumor cells.

  1. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision.

    Science.gov (United States)

    Li, Ying; Kalia, Rajiv K; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-14

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.

  2. Cytotoxicity of cadmium-containing quantum dots based on a study using a microfluidic chip

    Science.gov (United States)

    Zheng, Xiannuo; Tian, Jing; Weng, Lixing; Wu, Lei; Jin, Qinghui; Zhao, Jianlong; Wang, Lianhui

    2012-02-01

    There is a lack of reliable nanotoxicity assays available for monitoring and quantifying multiple cellular events in cultured cells. In this study, we used a microfluidic chip to systematically investigate the cytotoxicity of three kinds of well-characterized cadmium-containing quantum dots (QDs) with the same core but different shell structures, including CdTe core QDs, CdTe/CdS core-shell QDs, and CdTe/CdS/ZnS core-shell-shell QDs, in HEK293 cells. Using the microfluidic chip combined with fluorescence microscopy, multiple QD-induced cellular events including cell morphology, viability, proliferation, and QD uptake were simultaneously analysed. The three kinds of QDs showed significantly different cytotoxicities. The CdTe QDs, which are highly toxic to HEK293 cells, resulted in remarkable cellular and nuclear morphological changes, a dose-dependent decrease in cell viability, and strong inhibition of cell proliferation; the CdTe/CdS QDs were moderately toxic but did not significantly affect the proliferation of HEK293 cells; while the CdTe/CdS/ZnS QDs had no detectable influence on cytotoxicity with respect to cell morphology, viability, and proliferation. Our data indicated that QD cytotoxicity was closely related to their surface structures and specific physicochemical properties. This study also demonstrated that the microfluidic chip could serve as a powerful tool to systematically evaluate the cytotoxicity of nanoparticles in multiple cellular events.

  3. A quantum chemistry study for ionic liquids applied to gas capture and separation.

    Science.gov (United States)

    Damas, Giane B; Dias, Amina B A; Costa, Luciano T

    2014-07-31

    In recent years, the global climate change is in evidence and it is almost a consensus that it is caused by the greenhouse gases emissions. An alternative to reduce these emissions is carbon capture and storage (CCS), which employs solvents based on amine compounds. In this scene, ionic liquids (IL) have been investigated to a greater extent for this application. In this work, we make an evaluation of interactions between gases (CO2, SO2, and H2S) and anion/cation from IL, as well as cation-anion interactions. For this, quantum calculations under vacuum were performed at the B3LYP/6-311+G** level of theory and using the M06-2X functional, where dispersion effects are considered. Among the well-studied systems based on imidazolium cations and fluorinated anions, we also studied the tetraalkylammonium, tetraalkylphosphonium, ether-functionalized imidazolium based systems, and tetrahexylammonium bis(trifluoromethanesulfonyl)imide, [THA][Tf2N], as a potential prototype. The ion pairs evaluated include [Tf2N](-)-based IL, with alkyl chain varying from [C1mim](+) to [C8mim](+) and [C1mim](+)-based IL. We found that the anion becomes more available to interact with gas with the weakening of the cation-anion interaction. [THA][Tf2N] has a binding energy of -274.89 kJ/mol at the B3LYP/6-311+G** level of theory, which is considered energetically interesting to gas capture applications.

  4. Uranium and thorium hydride complexes as multielectron reductants: a combined neutron diffraction and quantum chemical study.

    Science.gov (United States)

    Grant, Daniel J; Stewart, Timothy J; Bau, Robert; Miller, Kevin A; Mason, Sax A; Gutmann, Matthias; McIntyre, Garry J; Gagliardi, Laura; Evans, William J

    2012-03-19

    The unusual uranium reaction system in which uranium(4+) and uranium(3+) hydrides interconvert by formal bimetallic reductive elimination and oxidative addition reactions, [(C(5)Me(5))(2)UH(2)](2) (1) ⇌ [(C(5)Me(5))(2)UH](2) (2) + H(2), was studied by employing multiconfigurational quantum chemical and density functional theory methods. 1 can act as a formal four-electron reductant, releasing H(2) gas as the byproduct of four H(2)/H(-) redox couples. The calculated structures for both reactants and products are in good agreement with the X-ray diffraction data on 2 and 1 and the neutron diffraction data on 1 obtained under H(2) pressure as part of this study. The interconversion of the uranium(4+) and uranium(3+) hydride species was calculated to be near thermoneutral (~-2 kcal/mol). Comparison with the unknown thorium analogue, [(C(5)Me(5))(2)ThH](2), shows that the thorium(4+) to thorium(3+) hydride interconversion reaction is endothermic by 26 kcal/mol.

  5. Biomolecular dynamics studied with IR-spectroscopy using quantum cascade lasers combined with nanosecond perturbation techniques

    Science.gov (United States)

    Popp, Alexander; Scheerer, David; Heck, Benjamin; Hauser, Karin

    2017-06-01

    Early events of protein folding can be studied with fast perturbation techniques triggering non-equilibrium relaxation dynamics. A nanosecond laser-excited pH-jump or temperature-jump (T-jump) was applied to initiate helix folding or unfolding of poly-L-glutamic acid (PGA). PGA is a homopolypeptide with titratable carboxyl side-chains whose protonation degree determines the PGA conformation. A pH-jump was realized by the photochemical release of protons and induces PGA folding due to protonation of the side-chains. Otherwise, the helical conformation can be unfolded by a T-jump. We operated under conditions where PGA does not aggregate and temperature and pH are the regulatory properties of its conformation. The experiments were performed in such a manner that the folding/unfolding jump proceeded to the same PGA conformation. We quantified the increase/decrease in helicity induced by the pH-/T-jump and demonstrated that the T-jump results in a relatively small change in helical content in contrast to the pH-jump. This is caused by the strong pH-dependence of the PGA conformation. The conformational changes were detected by time-resolved single wavelength IR-spectroscopy using quantum cascade lasers (QCL). We could independently observe the kinetics for α-helix folding and unfolding in PGA by using different perturbation techniques and demonstrate the high sensitivity of time-resolved IR-spectroscopy to study protein folding mechanisms.

  6. Quantum groups: Geometry and applications

    Energy Technology Data Exchange (ETDEWEB)

    Chu, C.S. [Lawrence Berkeley Lab., CA (United States). Theoretical Physics Group

    1996-05-13

    The main theme of this thesis is a study of the geometry of quantum groups and quantum spaces, with the hope that they will be useful for the construction of quantum field theory with quantum group symmetry. The main tool used is the Faddeev-Reshetikhin-Takhtajan description of quantum groups. A few content-rich examples of quantum complex spaces with quantum group symmetry are treated in details. In chapter 1, the author reviews some of the basic concepts and notions for Hopf algebras and other background materials. In chapter 2, he studies the vector fields of quantum groups. A compact realization of these vector fields as pseudodifferential operators acting on the linear quantum spaces is given. In chapter 3, he describes the quantum sphere as a complex quantum manifold by means of a quantum stereographic projection. A covariant calculus is introduced. An interesting property of this calculus is the existence of a one-form realization of the exterior differential operator. The concept of a braided comodule is introduced and a braided algebra of quantum spheres is constructed. In chapter 4, the author considers the more general higher dimensional quantum complex projective spaces and the quantum Grassman manifolds. Differential calculus, integration and braiding can be introduced as in the one dimensional case. Finally, in chapter 5, he studies the framework of quantum principal bundle and construct the q-deformed Dirac monopole as a quantum principal bundle with a quantum sphere as the base and a U(1) with non-commutative calculus as the fiber. The first Chern class can be introduced and integrated to give the monopole charge.

  7. Quantum statistics on graphs

    CERN Document Server

    Harrison, JM; Robbins, JM; 10.1098/rspa.2010.0254

    2011-01-01

    Quantum graphs are commonly used as models of complex quantum systems, for example molecules, networks of wires, and states of condensed matter. We consider quantum statistics for indistinguishable spinless particles on a graph, concentrating on the simplest case of abelian statistics for two particles. In spite of the fact that graphs are locally one-dimensional, anyon statistics emerge in a generalized form. A given graph may support a family of independent anyon phases associated with topologically inequivalent exchange processes. In addition, for sufficiently complex graphs, there appear new discrete-valued phases. Our analysis is simplified by considering combinatorial rather than metric graphs -- equivalently, a many-particle tight-binding model. The results demonstrate that graphs provide an arena in which to study new manifestations of quantum statistics. Possible applications include topological quantum computing, topological insulators, the fractional quantum Hall effect, superconductivity and molec...

  8. Quantum Cosmology: Effective Theory

    CERN Document Server

    Bojowald, Martin

    2012-01-01

    Quantum cosmology has traditionally been studied at the level of symmetry-reduced minisuperspace models, analyzing the behavior of wave functions. However, in the absence of a complete full setting of quantum gravity and detailed knowledge of specific properties of quantum states, it remained difficult to make testable predictions. For quantum cosmology to be part of empirical science, it must allow for a systematic framework in which corrections to well-tested classical equations can be derived, with any ambiguities and ignorance sufficiently parameterized. As in particle and condensed-matter physics, a successful viewpoint is one of effective theories, adapted to specific issues one encounters in quantum cosmology. This review presents such an effective framework of quantum cosmology, taking into account, among other things, space-time structures, covariance, the problem of time and the anomaly issue.

  9. Quantum information theory

    CERN Document Server

    Wilde, Mark M

    2017-01-01

    Developing many of the major, exciting, pre- and post-millennium developments from the ground up, this book is an ideal entry point for graduate students into quantum information theory. Significant attention is given to quantum mechanics for quantum information theory, and careful studies of the important protocols of teleportation, superdense coding, and entanglement distribution are presented. In this new edition, readers can expect to find over 100 pages of new material, including detailed discussions of Bell's theorem, the CHSH game, Tsirelson's theorem, the axiomatic approach to quantum channels, the definition of the diamond norm and its interpretation, and a proof of the Choi–Kraus theorem. Discussion of the importance of the quantum dynamic capacity formula has been completely revised, and many new exercises and references have been added. This new edition will be welcomed by the upcoming generation of quantum information theorists and the already established community of classical information theo...

  10. Optical and Surface Characterization Studies of CdSe Quantum Dots Undergoing Photooxidation

    Science.gov (United States)

    Powell, Lauren C. J.

    Realization of the potential of Quantum Dots (QDs) for biological, energy-efficient lighting and energy harvesting applications requires that their long-term photostability be improved, especially with regards to protection from photooxidation. The overarching objective of this project was the determination of the chemical and physical mechanisms of photooxidation of CdSe QDs. Pittsburgh-based Crystalplex, Inc. provided CdSe QDs with different organic ligands for this research. Three integrated in situ and ex situ characterization techniques were used to observe changes in optical behavior, QD morphology, and surface chemistry during photooxidation conditions. Single-molecule fluorescence microscopy experiments were used to observe real-time changes in the photoluminescence (PL) behavior of single QDs with oleic and lauric acid ligands. The QDs are exposed to 1 atm of pure O2, dry Ar, Ar bubbled through DI water, or air in an environmental chamber and excited with a 488 nm light. Changes in PL intensities were analyzed with respect to the periods of exposure to controlled atmospheres and light. Samples illuminated continuously exhibited strong photoenhancement effects, while those kept in the dark showed atmospheric-dependent PL loss. Microstructural and chemical identification was performed with aberration-corrected transmission electron microscopy (TEM). Ex situ exposures of QD samples to air, dry O2, and dry Ar revealed changes in surface oxide growth with respect to exposure length, illumination, and column vacuum pressure. Samples exposed to air and light exhibited the most extensive photooxidation. Quantum dots with oleic acid ligands were treated with UV/ozone plasma, and extensive degradation of QDs was observed. X-ray photoemission spectroscopy (XPS) measurements at CMU were used to identify the chemical and bonding states of the surface species before and after photooxidation. Analysis of the acquired spectra showed that exposure to below-bandgap light

  11. Synthesis, characterization, Raman, and surface enhanced Raman studies of semiconductor quantum dots

    Science.gov (United States)

    Pan, Yi

    The major contributions and discoveries of the dissertation include: (1) Homogeneous nucleation processes for the formation of nanocrystals can occur at low temperature and do not need to proceed at high temperature to overcome a high energy barrier. Monodisperse PbS quantum dots (QDs) obtained with nucleation and growth at 45°C support this finding. (2) Monodisperse single elemental Se QDs can be produced by simple solution crystallization from TDE (1-tetradecene) or ODE (1-octadecene). (3) TDE is a better non-coordinating solvent compare to ODE. STDE (S dissolved in TDE) and SeTDE (Se dissolved in TDE) are stable reagents with long storage time. They can be used as universal precursors for S-containing and Se-containing QDs. (4) QDs synthesis can be carried out at low temperature and relatively short reaction time using the simple, non-injection, one-pot synthetic method. (5) The one-pot method can be extended for the synthesis of QDs and graphene oxide nanocomposites and metal and graphene oxide nanocomposites. (6) PbCl2-OLA (oleylamine) is a universal system for the synthesis of Pb-chaclogenides QDs. (7) Surface enhanced Raman spectroscopy (SERS) is used to probe both size and wave length dependent quantum confinement effects (QCEs) of PbS QDs. (8) Raman spectroscopy is a powerful tool to elucidate crystal structure of Se nanoclusters with size of 1--2 nm. Semiconductor QDs have attracted considerable attention due to their potential for energy-efficient materials in optoelectronic and solar cell applications. When the radius of a QD is decreased to that of the exciton Bohr radius, the valence and conduction bands are known to split into narrower bands due to QCEs. QCEs are both size and wave length dependent. We have developed, synthesized and characterized a series of Pb-chaclogenide QDs, which all the sizes of the QDs are monodisperse and smaller than their respective exciton Bohr radius, to study the QCEs of these QDs. SERS is used as a crucial tool to

  12. Quantum Einstein gravity. Advancements of heat kernel-based renormalization group studies

    Energy Technology Data Exchange (ETDEWEB)

    Groh, Kai

    2012-10-15

    The asymptotic safety scenario allows to define a consistent theory of quantized gravity within the framework of quantum field theory. The central conjecture of this scenario is the existence of a non-Gaussian fixed point of the theory's renormalization group flow, that allows to formulate renormalization conditions that render the theory fully predictive. Investigations of this possibility use an exact functional renormalization group equation as a primary non-perturbative tool. This equation implements Wilsonian renormalization group transformations, and is demonstrated to represent a reformulation of the functional integral approach to quantum field theory. As its main result, this thesis develops an algebraic algorithm which allows to systematically construct the renormalization group flow of gauge theories as well as gravity in arbitrary expansion schemes. In particular, it uses off-diagonal heat kernel techniques to efficiently handle the non-minimal differential operators which appear due to gauge symmetries. The central virtue of the algorithm is that no additional simplifications need to be employed, opening the possibility for more systematic investigations of the emergence of non-perturbative phenomena. As a by-product several novel results on the heat kernel expansion of the Laplace operator acting on general gauge bundles are obtained. The constructed algorithm is used to re-derive the renormalization group flow of gravity in the Einstein-Hilbert truncation, showing the manifest background independence of the results. The well-studied Einstein-Hilbert case is further advanced by taking the effect of a running ghost field renormalization on the gravitational coupling constants into account. A detailed numerical analysis reveals a further stabilization of the found non-Gaussian fixed point. Finally, the proposed algorithm is applied to the case of higher derivative gravity including all curvature squared interactions. This establishes an improvement

  13. Molecular internal dynamics studied by quantum path interferences in high order harmonic generation

    Energy Technology Data Exchange (ETDEWEB)

    Zaïr, Amelle, E-mail: azair@imperial.ac.uk [Imperial College London, Department of Physics, Blackett Laboratory Laser Consortium, London SW7 2AZ (United Kingdom); Siegel, Thomas; Sukiasyan, Suren; Risoud, Francois; Brugnera, Leonardo; Hutchison, Christopher [Imperial College London, Department of Physics, Blackett Laboratory Laser Consortium, London SW7 2AZ (United Kingdom); Diveki, Zsolt; Auguste, Thierry [Service des Photons, Atomes et Molécules, CEA-Saclay, 91191 Gif-sur-Yvette (France); Tisch, John W.G. [Imperial College London, Department of Physics, Blackett Laboratory Laser Consortium, London SW7 2AZ (United Kingdom); Salières, Pascal [Service des Photons, Atomes et Molécules, CEA-Saclay, 91191 Gif-sur-Yvette (France); Ivanov, Misha Y.; Marangos, Jonathan P. [Imperial College London, Department of Physics, Blackett Laboratory Laser Consortium, London SW7 2AZ (United Kingdom)

    2013-03-12

    Highlights: ► Electronic trajectories in high order harmonic generation encodes attosecond and femtosecond molecular dynamical information. ► The observation of these quantum paths allows us to follow nuclear motion after ionization. ► Quantum paths interference encodes a signature of superposition of ionization channels. ► Quantum paths interference encodes a signature of transfer of population between channels due to laser coupling. ► Quantum paths interference is a promising technique to resolve ultra-fast dynamical processes after ionization. - Abstract: We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to information about intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidence that the long trajectory contribution is more dependent upon the molecular species than the short one, providing a high sensitivity to cation nuclear dynamics from 100’s of as to a few fs after ionisation. Using theoretical approaches based on the strong field approximation and numerical integration of the time dependent Schrödinger equation, we examine how quantum path interferences encode electronic motion when the molecules are aligned. We show that the interferences are dependent upon which ionisation channels are involved and any superposition between them. In particular, quantum path interferences can encode signatures of electron dynamics if the laser field drives a coupling between the channels. Hence, molecular quantum path interferences are a promising method for attosecond spectroscopy, allowing the resolution of ultra-fast charge migration in molecules after ionisation in a self-referenced manner.

  14. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    DEFF Research Database (Denmark)

    Meusinger, Carl; Berhanu, Tesfaye A.; Erbland, Joseph

    2014-01-01

    Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes...... undergoing secondary (recombination) chemistry. Modeled NOx emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼ 1%, much lower than reported for aqueous chemistry. A companion paper...... presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study....

  15. Quantum memristors

    Science.gov (United States)

    Pfeiffer, P.; Egusquiza, I. L.; di Ventra, M.; Sanz, M.; Solano, E.

    2016-07-01

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.

  16. Strain-induced vertical self-organization of semiconductor quantum dots: A computational study

    Energy Technology Data Exchange (ETDEWEB)

    Shtinkov, N., E-mail: nshtinkov@uottawa.ca [Department of Physics, University of Ottawa, 150 Louis Pasteur, Ottawa (Ontario) K1N 6N5 (Canada)

    2013-12-28

    Atomistic strain simulations based on the valence force field method are employed to study the vertical arrangements of semiconductor quantum dot (QD) multilayers. The effects of the QD shape, dimensions, and materials parameters are systematically investigated, varying independently the following parameters: spacer width H, QD lateral spacing D, base b, and height h, slope of the side facets, elastic properties of the dot and the substrate materials, and lattice mismatch between the dot and the substrate. The transition between vertically aligned and anti-aligned structures is found to be determined mainly by the ratios H/D and b/D, as well as by the strain anisotropy of the substrate and to a lesser extent of the QD. The dependence on the QD height h is significant only for steep side facets and large aspect ratios h/b, and the effects of the lattice mismatch strain and the bulk elastic moduli are found to be negligible. The comparison with experimental data shows an excellent agreement with the results from the simulations, demonstrating that the presented analysis results in precise theoretical predictions for the vertical self-organization regime in a wide range of QD materials systems.

  17. Cytotoxicity and fluorescence studies of silica-coated CdSe quantum dots for bioimaging applications

    Energy Technology Data Exchange (ETDEWEB)

    Vibin, Muthunayagam [University of Kerala, Department of Biochemistry (India); Vinayakan, Ramachandran [National Institute for Interdisciplinary Science and Technology (CSIR), Photosciences and Photonics (India); John, Annie [Sree Chitra Tirunal Institute of Medical Sciences and Technology, Biomedical Technology Wing (India); Raji, Vijayamma; Rejiya, Chellappan S.; Vinesh, Naresh S.; Abraham, Annie, E-mail: annieab2@yahoo.co.in [University of Kerala, Department of Biochemistry (India)

    2011-06-15

    The toxicological effects of silica-coated CdSe quantum dots (QDs) were investigated systematically on human cervical cancer cell line. Trioctylphosphine oxide capped CdSe QDs were synthesized and rendered water soluble by overcoating with silica, using aminopropyl silane as silica precursor. The cytotoxicity studies were conducted by exposing cells to freshly synthesized QDs as a function of time (0-72 h) and concentration up to micromolar level by Lactate dehydrogenase assay, MTT [3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide] assay, Neutral red cell viability assay, Trypan blue dye exclusion method and morphological examination of cells using phase contrast microscope. The in vitro analysis results showed that the silica-coated CdSe QDs were nontoxic even at higher loadings. Subsequently the in vivo fluorescence was also demonstrated by intravenous administration of the QDs in Swiss albino mice. The fluorescence images in the cryosections of tissues depicted strong luminescence property of silica-coated QDs under biological conditions. These results confirmed the role of these luminescent materials in biological labeling and imaging applications.

  18. Cytotoxicity and fluorescence studies of silica-coated CdSe quantum dots for bioimaging applications

    Science.gov (United States)

    Vibin, Muthunayagam; Vinayakan, Ramachandran; John, Annie; Raji, Vijayamma; Rejiya, Chellappan S.; Vinesh, Naresh S.; Abraham, Annie

    2011-06-01

    The toxicological effects of silica-coated CdSe quantum dots (QDs) were investigated systematically on human cervical cancer cell line. Trioctylphosphine oxide capped CdSe QDs were synthesized and rendered water soluble by overcoating with silica, using aminopropyl silane as silica precursor. The cytotoxicity studies were conducted by exposing cells to freshly synthesized QDs as a function of time (0-72 h) and concentration up to micromolar level by Lactate dehydrogenase assay, MTT [3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide] assay, Neutral red cell viability assay, Trypan blue dye exclusion method and morphological examination of cells using phase contrast microscope. The in vitro analysis results showed that the silica-coated CdSe QDs were nontoxic even at higher loadings. Subsequently the in vivo fluorescence was also demonstrated by intravenous administration of the QDs in Swiss albino mice. The fluorescence images in the cryosections of tissues depicted strong luminescence property of silica-coated QDs under biological conditions. These results confirmed the role of these luminescent materials in biological labeling and imaging applications.

  19. Surface chemistry of InP quantum dots: a comprehensive study.

    Science.gov (United States)

    Cros-Gagneux, Arnaud; Delpech, Fabien; Nayral, Céline; Cornejo, Alfonso; Coppel, Yannick; Chaudret, Bruno

    2010-12-29

    Advanced (1)H, (13)C, and (31)P solution and solid-state NMR studies combined with IR spectroscopy were used to probe, at the molecular scale, the composition and the surface chemistry of indium phosphide (InP) quantum dots (QDs) prepared via a non-coordinating solvent strategy. This nanomaterial can be described as a core-multishell object: an InP core, with a zinc blende bulk structure, is surrounded first by a partially oxidized surface shell, which is itself surrounded by an organic coating. This organic passivating layer is composed, in the first coordination sphere, of tightly bound palmitate ligands which display two different bonding modes. A second coordination sphere includes an unexpected dialkyl ketone and residual long-chain non-coordinating solvents (ODE and its isomers) which interact through weak intermolecular bonds with the alkyl chains of the carboxylate ligands. We show that this ketone is formed during the synthesis process via a decarboxylative coupling route and provides oxidative conditions which are responsible for the oxidation of the InP core surface. This phenomenon has a significant impact on the photoluminescence properties of the as-synthesized QDs and probably accounts for the failure of further growth of the InP core.

  20. Functionalized tellurols: synthesis, spectroscopic characterization by photoelectron spectroscopy, and quantum chemical study.

    Science.gov (United States)

    Khater, Brahim; Guillemin, Jean-Claude; Bajor, Gábor; Veszprémi, Tamás

    2008-03-03

    Ethene-, cyclopropane-, 3-butene-, and cyclopropanemethanetellurol have been synthesized by reaction of tributyltin hydride with the corresponding ditellurides and characterized by 1H, 13C, and 125Te NMR spectroscopy and high-resolution mass spectrometry. The tellurols of this series, with a gradually increasing distance between the tellurium atom and the unsaturated group, have been studied by photoelectron spectroscopy and quantum chemical calculations. Two stable conformations of ethenetellurol and cyclopropanetellurol, five of allyltellurol, and four of cyclopropanemethanetellurol were found. In the photoelectron spectrum of vinyltellurol, the huge split between the first two bands indicates a direct interaction between the tellurium lone electron pair and the double bond. In the allyl derivative, a hyperconjugation effect was found for the most stable conformers. In contrast to the vinyl compounds, no direct interaction between the lone electron pair of X (X = O, S, Se, and Te) and the three-membered ring could be observed in the cyclopropyl derivatives. A hyperconjugation-like effect, which is independent of the relative orientation of the X-H group, is found to increase from S to Te. Thus, the type and extent of the interaction between the TeH group and an unsaturated or cyclopropyl moiety are clarified while the first comparison of interactions between the nonradioactive unsaturated chalcogen derivatives is performed.

  1. Comparative QSAR studies on toxicity of phenol derivatives using quantum topological molecular similarity indices.

    Science.gov (United States)

    Hemmateenejad, Bahram; Mehdipour, Ahmad R; Miri, Ramin; Shamsipur, Mojtaba

    2010-05-01

    Quantitative structure activity relationship (QSAR) analyses using a novel type of electronic descriptors called quantum topological molecular similarity (QTMS) indices were operated to describe and compare the mechanisms of toxicity of phenols toward five different strains (i.e., Tetrahymena pyriformis, L1210 Leukemia, Pseudomonas putida, Raja japonica and Cucumis sativus). The appropriate QSAR models for the toxicity data were obtained separately employing partial least squares (PLS) regression combined with genetic algorithms (GA), as a variable selection method. The resulting QSAR models were used to identify molecular fragments of phenol derivatives whose electronic properties contribute significantly to the observed toxicities. Using this information, it was feasible to discriminate between the mechanisms of action of phenol toxicity to the studied strains. It was found that toxicities of phenols to all strains, except with L1210 Leukemia, are significantly affected by electronic features of the phenolic hydroxyl group (C-O-H). Meanwhile, the resulting models can describe the inductive and resonance effects of substituents on various toxicities.

  2. Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study.

    Science.gov (United States)

    Hwang, Gyeong S; Stowe, Haley M; Paek, Eunsu; Manogaran, Dhivya

    2015-01-14

    Aqueous monoethanolamine (MEA) has been extensively studied as a solvent for CO2 capture, yet the underlying reaction mechanisms are still not fully understood. Combined ab initio and classical molecular dynamics simulations were performed to revisit and identify key elementary reactions and intermediates in 25-30 wt% aqueous MEA with CO2, by explicitly taking into account the structural and dynamic effects. Using static quantum chemical calculations, we also analyzed in more detail the fundamental interactions involved in the MEA-CO2 reaction. We find that both the CO2 capture by MEA and solvent regeneration follow a zwitterion-mediated two-step mechanism; from the zwitterionic intermediate, the relative probability between deprotonation (carbamate formation) and CO2 removal (MEA regeneration) tends to be determined largely by the interaction between the zwitterion and neighboring H2O molecules. In addition, our calculations clearly demonstrate that proton transfer in the MEA-CO2-H2O solution primarily occurs through H-bonded water bridges, and thus the availability and arrangement of H2O molecules also directly impacts the protonation and/or deprotonation of MEA and its derivatives. This improved understanding should contribute to developing more comprehensive kinetic models for use in modeling and optimizing the CO2 capture process. Moreover, this work highlights the importance of a detailed atomic-level description of the solution structure and dynamics in order to better understand molecular mechanisms underlying the reaction of CO2 with aqueous amines.

  3. Application of different entropies to study of bound magnetopolaron in an asymmetric quantum dot

    Science.gov (United States)

    Khordad, R.; Sedehi, H. R. Rastegar

    2017-07-01

    An electron strongly coupled to the LO-phonon in an asymmetric quantum dot has been considered. The system has a central impurity and it is under electric and magnetic fields. The eigenenergies and eigenfunctions of the ground and the first-excited states of the electron have been calculated using the Pekar variational method. Entropy of the system for different values of Coulomb impurity parameter, electron-LO phonon coupling strength, dispersion coefficient and electric field have been studied. Two entropies, Shannon and Gaussian entropy have been employed. It is found that the entropy has the oscillatory periodic evolution as function of the time due to the confinement form. It is deduced that the entropies increase with enhancing Coulomb impurity parameter, electron-LO phonon coupling strength and dispersion coefficient. With increasing electron-LO phonon coupling strength, the entropies decrease. The control of the coherence of the system can be done with the modulation of the electric field, the Coulomb bound potential, dispersion coefficient and electron-LO phonon coupling strength.

  4. Temperature Dependence of Electrical Characteristics of Carbon Nanotube Field-Effect Transistors: A Quantum Simulation Study

    Directory of Open Access Journals (Sweden)

    Ali Naderi

    2012-01-01

    Full Text Available By developing a two-dimensional (2D full quantum simulation, the attributes of carbon nanotube field-effect transistors (CNTFETs in different temperatures have been comprehensively investigated. Simulations have been performed by employing the self-consistent solution of 2D Poisson-Schrödinger equations within the nonequilibrium Green's function (NEGF formalism. Principal characteristics of CNTFETs such as current capability, drain conductance, transconductance, and subthreshold swing (SS have been investigated. Simulation results present that as temperature raises from 250 to 500 K, the drain conductance and on-current of the CNTFET improved; meanwhile the on-/off-current ratio deteriorated due to faster growth in off-current. Also the effects of temperature on short channel effects (SCEs such as drain-induced barrier lowering (DIBL and threshold voltage roll-off have been studied. Results show that the subthreshold swing and DIBL parameters are almost linearly correlated, so the degradation of these parameters has the same origin and can be perfectly influenced by the temperature.

  5. A quantum Monte Carlo study of the ground state chromium dimer

    CERN Document Server

    Hongo, Kenta

    2011-01-01

    We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a Jastrow fuctor as a trial/guiding wavefunction. The molecular orbitals (MOs) in the SD were calculated using restricted or unrestricted Hartree-Fock or density functional theory (DFT) calculations where five commonly-used local (SVWN5), semi-local (PW91PW91 and BLYP), and hybrid (B1LYP and B3LYP) functionals were examined. The MD expansions were obtained from the complete-active space SCF, generalized valence bond, and unrestricted configuration interaction methods. We also adopted the UB3LYP-MOs to construct the MD expansion (UB3LYP-MD) and optimized their coefficients at the VMC level. In addition to the wavefunction dependence, we investigated the time-step bias in the DMC calculation and the effects of pseudopotentials and backflow transformation for the UB3LYP-SD case. Some...

  6. Study of quantum mechanical scattering in presence of an extra compact space dimension

    CERN Document Server

    Deb, Ram Narayan

    2014-01-01

    It is well known that string theory generates the idea of higher dimensional spacetime instead of the (3+1) dimensions, in which we seem to live. It indicates that the extra space dimensions may remain curled up into very small space. In this paper, we study quantum mechanical scattering in presence of extra compact space dimension in the hope of devising a method to get a clue to the presence of extra space dimension. We consider a simplified model of scattering, in which a beam of free particles is scattered due to a one dimensional Dirac-delta potential in presence of an extra compact space dimension. We find that the incident, reflected and transmitted probability current densities of the particles contain the information of the extra dimension. Thus, by measuring experimentally the reflected and transmitted probability current densities of the particles, we may confirm the presence of extra dimension. We also show that the idea of compactification of the extra dimensions gives rise to the quantization of...

  7. Synthesis, characterization, antibacterial activity and quantum chemical studies of N'-Acetyl propane sulfonic acid hydrazide

    Science.gov (United States)

    Alyar, Saliha; Alyar, Hamit; Ozdemir, Ummuhan Ozmen; Sahin, Omer; Kaya, Kerem; Ozbek, Neslihan; Gunduzalp, Ayla Balaban

    2015-08-01

    A new N'-Acetyl propane sulfonic acid hydrazide, C3H7sbnd SO2sbnd NHsbnd NHsbnd COCH3 (Apsh, an sulfon amide compound) has been synthesized for the first time. The structure of Apsh was investigated using elemental analysis, spectral (IR, 1H/13C NMR) measurements. In addition, molecular structure of the Apsh was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in monoclinic, space group P 21/c. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The structure of Apsh is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behaviour of Apsh is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). The antibacterial activities of synthesized compound were studied against Gram positive bacteria: Staphylococcus aureus ATCC 25923, Enterococcus faecalis ATCC 23212, Staphylococcus epidermidis ATCC 34384, Gram negative bacteria: Eschericha coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Klebsiella pneumoniae ATCC 70063 by using microdilution method (as MICs) and disc diffusion method.

  8. Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid-Corlumine

    Science.gov (United States)

    Mishra, Rashmi; Joshi, Bhawani Datt; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha

    2014-01-01

    The study concentrates on an important natural product, phthalide isoquinoline alkaloid Corlumine (COR) [(6R)-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl] furo [3,4-e]-1,3-benzodioxol-8(6H)-one] well known to exhibit spasmolytic and GABA antagonist activity. It was fully characterized by a variety of experimental methods including vibrational spectroscopy (IR and Raman), thermal analysis (DSC), UV and SEM. For a better interpretation and analysis of the results quantum chemical calculations employing DFT were also performed. TD-DFT was employed to elucidate electronic properties for both gaseous and solvent environment using IEF-PCM model. Graphical representation of HOMO and LUMO would provide a valuable insight into the nature of reactivity and some of the structural and physical properties of the title molecule. The structure-activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug-receptor interactions. Stability of the molecule arising from hyper conjugative interactions, charge delocalisation has been analyzed using natural bond orbital (NBO) analysis. Computation of thermodynamical properties would help to have a deep insight into the molecule for further applications.

  9. Degradation products from consumer nanocomposites: a case study on quantum dot lighting.

    Science.gov (United States)

    Liu, Jingyu; Katahara, John; Li, Guanglai; Coe-Sullivan, Seth; Hurt, Robert H

    2012-03-20

    Most nanomaterials enter the natural environment as nanoenabled products, which are typically composites with primary nanoparticles bound on substrates or embedded in liquid or solid matrices. The environmental risks associated with these products are expected to differ from those associated with the as-produced particles. This article presents a case study on the end-of-life emission of a commercial prototype polymer/quantum-dot (QD) composite used in solid-state lighting for homes. We report the extent of cadmium release upon exposure to a series of environmental and biological simulant fluids, and track the loss of QD-characteristic fluorescence as a marker for chemical damage to the CdSe/ZnS nanoparticles. Measured cadmium releases after 30-day exposure range from 0.007 to 1.2 mg/g of polymer, and the higher values arise for low-pH simulants containing nitric or gastric acid. Centrifugal ultrafiltration and ICP was used to distinguish soluble cadmium from particulate forms. The leachate is found to contain soluble metals with no evidence of free QDs or QD-containing polymeric debris. The absence of free nanoparticles suggests that this product does not raise nanotechnology-specific environmental issues associated with degradation and leaching, but is more usefully regarded as a conventional chemical product that is a potential source of small amounts of soluble cadmium.

  10. Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation.

    Science.gov (United States)

    Amovilli, Claudio; Floris, Franca Maria

    2015-05-28

    We present a general method to compute dispersion interaction energy that, starting from London's interpretation, is based on the measure of the electronic electric field fluctuations, evaluated on electronic sampled configurations generated by quantum Monte Carlo. A damped electric field was considered in order to avoid divergence in the variance. Dispersion atom-atom C6 van der Waals coefficients were computed by coupling electric field fluctuations with static dipole polarizabilities. The dipole polarizability was evaluated at the diffusion Monte Carlo level by studying the response of the system to a constant external electric field. We extended the method to the calculation of the dispersion contribution to the free energy of solvation in the framework of the polarizable continuum model. We performed test calculations on pairs of some atomic systems. We considered He in ground and low lying excited states and Ne in the ground state and obtained a good agreement with literature data. We also made calculations on He, Ne, and F(-) in water as the solvent. Resulting dispersion contribution to the free energy of solvation shows the reliability of the method illustrated here.

  11. Selectively doping barlowite for quantum spin liquid: A first-principles study

    Science.gov (United States)

    Liu, Zheng; Zou, Xiaolong; Mei, Jia-Wei; Liu, Feng

    2015-12-01

    Barlowite Cu4(OH) 6FBr is a newly found mineral containing Cu2 + kagome planes. Despite similarities in many aspects to herbertsmithite Cu3Zn (OH) 6Cl2 , the well-known quantum spin liquid (QSL) candidate, intrinsic barlowite turns out not to be a QSL, possibly due to the presence of Cu2 + ions in between kagome planes that induce interkagome magnetic interaction [Phys. Rev. Lett. 113, 227203 (2014), 10.1103/PhysRevLett.113.227203]. Using first-principles calculation, we systematically study the feasibility of selective substitution of the interkagome Cu ions with isovalent nonmagnetic ions as a function of ion concentration up to the stoichiometric limit. Unlike previous speculation of using larger dopants, such as Cd2 + and Ca2 +, we identify the most ideal stoichiometric doping elements to be Mg and Zn in forming Cu3Mg (OH) 6FBr and Cu3Zn (OH) 6FBr with the highest site selectivity and smallest lattice distortion. The equilibirium antisite disorder in Mg/Zn-doped barlowite is estimated to be one order of magnitude lower than that in herbertsmithite. The single-electron band structure and orbital component analysis show that the proposed selective doping effectively mitigates the difference between barlowite and herbertsmithite.

  12. Programmability of the HPCS Languages: A Case Study with a Quantum Chemistry Kernel

    Energy Technology Data Exchange (ETDEWEB)

    Shet, Aniruddha G [ORNL; Elwasif, Wael R [ORNL; Harrison, Robert J [ORNL; Bernholdt, David E [ORNL

    2008-01-01

    As high-end computer systems present users with rapidly increasing numbers of processors, possibly also incorporating attached co-processors, programmers are increasingly challenged to express the necessary levels of concurrency with the dominant parallel programming model, Fortran+MPI+OpenMP (or minor variations). In this paper, we examine the languages developed under the DARPA High-Productivity Computing Systems (HPCS) program (Chapel, Fortress, and X10) as representatives of a different parallel programming model which might be more effective on coming high-performance systems. The application used in this study is the Hartree-Fock method from quantum chemistry, which combines access to distributed data with a task-parallel algorithm and is characterized by significant irregularity in the computational tasks. We present several different implementation strategies for load balancing of the task parallel computation, as well as distributed array operations, in each of the three languages. We conclude that the HPCS languages provide a wide variety of mechanisms for expressing parallelism, which can be combined at multiple levels, making them quite expressive for this problem.

  13. Programmability of the HPCS Languages: A Case Study with a Quantum Chemistry Kernel (Extended Version)

    Energy Technology Data Exchange (ETDEWEB)

    Shet, Aniruddha G [ORNL; Elwasif, Wael R [ORNL; Harrison, Robert J [ORNL; Bernholdt, David E [ORNL

    2008-04-01

    As high-end computer systems present users with rapidly increasing numbers of processors, possibly also incorporating attached co-processors, programmers are increasingly challenged to express the necessary levels of concurrency with the dominant parallel programming model, Fortran+MPI+OpenMP (or minor variations). In this paper, we examine the languages developed under the DARPA High-Productivity Computing Systems (HPCS) program (Chapel, Fortress, and X10) as representatives of a different parallel programming model which might be more effective on coming high-performance systems. The application used in this study is the Hartree-Fock method from quantum chemistry, which combines access to distributed data with a task-parallel algorithm and is characterized by significant irregularity in the computational tasks. We present several different implementation strategies for load balancing of the task parallel computation, as well as distributed array operations, in each of the three languages. We conclude that the HPCS languages provide a wide variety of mechanisms for expressing parallelism, which can be combined at multiple levels, making them quite expressive for this problem.

  14. Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

    Science.gov (United States)

    Moin, Syed Tarique; Hofer, Thomas S

    2014-12-21

    This paper presents an ab initio quantum mechanical charge field molecular dynamics simulation study of the cyanide anion (CN(-)) in aqueous solution where hydrogen bond formation plays a dominant role in the hydration process. Preferential orientation of water hydrogens compared to oxygen atoms was quantified in terms of radial, angular as well as coordination number distributions. All structural results indicate that the water hydrogens are attracted towards CN(-) atoms, thus contributing to the formation of the hydration layer. Moreover, a clear picture of the local arrangement of water molecules around the ellipsoidal CN(-) ion is provided via angular-radial distribution and spatial distribution functions. Apart from the structural analysis, the evaluation of water dynamics in terms of ligand mean residence times and H-bond correlation functions indicates the weak structure making capacity of the CN(-) ion. The similar values of H-bond lifetimes obtained for the NHwat and CHwat bonds indicate an isokinetic behaviour of these H-bonds, since there is a very small difference in the magnitude of the lifetimes. On the other hand, the H-bond lifetimes between water molecules of the hydration shell, and between solute and solvent evidence the slightly stable hydration of the CN(-). Overall, the H-bonding dominates in the hydration process of the cyanide anion enabling it to become soluble in the aqueous environment associated to chemical and biological processes.

  15. Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors.

    Science.gov (United States)

    Shi, Rongwei; Liu, Fanglin

    2016-06-01

    The managed honeybee, Apis mellifera, has been experienced a puzzling event, termed as colony collapse disorder (CCD), in which worker bees abruptly disappear from their hives. Potential factors include parasites, pesticides, malnutrition, and environmental stresses. However, so far, no definitive relationship has been established between specific causal factors and CCD events. Here we theoretically test whether atmospheric environment could disturb the chemical communication between the queen and their workers in a colony. A quantum chemistry method has been used to investigate for the stability of the component of A. mellifera queen mandibular pheromone (QMP), (E)-9-keto-2-decenoic acid (9-ODA), against atmospheric water and free radicals. The results show that 9-ODA is less likely to react with water due to the high barrier heights (~36.5 kcal · mol(-1)) and very low reaction rates. However, it can easily react with triplet oxygen and hydroxyl radicals because of low or negative energy barriers. Thus, the atmospheric free radicals may disturb the chemical communication between the queen and their daughters in a colony. Our pilot study provides new insight for the cause of CCD, which has been reported throughout the world.

  16. Gauged Nambu-Jona Lasinio Studies of the Triviality of Quantum Electrodynamics

    CERN Document Server

    Kim, S; Lombardo, M P; Kogut, John B.; Lombardo, Maria-Paola

    2002-01-01

    By adding a small, irrelevant four fermi interaction to the action of noncompact lattice Quantum Electrodynamics (QED), the theory can be simulated with massless quarks in a vacuum free of lattice monopoles. The lattice theory possesses a second order chiral phase transition which we show is logarithmically trivial, with the same systematics as the Nambu-Jona Lasinio model. The irrelevance of the four fermi coupling is established numerically. The widths of the scaling windows are examined in both the coupling constant and bare fermion mass directions in parameter space. For vanishing fermion mass we find a broad scaling window in coupling. By adding a small bare fermion mass to the action we find that the width of the scaling window in the fermion mass direction is very narrow. Only when a subdominant scaling term is added to the leading term of the equation of state are adequate fits to the data possible. The failure of past studies of lattice QED to produce equation of state fits with adequate confidence l...

  17. The dissociative chemisorption of CO2 on Ni(100): A quantum dynamics study

    Science.gov (United States)

    Farjamnia, Azar; Jackson, Bret

    2017-02-01

    A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. Our computed dissociative sticking probabilities on Ni(100) for molecules in the ground state are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO2 can enhance reactivity, particularly for incident energies at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). We predict that the dissociative sticking behavior is similar on the two surfaces.

  18. Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin.

    Science.gov (United States)

    Saito, Toru; Thiel, Walter

    2014-05-15

    We report a combined quantum mechanics/molecular mechanics (QM/MM) study on the mechanism of reversible dioxygen binding in the active site of hemocyanin (Hc). The QM region is treated by broken-symmetry density functional theory (DFT) with spin projection corrections. The X-ray structures of deoxygenated (deoxyHc) and oxygenated (oxyHc) hemocyanin are well reproduced by QM/MM geometry optimizations. The computed relative energies strongly depend on the chosen density functional. They are consistent with the available thermodynamic data for oxygen binding in hemocyanin and in synthetic model complexes when the BH&HLYP hybrid functional with 50% Hartree-Fock exchange is used. According to the QM(BH&HLYP)/MM results, the reaction proceeds stepwise with two sequential electron transfer (ET) processes in the triplet state followed by an intersystem crossing to the singlet product. The first ET step leads to a nonbridged superoxo CuB(II)-O2(•-) intermediate via a low-barrier transition state. The second ET step is even more facile and yields a side-on oxyHc complex with the characteristic Cu2O2 butterfly core, accompanied by triplet-singlet intersystem crossing. The computed barriers are very small so that the two ET processes are expected to very rapid and nearly simultaneous.

  19. Bioaccumulation of CdTe quantum dots in a freshwater alga Ochromonas danica: a kinetics study.

    Science.gov (United States)

    Wang, Ying; Miao, Ai-Jun; Luo, Jun; Wei, Zhong-Bo; Zhu, Jun-Jie; Yang, Liu-Yan

    2013-09-17

    The bioaccumulation kinetics of thioglycolic acid stabilized CdTe quantum dots (TGA-CdTe-QDs) in a freshwater alga Ochromonas danica was comprehensively investigated. Their photoluminescence (PL) was determined by flow cytometry. Its cellular intensity increased hyperbolically with exposure time suggesting real internalization of TGA-CdTe-QDs. This hypothesis was evidenced by the nanoparticle uptake experiment with heat-killed or cold-treated cells and by their localization in the vacuoles. TGA-CdTe-QD accumulation could further be well simulated by a biokinetic model used previously for conventional pollutants. Moreover, macropinocytosis was the main route for their internalization. As limited by their diffusion from the bulk medium to the cell surface, TGA-CdTe-QD uptake rate increased proportionally with their ambient concentration. Quick elimination in the PL of cellular TGA-CdTe-QDs was also observed. Such diminishment resulted mainly from their surface modification by vacuolar biomolecules, considering that these nanoparticles remained mostly undissolved and their expulsion out of the cells was slow. Despite the significant uptake of TGA-CdTe-QDs, they had no direct acute effects on O. danica. Overall, the above research shed new light on nanoparticle bioaccumulation study and would further improve our understanding about their environmental behavior, effects and fate.

  20. Numerical studies from quantum to macroscopic scales of carbon nanoparticules in hydrogen plasma

    Science.gov (United States)

    Lombardi, Guillaume; Ngandjong, Alain; Mezei, Zsolt; Mougenot, Jonathan; Michau, Armelle; Hassouni, Khaled; Seydou, Mahamadou; Maurel, François

    2016-09-01

    Dusty plasmas take part in large scientific domains from Universe Science to nanomaterial synthesis processes. They are often generated by growth from molecular precursor. This growth leads to the formation of larger clusters which induce solid germs nucleation. Particle formed are described by an aerosol dynamic taking into account coagulation, molecular deposition and transport processes. These processes are controlled by the elementary particle. So there is a strong coupling between particle dynamics and plasma discharge equilibrium. This study is focused on the development of a multiscale physic and numeric model of hydrogen plasmas and carbon particles around three essential coupled axes to describe the various physical phenomena: (i) Macro/mesoscopic fluid modeling describing in an auto-coherent way, characteristics of the plasma, molecular clusters and aerosol behavior; (ii) the classic molecular dynamics offering a description to the scale molecular of the chains of chemical reactions and the phenomena of aggregation; (iii) the quantum chemistry to establish the activation barriers of the different processes driving the nanopoarticule formation.

  1. Two Quantum Polytropic Cycles

    Science.gov (United States)

    Arias-Hernández, L. A.; Morales-Serrano, A. F.

    2002-11-01

    In this work we follow the Bender et al paper [1] to study the quantum analogues of the Stirling and Ericsson polytropic cycles. In the context of the classical thermodynamics, the Stirling and Ericsson cycles correspond to reversible heat engines with two isothermal processes joined by two polytropic branches which occur in a device called regenerator. If this device is an ideal one, the efficiency of these cycles is the Carnot efficiency. Here, we introduce the quantum analogues of the Stirling and Ericsson cycles, the first one based on a double square potential well with a finite potential barrier, since in this system the tunnel effect could be the analogue to the regeneration classical process, therefore the isochoric quantum branches would really correspond to an internal energy storage, and the last one with an unknown system where the isobaric quantum processes don't induce changes in its quantum state. With these systems the quantum engines have cycles consisting of polytropic and isothermal quantum processes analogues to the corresponding classical processes. We show that in both cases the quantum cycles have an efficiency given by ηCQM = 1 - EC/EH, which is the same expression for the quantum analogue of the Carnot cycle studied by Bender.

  2. Quantum Computing via The Bethe Ansatz

    OpenAIRE

    Zhang, Yong,

    2011-01-01

    We recognize quantum circuit model of computation as factorisable scattering model and propose that a quantum computer is associated with a quantum many-body system solved by the Bethe ansatz. As an typical example to support our perspectives on quantum computation, we study quantum computing in one-dimensional nonrelativistic system with delta-function interaction, where the two-body scattering matrix satisfies the factorisation equation (the quantum Yang--Baxter equation) and acts as a para...

  3. Synthesis, stereochemistry determination, pharmacological studies and quantum chemical analyses of bisthiazolidinone derivative

    Science.gov (United States)

    Mushtaque, Md.; Avecilla, Fernando; Hafeez, Zubair Bin; Jahan, Meriyam; Khan, Md. Shahzad; Rizvi, M. Moshahid A.; Khan, Mohd. Shahid; Srivastava, Anurag; Mallik, Anwesha; Verma, Saurabh

    2017-01-01

    A new compound (3) bisthaizolidinone derivative was synthesized by Knoevenagel condensation reaction. The structure of synthesized compound was elucidated by different spectral techniques and X-ray diffraction studies. The stereochemistry of the compound (3) was determined by 1Hsbnd 1H NOESY, 1Hsbnd 1H NMR COSY and single crystal X-ray diffraction studies as (Z, Z)-configuration. The computational quantum chemical studies of compound(3) like, IR, UV, NBO analysis were performed by DFT with Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional in combination with 6-311++G(d,p) basis sets. The DNA-binding of compound (3) exhibited a moderate binding constant (Kb = 1 × 105 Lmol-1) with hypochromic shift. The molecular docking displayed good binding affinity -7.18 kcal/mol. The MTT assay of compound (3) was screened against different cancerous cell lines, HepG2, Siha, Hela and MCF-7. Studies against these cell lines depicted that the screened compound (3) showed potent inhibitory activity against HepG2 cell (IC50 = 7.5 μM) followed by MCF-7 (IC50 = 52.0 μM), Siha (IC50 = 66.98 μM), Hela (IC50 = 74.83 μM) cell lines, and non-toxic effect against non-cancerous HEK-293 cells (IC50 = 287.89 μM) at the concentration range (0-300) μM. Furthermore, cell cycle perturbation was performed on HepG2 & Siha cell lines and observed that cells were arrested in G2/M in HepG2, and G0/G1 in Siha cell lines with respect to untreated control. Hence, compound (3) possesses potent anti-cancerous activity against HepG2 cell line.

  4. Efficiency studies on semipolar GaInN-GaN quantum well structures

    Energy Technology Data Exchange (ETDEWEB)

    Scholz, Ferdinand; Meisch, Tobias; Elkhouly, Karim [Institute of Optoelectronics, Ulm University (Germany)

    2016-12-15

    In order to clarify the reasons for the fairly poor electroluminescence (EL) performance of semipolar LED structures grown on patterned sapphire wafers, we have analyzed both, pure photoluminescence (PL) test structures without doping only containing 5 GaInN quantum wells and full EL test structures, all emitting at a wavelength of about 510 nm. Evaluating the PL intensity over a wide range of temperatures and excitation powers, we conclude that such quantum wells possess a fairly large internal quantum efficiency of about 20%. However, on EL test structures containing nominally the same quantum wells, we obtained an optical output power of only about 150μW at an applied current of 20 mA. This may be due partly to some thermal destruction of the quantum wells by the overgrowth with p-GaN. Even more important seems to be the not yet finally optimized p-doping of these structures. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Quantum Monte Carlo studies of a metallic spin-density wave transition

    Energy Technology Data Exchange (ETDEWEB)

    Gerlach, Max Henner

    2017-01-20

    Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.

  6. Quantum trajectories

    CERN Document Server

    Chattaraj, Pratim Kumar

    2010-01-01

    The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion.Emphasizing a classical interpretation of quan

  7. Quantum simulation of a quantum stochastic walk

    Science.gov (United States)

    Govia, Luke C. G.; Taketani, Bruno G.; Schuhmacher, Peter K.; Wilhelm, Frank K.

    2017-03-01

    The study of quantum walks has been shown to have a wide range of applications in areas such as artificial intelligence, the study of biological processes, and quantum transport. The quantum stochastic walk (QSW), which allows for incoherent movement of the walker, and therefore, directionality, is a generalization on the fully coherent quantum walk. While a QSW can always be described in Lindblad formalism, this does not mean that it can be microscopically derived in the standard weak-coupling limit under the Born–Markov approximation. This restricts the class of QSWs that can be experimentally realized in a simple manner. To circumvent this restriction, we introduce a technique to simulate open system evolution on a fully coherent quantum computer, using a quantum trajectories style approach. We apply this technique to a broad class of QSWs, and show that they can be simulated with minimal experimental resources. Our work opens the path towards the experimental realization of QSWs on large graphs with existing quantum technologies.

  8. Quantum stochastic calculus associated with quadratic quantum noises

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Un Cig, E-mail: uncigji@chungbuk.ac.kr [Department of Mathematics, Research Institute of Mathematical Finance, Chungbuk National University, Cheongju, Chungbuk 28644 (Korea, Republic of); Sinha, Kalyan B., E-mail: kbs-jaya@yahoo.co.in [Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore-64, India and Department of Mathematics, Indian Institute of Science, Bangalore-12 (India)

    2016-02-15

    We first study a class of fundamental quantum stochastic processes induced by the generators of a six dimensional non-solvable Lie †-algebra consisting of all linear combinations of the generalized Gross Laplacian and its adjoint, annihilation operator, creation operator, conservation, and time, and then we study the quantum stochastic integrals associated with the class of fundamental quantum stochastic processes, and the quantum Itô formula is revisited. The existence and uniqueness of solution of a quantum stochastic differential equation is proved. The unitarity conditions of solutions of quantum stochastic differential equations associated with the fundamental processes are examined. The quantum stochastic calculus extends the Hudson-Parthasarathy quantum stochastic calculus.

  9. An Experimental Study of the Quantum Efficiency and Topology of Copper Photocathode Due to Plasma Cleaning and Etching

    CERN Document Server

    Palmer, Denni T; Kirby, Robert

    2005-01-01

    We have developed an experimental research program to the study of the photoemission properties of copper photocathodes as a function of various plasma cleaning/etching parameters. The quantum efficiency, QE, and topology, Ra and Rpp, of Copper Photocathodes, , will be monitored while undergoing plasma cleaning/etching process. We will monitor the QE as a function of time for the various test coupons while we optimize the various plasma processing parameters. In addition, surface topology, will be studied to determine the suitability of the cleaning/etching process to produce an acceptable photoemitter. We propose to use two metrics in the evaluation of the plasma cleaning process as an acceptable cleaning method for metallic photocathodes, Quantum Efficiency versus Wavelength and Surface roughness: Ra and Rpp represent the Average Roughness and Peak to Peak Roughness parameters, respectively.

  10. Apparatus to study matter-wave quantum optics in spin space in a sodium spinor Bose-Einstein condensate

    Science.gov (United States)

    Nematollahi, Delaram; Zhang, Qimin; Altermatt, Joseph; Zhong, Shan; Goodman, Matthew; Bhagat, Anita; Schwettmann, Arne

    2016-05-01

    We present our apparatus designed to study matter-wave quantum optics in spin space, including our recently finished vacuum system and laser systems. Microwave-dressed spin-exchange collisions in a sodium spinor Bose-Einstein condensate provide a precisely controllable nonlinear interaction that generates squeezing and acts as a source of entanglement. As a consequence of this entanglement between atoms with magnetic quantum numbers m = +1 and m = -1, the noise of population measurements can be reduced below the shot noise. Versatile microwave pulse sequences will be used to implement an interferometer, a phase-sensitive amplifier and other devices. With an added ion detector to detect Rydberg atoms via pulsed-field ionization, we plan to study the effect of Rydberg excitations on the spin evolution of the ultracold gas.

  11. Quantum physics. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Scheck, Florian [Mainz Univ. (Germany). Inst. fuer Physik, Theoretische Elementarteilchenphysik

    2013-11-01

    New edition with added sections on nonlinear quantum mechanics and path integral methods in field theory. Contains an encyclopedic coverage from uncertainty relation to many-body systems, from symmetries to electroweak interation. Includes problems, partly with solutions, partly with hints towards solutions. Starting with basic principles and providing the framework all vital elements of nonrelativistic quantum mechanics are explained, even an introduction to quantum electrodynamics is included. Scheck's Quantum Physics presents a comprehensive introductory treatment, ideally suited for a two-semester course. Part One covers the basic principles and prime applications of quantum mechanics, from the uncertainty relations to many-body systems. Part Two introduces to relativistic quantum field theory and ranges from symmetries in quantum physics to electroweak interactions. Numerous worked-out examples as well as exercises, with solutions or hints, enables the book's use as an accompanying text for courses, and also for independent study. For both parts, the necessary mathematical framework is treated in adequate form and detail. The book ends with appendices covering mathematical fundamentals and enrichment topics, plus selected biographical notes on pioneers of quantum mechanics and quantum field theory. The new edition was thoroughly revised and now includes new sections on quantization using the path integral method and on deriving generalized path integrals for bosonic and fermionic fields.

  12. Integrated photonic quantum walks

    Science.gov (United States)

    Gräfe, Markus; Heilmann, René; Lebugle, Maxime; Guzman-Silva, Diego; Perez-Leija, Armando; Szameit, Alexander

    2016-10-01

    Over the last 20 years quantum walks (QWs) have gained increasing interest in the field of quantum information science and processing. In contrast to classical walkers, quantum objects exhibit intrinsic properties like non-locality and non-classical many-particle correlations, which renders QWs a versatile tool for quantum simulation and computation as well as for a deeper understanding of genuine quantum mechanics. Since they are highly controllable and hardly interact with their environment, photons seem to be ideally suited quantum walkers. In order to study and exploit photonic QWs, lattice structures that allow low loss coherent evolution of quantum states are demanded. Such requirements are perfectly met by integrated optical waveguide devices that additionally allow a substantial miniaturization of experimental settings. Moreover, by utilizing the femtosecond direct laser writing technique three-dimensional waveguide structures are capable of analyzing QWs also on higher dimensional geometries. In this context, advances and findings of photonic QWs are discussed in this review. Various concepts and experimental results are presented covering, such as different quantum transport regimes, the Boson sampling problem, and the discrete fractional quantum Fourier transform.

  13. Exploring laser-driven quantum phenomena from a time-frequency analysis perspective: A comprehensive study

    CERN Document Server

    Sheu, Yae-lin; Hsu, Liang-Yan

    2015-01-01

    Time-frequency (TF) analysis is a powerful tool for exploring ultrafast dynamics in atoms and molecules. While some TF methods have demonstrated their usefulness and potential in several of quantum systems, a systematic comparison among these methods is still lacking. To this end, we compare a series of classical and contemporary TF methods by taking hydrogen atom in a strong laser field as a benchmark. In addition, several TF methods such as Cohen class distribution other than the Wigner-Ville distribution, reassignment methods, and the empirical mode decomposition method are first introduced to exploration of ultrafast dynamics. Among these TF methods, the synchrosqueezing transform successfully illustrates the physical mechanisms in the multiphoton ionization regime and in the tunneling ionization regime. Furthermore, an empirical procedure to analyze an unknown complicated quantum system is provided, indicating the versatility of TF analysis as a new viable venue for exploring quantum dynamics.

  14. Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods

    CERN Document Server

    Guo, Shi; Mitas, Lubos; Reynolds, Peter J

    2013-01-01

    Heteronuclear dimers are of significant interest to experiments seeking to exploit ultracold polar molecules in a number of novel ways including precision measurement, quantum computing, and quantum simulation. We calculate highly accurate Born-Oppenheimer total energies and electric dipole moments as a function of internuclear separation for two such dimers, LiSr and KRb. We apply fully-correlated, high-accuracy quantum Monte Carlo methods for evaluating these molecular properties in a many-body framework. We use small-core effective potentials combined with multi-reference Slater-Jastrow trial wave functions to provide accurate nodes for the fixed-node diffusion Monte Carlo method. For reference and comparison, we calculate the same properties with Hartree-Fock and with restricted Configuration Interaction methods, and carefully assess the impact of the recovered many-body correlations on the calculated quantities.

  15. 量子密码体系研究%Study on Quantum Cryptography System

    Institute of Scientific and Technical Information of China (English)

    李佳

    2013-01-01

    本文主要介绍了量子密码体系中密码算法、密钥管理、密码技术、安全协议、密钥分配等主要内容。得出了量子密码比传统密码更安全的有效结论,最后总结了量子密码广阔的发展前景。%T his paper introduced som e im portantcontenton quantum cryptography system ,such as encryption algorithm , key m anagem ent, encryption technology, secure protocol, key distribution. It pointed out safer com-pared quantum cryptography w ith traditional cryptography and the broad prospects of developm ent on quantum cryptography system atlast.

  16. Prospects for studies of the free fall and gravitational quantum states of antimatter

    CERN Document Server

    Dufour, Gabriel; Crivelli, Paolo; Debu, Pascal; Lambrecht, Astrid; Nesvizhevsky, Valery V; Reynaud, Serge; Voronin, Alexei Yu; Wall, Thomas E

    2014-01-01

    Different experiments are ongoing to measure the effect of gravity on cold neutral antimatter atoms such as positronium, muonium and antihydrogen. Among those, the project GBAR in CERN aims to measure precisely the gravitational fall of ultracold antihydrogen atoms. In the ultracold regime, the interaction of antihydrogen atoms with a surface is governed by the phenomenon of quantum reflection which results in bouncing of antihydrogen atoms on matter surfaces. This allows the application of a filtering scheme to increase the precision of the free fall measurement. In the ultimate limit of smallest vertical velocities, antihydrogen atoms are settled in gravitational quantum states in close analogy to ultracold neutrons (UCNs). Positronium is another neutral system involving antimatter for which free fall under gravity is currently being investigated at UCL. Building on the experimental techniques under development for the free fall measurement, gravitational quantum states could also be observed in positronium...

  17. A quantum-chemical study of oxygen-vacancy defects in PbTiO{sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Stashans, Arvids [Laboratorio de Fisica, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Serrano, Sheyla [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador); Escuela de Ingenierias, Universidad Politecnica Salesiana, Campus Sur, Rumichaca s/n y Moran Valverde, Apartado 17-12-536, Quito (Ecuador); Medina, Paul [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador)

    2006-05-31

    Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO{sub 3} crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

  18. Quantum Mechanical/Molecular Mechanical Studies on Spectral Tuning Mechanisms of Visual Pigments and Other Photoactive Proteins†

    Science.gov (United States)

    Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji

    2008-01-01

    The protein environments surrounding the retinal tune electronic absorption maximum from 350 to 630 nm. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods can be used in calculating excitation energies of retinal in its native protein environments and in studying the molecular basis of spectral tuning. We hereby review recent QM/MM results on the phototransduction of bovine rhodopsin, bacteriorhodopsin, sensory rhodopsin II, nonretinal photoactive yellow protein and their mutants. PMID:18331400

  19. Quantum Mechanical/Molecular Mechanical Studies on Spectral Tuning Mechanisms of Visual Pigments and Other Photoactive Proteins†

    OpenAIRE

    Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji

    2008-01-01

    The protein environments surrounding the retinal tune electronic absorption maximum from 350 to 630 nm. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods can be used in calculating excitation energies of retinal in its native protein environments and in studying the molecular basis of spectral tuning. We hereby review recent QM/MM results on the phototransduction of bovine rhodopsin, bacteriorhodopsin, sensory rhodopsin II, nonretinal photoactive yellow protein and their mutants.

  20. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Meusinger, Carl; Johnson, Matthew S. [Department of Chemistry, University of Copenhagen, Copenhagen (Denmark); Berhanu, Tesfaye A.; Erbland, Joseph; Savarino, Joel, E-mail: jsavarino@lgge.obs.ujf-grenoble.fr [Univ. Grenoble Alpes, LGGE, F-38000 Grenoble (France); CNRS, LGGE, F-38000 Grenoble (France)

    2014-06-28

    Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude – apparently a result of whether nitrate is located at the air-ice interface or in the ice matrix – constituting the largest uncertainty in models of snowpack NO{sub x} emissions. Here, a laboratory study is presented that uses snow from Dome C and minimizes effects of desorption and recombination by flushing the snow during irradiation with UV light. A selection of UV filters allowed examination of the effects of the 200 and 305 nm absorption bands of nitrate. Nitrate concentration and photon flux were measured in the snow. The quantum yield for loss of nitrate was observed to decrease from 0.44 to 0.003 within what corresponds to days of UV exposure in Antarctica. The superposition of photolysis in two photochemical domains of nitrate in snow is proposed: one of photolabile nitrate, and one of buried nitrate. The difference lies in the ability of reaction products to escape the snow crystal, versus undergoing secondary (recombination) chemistry. Modeled NO{sub x} emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼1%, much lower than reported for aqueous chemistry. A companion paper presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study.

  1. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry.

    Science.gov (United States)

    Meusinger, Carl; Berhanu, Tesfaye A; Erbland, Joseph; Savarino, Joel; Johnson, Matthew S

    2014-06-28

    Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude - apparently a result of whether nitrate is located at the air-ice interface or in the ice matrix - constituting the largest uncertainty in models of snowpack NOx emissions. Here, a laboratory study is presented that uses snow from Dome C and minimizes effects of desorption and recombination by flushing the snow during irradiation with UV light. A selection of UV filters allowed examination of the effects of the 200 and 305 nm absorption bands of nitrate. Nitrate concentration and photon flux were measured in the snow. The quantum yield for loss of nitrate was observed to decrease from 0.44 to 0.003 within what corresponds to days of UV exposure in Antarctica. The superposition of photolysis in two photochemical domains of nitrate in snow is proposed: one of photolabile nitrate, and one of buried nitrate. The difference lies in the ability of reaction products to escape the snow crystal, versus undergoing secondary (recombination) chemistry. Modeled NOx emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼1%, much lower than reported for aqueous chemistry. A companion paper presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study.

  2. Trapping photon-dressed Dirac electrons in a quantum dot studied by coherent two dimensional photon echo spectroscopy

    Science.gov (United States)

    Roslyak, O.; Gumbs, Godfrey; Mukamel, S.

    2012-05-01

    We study the localization of dressed Dirac electrons in a cylindrical quantum dot (QD) formed on monolayer and bilayer graphene by spatially different potential profiles. Short lived excitonic states which are too broad to be resolved in linear spectroscopy are revealed by cross peaks in the photon-echo nonlinear technique. Signatures of the dynamic gap in the two-dimensional spectra are discussed. The effect of the Coulomb induced exciton-exciton scattering and the formation of biexciton molecules are demonstrated.

  3. A study of the quantum efficiency of multichannel relaxation in LiNbO3:Yb, Er crystals

    Science.gov (United States)

    Stroganova, E. V.; Nalbantov, N. N.; Galutsky, V. V.; Yakovenko, N. A.

    2016-12-01

    Luminescence spectra of gradient-activated LiNbO3:Yb, Er crystals with predefined concentration profiles of the optical centers are studied in different spectral regions. The process of electronic excitation energy transfer in the Yb3+-Er3+ system inside the LiNbO3 matrix is calculated and dependences of the quantum efficiency of the up-conversion processes for the green and red luminescences of erbium ions on the time of excitation energy deactivation are obtained.

  4. Quantum theory and experimental studies of absorption spectra and photoisomerization of azobenzene polymers

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Ramanujam, P.S.; Johansen, P.M.;

    1998-01-01

    The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...... and cis isomers of cyano methoxy azobenzene. In addition, the trans --> cis quantum efficiency is measured, and hence the combined experimental and theoretical work allows one to determine the essential molecular properties, including magnitude and anisotropy of the absorption cross section and various...

  5. A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of molecules

    Science.gov (United States)

    Lu, Shih-I.

    2004-01-01

    This article describes an approach in determination of equilibrium geometries and harmonic frequencies of molecules by the Ornstein-Uhlenbeck diffusion quantum Monte Carlo method based on the floating spherical Gaussians. In conjunction with a projected and renormalized Hellmann-Feynman gradient and an electronic energy at variational Monte Carlo and diffusion quantum Monte Carlo, respectively, the quasi-Newton algorithm implemented with the Broyden-Fletcher-Goldfarb-Shanno updated Hessian was used to find the optimized molecular geometry. We applied this approach to N2 and H2O molecules. The geometry and harmonic frequencies calculated were consistent with some sophisticated ab initio calculated values within reasonable statistical uncertainty.

  6. Quantum dots-nanogap metamaterials fabrication by self-assembly lithography and photoluminescence studies.

    Science.gov (United States)

    Tripathi, Laxmi Narayan; Kang, Taehee; Bahk, Young-Mi; Han, Sanghoon; Choi, Geunchang; Rhie, Jiyeah; Jeong, Jeeyoon; Kim, Dai-Sik

    2015-06-01

    We present a new and versatile technique of self-assembly lithography to fabricate a large scale Cadmium selenide quantum dots-silver nanogap metamaterials. After optical and electron microscopic characterizations of the metamaterials, we performed spatially resolved photoluminescence transmission measurements. We obtained highly quenched photoluminescence spectra compared to those from bare quantum dots film. We then quantified the quenching in terms of an average photoluminescence enhancement factor. A finite difference time domain simulation was performed to understand the role of an electric field enhancement in the nanogap over this quenching. Finally, we interpreted the mechanism of the photoluminescence quenching and proposed fabrication method of new metamaterials using our technique.

  7. Variational Path-Integral Study on Bound Polarons in Parabolic Quantum Dots and Wires

    Institute of Scientific and Technical Information of China (English)

    CHEN Qing-Hu; WANG Zhuang-Bing; WU Fu-Li; LUO Meng-Bo; RUAN Yong-Hong; JIAO Zheng-Kuan

    2001-01-01

    The expression of the ground-state energy of an electron coupled simultaneously with a Coulomb potential and a longitudinal-optical phonon field in parabolic quantum dots and wires is derived within the framework of Feynman variational path-integral theory. We obtain a general result with arbitrary electron-phonon coupling constant,Coulomb binding parameters, and confining potential strength, which could be used for further numerical calculation of polaron properties. Moreover, it is shown that all the previous path-integral formulae for free polarons,bound polarons, and polarons confined in parabolic quantum dots and wires can be recovered in the present formalism.

  8. Experimental Study of Electronic Quantum Interference, Photonic Crystal Cavity, Photonic Band Edge Effects for Optical Amplification

    Science.gov (United States)

    2016-01-26

    performed. 2.0 INTRODUCTION Three dimensional (3D) photonic crystals and their optical properties have attracted a lot of attention in the past decade... physical phenomena. The band gap frequency of this system can be varied to tailor to the electronic transition levels of a gain medium such as InAs...quantum dot or an InGaAs quantum well. The band gap can be varied in addition to include either one or two electronic levels of a multi-level system

  9. Towards relativistic quantum geometry

    Energy Technology Data Exchange (ETDEWEB)

    Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)

    2015-12-17

    We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.

  10. Quantum system identification

    CERN Document Server

    Raginsky, M

    2003-01-01

    We formulate and study, in general terms, the problem of quantum system identification, i.e., the determination (or estimation) of unknown quantum channels through their action on suitably chosen input density operators. We also present a quantitative analysis of the worst-case performance of these schemes.

  11. Magnetic trapping of neutral particles Classical and Quantum-mechanical study of a Ioffe-Pritchard type trap

    CERN Document Server

    Gov, S; Thomas, H

    1999-01-01

    Recently, we developed a method for calculating the lifetime of a particle inside a magnetic trap with respect to spin flips, as a first step in our efforts to understand the quantum-mechanics of magnetic traps. The 1D toy model that was used in this study was physically unrealistic because the magnetic field was not curl-free. Here, we study, both classically and quantum-mechanically, the problem of a neutral particle with spin S, mass m and magnetic moment mu, moving in 3D in an inhomogeneous magnetic field corresponding to traps of the Ioffe-Pritchard, `clover-leaf' and `baseball' type. Defining by omega_p, omega_z and omega_r the precessional, the axial and the lateral vibrational frequencies, respectively, of the particle in the adiabatic potential, we find classically the region in the $(ømega_{r}% (omega_r -- omega_z) plane where the particle is trapped. Quantum-mechanically, we study the problem of a spin-one particle in the same field. Treating omega_r / omega_p and omega_z / omega_p as small parame...

  12. N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

    Energy Technology Data Exchange (ETDEWEB)

    Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Chen Wulin [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Zheng Jun [Center of Modern Experimental Technology, Anhui University, Hefei 230039 (China); Yu Huiyou [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Jianguo, E-mail: jgw@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)

    2012-08-15

    A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.

  13. Determination of the detective quantum efficiency of gamma camera systems: a Monte Carlo study.

    Science.gov (United States)

    Eriksson, Ida; Starck, Sven-Ake; Båth, Magnus

    2010-01-01

    The purpose of the present work was to investigate the validity of using the Monte Carlo technique for determining the detective quantum efficiency (DQE) of a gamma camera system and to use this technique in investigating the DQE behaviour of a gamma camera system and its dependency on a number of relevant parameters. The Monte Carlo-based software SIMIND, simulating a complete gamma camera system, was used in the present study. The modulation transfer function (MTF) of the system was determined from simulated images of a point source of (99m)Tc, positioned at different depths in a water phantom. Simulations were performed using different collimators and energy windows. The MTF of the system was combined with the photon yield and the sensitivity, obtained from the simulations, to form the frequency-dependent DQE of the system. As figure-of-merit (FOM), the integral of the 2D DQE was used. The simulated DQE curves agreed well with published data. As expected, there was a strong dependency of the shape and magnitude of the DQE curve on the collimator, energy window and imaging position. The highest FOM was obtained for a lower energy threshold of 127 keV for objects close to the detector and 131 keV for objects deeper in the phantom, supporting an asymmetric window setting to reduce scatter. The Monte Carlo software SIMIND can be used to determine the DQE of a gamma camera system from a simulated point source alone. The optimal DQE results in the present study were obtained for parameter settings close to the clinically used settings.

  14. The cytotoxicity studies of water-soluble InP/ZnSe quantum dots

    Science.gov (United States)

    Kiplagat, Ayabei; Sibuyi, Nicole R. S.; Onani, Martin O.; Meyer, Mervin; Madiehe, Abram M.

    2016-06-01

    Biomedical applications require nanocrystals with a narrow emission spectra and low toxicity. One major challenge of using quantum dots (QDs) in biomedical studies has been to synthesize them in large quantities while retaining desirable optical properties. To date, no research has been carried out to scale up the synthesis of InP/ZnSe nanocrystals. In this regard we synthesized InP/ZnSe nanocrystals using lower volumes and masses and scaled up the synthesis while retaining their molar ratios. The properties of the products obtained in small scale and scaled up syntheses were compared in regard to changes in particle size, emission wavelength and the trend of fluorescence of the aliquots. The particle size for the small scale reaction was determined to be 4.18 nm. When the synthesis was scaled up by a factor of 2, 4 and 6, the sizes were found to increase to 4.31, 4.13 and 4.37 nm, respectively. We also demonstrated the ability to tune the emission wavelength by sorting the particles in the crude product to different sizes. The size sorting process gave QDs with varied emission wavelengths and also narrow emission spectra. We further demonstrated a facile method for their water solubility as well as suitability for various biological applications. The toxicity of the synthesized InP/ZnSe nanocrystals was investigated. The cytotoxicity studies were carried out using two different types of non-cancerous human cell lines, namely KMST6 and MCF-12A, which clearly showed that the nanocrystals have low toxicity and are suitable for biological applications.

  15. Quantum Computer Using Coupled Quantum Dot Molecules

    CERN Document Server

    Wu, N J; Natori, A; Yasunaga, H; Wu*, Nan-Jian

    1999-01-01

    We propose a method for implementation of a quantum computer using artificial molecules. The artificial molecule consists of two coupled quantum dots stacked along z direction and one single electron. One-qubit and two-qubit gates are constructed by one molecule and two coupled molecules, respectively.The ground state and the first excited state of the molecule are used to encode the |0> and |1> states of a qubit. The qubit is manipulated by a resonant electromagnetic wave that is applied directly to the qubit through a microstrip line. The coupling between two qubits in a quantum controlled NOT gate is switched on (off) by floating (grounding) the metal film electrodes. We study the operations of the gates by using a box-shaped quantum dot model and numerically solving a time-dependent Schridinger equation, and demonstrate that the quantum gates can perform the quantum computation. The operating speed of the gates is about one operation per 4ps. The reading operation of the output of the quantum computer can...

  16. Quantum robots and quantum computers

    Energy Technology Data Exchange (ETDEWEB)

    Benioff, P.

    1998-07-01

    Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

  17. Quantum Darwinism

    Energy Technology Data Exchange (ETDEWEB)

    Zurek, Wojciech H [Los Alamos National Laboratory

    2008-01-01

    Quantum Darwinism - proliferation, in the environment, of multiple records of selected states of the system (its information-theoretic progeny) - explains how quantum fragility of individual state can lead to classical robustness of their multitude.

  18. Quantum music

    CERN Document Server

    Putz, Volkmar

    2015-01-01

    We consider ways of conceptualizing, rendering and perceiving quantum music, and quantum art in general. Thereby we give particular emphasis to its non-classical aspects, such as coherent superposition and entanglement.

  19. The classicality and quantumness of a quantum ensemble

    CERN Document Server

    Zhu, Xuanmin; Wu, Shengjun; Liu, Quanhui

    2010-01-01

    In this paper, we investigate the classicality and quantumness of a quantum ensemble. We define a quantity called classicality to characterize how classical a quantum ensemble is. An ensemble of commuting states that can be manipulated classically has a unit classicality, while a general ensemble has a classicality less than 1. We also study how quantum an ensemble is by defining a related quantity called quantumness. We find that the classicality of an ensemble is closely related to how perfectly the ensemble can be cloned, and that the quantumness of an ensemble is essentially responsible for the security of quantum key distribution(QKD) protocols using that ensemble. Furthermore, we show that the quantumness of an ensemble used in a QKD protocol is exactly the attainable lower bound of the error rate in the sifted key.

  20. An overview of quantum computation models: quantum automata

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Quantum automata,as theoretical models of quantum computers,include quantum finite automata (QFA),quantum sequential machines (QSM),quantum pushdown automata (QPDA),quantum Turing machines (QTM),quantum cellular automata (QCA),and the others,for example,automata theory based on quantum logic (orthomodular lattice-valued automata).In this paper,we try to outline a basic progress in the research on these models,focusing on QFA,QSM,QPDA,QTM,and orthomodular lattice-valued automata.Also,other models closely relative to them are mentioned.In particular,based on the existing results in the literature,we finally address a number of problems to be studied in future.

  1. Quantum Abacus

    CERN Document Server

    Cheon, T

    2004-01-01

    We show that the U(2) family of point interactions on a line can be utilized to provide the U(2) family of qubit operations for quantum information processing. Qubits are realized as localized states in either side of the point interaction which represents a controllable gate. The manipulation of qubits proceeds in a manner analogous to the operation of an abacus. Keywords: quantum computation, quantum contact interaction, quantum wire

  2. Quantum Econophysics

    OpenAIRE

    Esteban Guevara

    2006-01-01

    The relationships between game theory and quantum mechanics let us propose certain quantization relationships through which we could describe and understand not only quantum but also classical, evolutionary and the biological systems that were described before through the replicator dynamics. Quantum mechanics could be used to explain more correctly biological and economical processes and even it could encloses theories like games and evolutionary dynamics. This could make quantum mechanics a...

  3. Computational security of quantum encryption

    NARCIS (Netherlands)

    Alagic, G.; Broadbent, A.; Fefferman, B.; Gagliardoni, T.; Schaffner, C.; St. Jules, M.; Nascimento, A.C.A.; Barreto, P.

    2016-01-01

    Quantum-mechanical devices have the potential to transform cryptography. Most research in this area has focused either on the information-theoretic advantages of quantum protocols or on the security of classical cryptographic schemes against quantum attacks. In this work, we initiate the study of

  4. Quantum Samaritan's Dilemma Under Decoherence

    Science.gov (United States)

    Huang, Zhiming; Alonso-Sanz, Ramón; Situ, Haozhen

    2017-03-01

    We study how quantum noise affects the solution of quantum Samaritan's dilemma. Serval most common dissipative and nondissipative noise channels are considered as the model of the decoherence process. We find that the solution of quantum Samaritan's dilemma is stable under the influence of the amplitude damping, the bit flip and the bit-phase flip channel.

  5. Development of Quantum Dot Probes for Studies of Synergy Between Components of the Wood-Degrading Fungal Enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Haw; Nixon, B. Tracy; Tien, Ming

    2011-09-01

    “Development of Quantum Dot Probes for Studies of Synergy Between Components of the Wood-Degrading Fungal Enzymes,” aims to develop quantum dot-based tagging and imaging technologies tailored for simultaneously monitoring, in real time and in the natural fungal / lignocellulose environment, the mode of action of several lignocellulosic enzymes at the single-molecule level. With a three-year research scope, it is designed to be the first project of a long-term research program for which the overarching goal is to bridge the aforementioned knowledge gap by a quantitative determination of the biochemical and biophysical properties of these fungal enzymes in realistic plant biomass-microbe milieus.

  6. Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Amaran, Saieswari; Kosloff, Ronnie [Fritz Haber Research Centre and The Department of Physical Chemistry, Hebrew University, Jerusalem 91904 (Israel); Tomza, Michał; Skomorowski, Wojciech; Pawłowski, Filip; Moszynski, Robert [Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland); Rybak, Leonid; Levin, Liat; Amitay, Zohar [The Shirlee Jacobs Femtosecond Laser Research Laboratory, Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Berglund, J. Martin; Reich, Daniel M.; Koch, Christiane P. [Theoretische Physik, Universität Kassel, Heinrich-Plett-Straße 40, 34132 Kassel (Germany)

    2013-10-28

    Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.

  7. Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.

    Science.gov (United States)

    Woittequand, S; Duflot, D; Monnerville, M; Pouilly, B; Toubin, C; Briquez, S; Meyer, H-D

    2007-10-28

    The photodissociation dynamics of a HX (X = Cl,F) molecule adsorbed on a hexagonal ice surface at T = 0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy surfaces are calculated using high-level ab initio methods. We present here two dimensional calculations for the dynamics of the hydrogen photofragment for both HCl and HF molecules. The purpose of this paper is to compare the photodissociation dynamics of the two molecules which are adsorbed on the ice surface with different equilibrium geometries. The total photodissociation cross section and the angular distribution are calculated. The comparison with classical trajectory calculations provides evidence for typical quantum effects and reveals rainbow structures.

  8. Application of non-extensive entropy to study of decoherence of RbCl quantum dot qubit: Tsallis entropy

    Science.gov (United States)

    Khordad, R.; Rastegar Sedehi, H. R.

    2017-01-01

    In this work, an electron which is strongly coupled to the LO-phonon in triangular quantum dots with Coulomb impurity is considered. The eigenenergies and eigenfunctions of the ground and the first-excited states of the electron are obtained using the Pekar variational method. We have studied decoherence of RbCl quantum dot qubit using the non-extensive entropy (Tsallis entropy) for different values of Coulomb impurity parameter, polaronic radius and electron-LO phonon coupling strength. Numerical analysis shows that the entropy has the oscillatory periodic evolution as function of the time due to the triangular form of the confinement. It is found that entropy oscillates under a standing wave envelope with increasing the Coulomb impurity parameter, electron-LO phonon coupling strength and polaronic radius. With reducing the non-extensive parameter q, the entropy increases and thereby we can miss information about the system.

  9. Creating and probing the Sachdev-Ye-Kitaev model with ultracold gases: Towards experimental studies of quantum gravity

    CERN Document Server

    Danshita, Ippei; Tezuka, Masaki

    2016-01-01

    We suggest that the holographic principle, combined with recent technological advances in atomic, molecular, and optical physics, can lead to experimental studies of quantum gravity. As a specific example, we consider the Sachdev-Ye-Kitaev (SYK) model, which consists of spin-polarized fermions with an all-to-all random two-body hopping and has been conjectured to be dual to a certain quantum gravitational system. We propose that the SYK model can be engineered by confining ultracold fermionic atoms into optical lattices and coupling two atoms with molecular states via photo-association lasers. Achieving low-temperature states of the SYK model is interpreted as a realization of a stringy black hole, provided that the holographic duality is true. We also show how to measure out-of-time-order correlation functions of the SYK model, which allow for identifying the maximally chaotic property of the black hole.

  10. Methodology of Parameterization of Molecular Mechanics Force Field From Quantum Chemistry Calculations using Genetic Algorithm: A case study of methanol

    CERN Document Server

    Li, Ying; Chan, Maria K Y; Sankaranarayanan, Subramanian; Rouxb, Benoît

    2016-01-01

    In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for computational research in chemistry, biochemistry, and condensed-phase physics. Our study showed that the feasibility to predict experimental condensed phase properties (i.e., density and heat of vaporization) of methanol through problem specific force field from only quantum chemistry information. To acquire the satisfying parameter sets of the force field, the genetic algorithm (GA) is the main optimization method. For electrostatic potential energy, we optimized both the electrostatic parameters of methanol using the GA method, which leads to low deviations of between the quantum mechanics (QM) calculations and the GA optimized parameters. We optimized the van der Waals (vdW) parameters both using GA and guided GA methods by calibrating interaction energy of various met...

  11. Comparative study of low temperature growth of InAs and InMnAs quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Placidi, E [Istituto di Struttura della Materia, CNR, Via del Fosso del Cavaliere 100, I-00133 Roma (Italy); Zallo, E; Arciprete, F; Fanfoni, M; Patella, F; Balzarotti, A, E-mail: ernesto.placidi@ism.cnr.it [Dipartimento di Fisica, Universita di Roma ' Tor Vergata' , via della Ricerca Scientifica 1, I-00133 Roma (Italy)

    2011-05-13

    The evolution of InAs and In{sub 0.85}Mn{sub 0.15}As quantum dots grown at 270 deg. C is studied as a function of coverage. We show that, in contrast to what occurs at high temperature, the two-dimensional to three-dimensional transition is not abrupt but rather slow. This is due to the finding that part of the deposited material also contributes to the wetting layer growth after quantum dot formation. This aspect is particularly accentuated in In{sub 0.85}Mn{sub 0.15}As deposition. The Voronoi area analysis reveals a significant spatial correlation between islands.

  12. Quantum chemical calculations, vibrational studies, HOMO-LUMO and NBO/NLMO analysis of 2-bromo-5-nitrothiazole.

    Science.gov (United States)

    Gobinath, E; Xavier, R John

    2013-03-01

    The complete vibrational assignment and analysis of the fundamental modes of 2-bromo-5-nitrothiazole (BNT) was carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the ab initio HF and DFT-B3LYP gradient calculations employing 6-311++G(d,p) basis set. Thermodynamic properties like entropy, heat capacity and zero point energy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of BNT have been computed using B3LYP quantum chemical calculation.

  13. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.

    Science.gov (United States)

    Gooch, A; Sizochenko, N; Sviatenko, L; Gorb, L; Leszczynski, J

    2017-02-01

    Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better understand the mechanism of toxicity of aromatic nitrocompounds and their relationship to humans and the environment. Recent data relate cytotoxicity of nitroaromatic compounds to their single- or two-electron enzymatic reduction. However, mechanisms of animal toxicity could be more complex. This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches. All geometries were optimized with density functional theory (DFT) using the solvation model based on density (SMD) and polarizable continuum model (PCM) solvent model protocols. Quantitative structure-activity/property (QSAR/QSPR) models were developed using descriptors obtained from quantum chemical optimizations as well as the DRAGON software program. The QSAR/QSPR equations developed consist of two to four descriptors. Correlations have been identified between electron affinity (ELUMO) and hydrophobicity (log P).

  14. GaAs/AlGaAs single quantum well p-i-n structures: A surface photovoltage study

    Science.gov (United States)

    Ashkenasy, N.; Leibovitch, M.; Rosenwaks, Y.; Shapira, Yoram; Barnham, K. W. J.; Nelson, J.; Barnes, J.

    1999-12-01

    The photovoltage (PV) response of single quantum well p-i-n structures under open circuit conditions has been studied experimentally and numerically. The numerical calculations show a monotonic increase in the PV response with decreasing well width, implying that the ensuing increase in carrier generation rate and band gap governs the PV response. The well layer has been shown to dominate the recombination of excess carriers generated throughout the structure, and their lifetime at the well has been found to be a critical structure parameter. Using a simple semi-empirical model, the effective carrier lifetimes at the well layer/interfaces for the different samples were estimated. The results demonstrate the benefits of using surface photovoltage spectroscopy for characterization and quality control of quantum well structures.

  15. Quantum cryptography

    NARCIS (Netherlands)

    Fehr, S.

    2010-01-01

    Quantum cryptography makes use of the quantum-mechanical behavior of nature for the design and analysis of cryptographic schemes. Optimally (but not always), quantum cryptography allows for the design of cryptographic schemes whose security is guaranteed solely by the laws of nature. This is in shar

  16. Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl

    Science.gov (United States)

    Kuechler, Erich R.; York, Darrin M.

    2014-02-01

    The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

  17. Realization of Quantum Circuits in Fock Space

    Institute of Scientific and Technical Information of China (English)

    MA Lei; LI Yun

    2004-01-01

    In this letter, by using the method we offered in our paper [L. Ma and Y.D. Zhang, Commun. Theor. Phys.(Beijing, China) 36 (2001) 119], some extended quantum logic gates, such as quantum counter, quantum adder, are studied and their expressions are given. It may be useful for us to study the more complicated quantum logic circuits deeply.

  18. Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.

    Science.gov (United States)

    Polyak, Iakov; Reetz, Manfred T; Thiel, Walter

    2012-02-08

    We report a combined quantum mechanical/molecular mechanical (QM/MM) study on the mechanism of the enzymatic Baeyer-Villiger reaction catalyzed by cyclohexanone monooxygenase (CHMO). In QM/MM geometry optimizations and reaction path calculations, density functional theory (B3LYP/TZVP) is used to describe the QM region consisting of the substrate (cyclohexanone), the isoalloxazine ring of C4a-peroxyflavin, the side chain of Arg-329, and the nicotinamide ring and the adjacent ribose of NADP(+), while the remainder of the enzyme is represented by the CHARMM force field. QM/MM molecular dynamics simulations and free energy calculations at the semiempirical OM3/CHARMM level employ the same QM/MM partitioning. According to the QM/MM calculations, the enzyme-reactant complex contains an anionic deprotonated C4a-peroxyflavin that is stabilized by strong hydrogen bonds with the Arg-329 residue and the NADP(+) cofactor. The CHMO-catalyzed reaction proceeds via a Criegee intermediate having pronounced anionic character. The initial addition reaction has to overcome an energy barrier of about 9 kcal/mol. The formed Criegee intermediate occupies a shallow minimum on the QM/MM potential energy surface and can undergo fragmentation to the lactone product by surmounting a second energy barrier of about 7 kcal/mol. The transition state for the latter migration step is the highest point on the QM/MM energy profile. Gas-phase reoptimizations of the QM region lead to higher barriers and confirm the crucial role of the Arg-329 residue and the NADP(+) cofactor for the catalytic efficiency of CHMO. QM/MM calculations for the CHMO-catalyzed oxidation of 4-methylcyclohexanone reproduce and rationalize the experimentally observed (S)-enantioselectivity for this substrate, which is governed by the conformational preferences of the corresponding Criegee intermediate and the subsequent transition state for the migration step.

  19. Quantum IR line list of NH3 and isotopologues for ISM and dwarf studies

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.; Sung, Keeyoon; Brown, Linda R.

    2013-03-01

    Ammonia (NH3) was the first polyatomic molecule observed in the ISM. Its importance in interstellar molecules is only second to CO because its rovibrational spectroscopic signature can be used very effectively at deducing the conditions of the interstellar environment such as temperature and density, and because it is found in so many different interstellar objects in a wide temperature range. However, experimental determination of NH3 IR spectra is extremely difficult due to the large-amplutide inversion vibration, and the existing HITRAN2008 database for NH3 is limited in temperature, coverage, completeness, and accuracy. With rapid progress in theoretical chemistry and computational resources, now we are able to generate a highly reliable/accurate IR line list of NH3 (and its isotopologues) for astronomical studies. Exact quantum rovibrational computations on an empirically refined potential energy surface (with nonadiabatic corrections included) have achieved accuracies of 0.02-0.05 cm-1 (for line position) and better than 85-95% (for line intensity) for both NH3 and 15NH3 spectra. The unique feature of our work is that our predictions are essentially as accurate as reproducing existing measurements, suitable for synthetic simulation of various astrophysical environments or objects. The reliabilty and accuracy of our predictions for missing bands and higher energies computed on HSL-2 (Fig. 1) have been proved by the most recent high-resolution experiments and extended up to 7000 cm-1. See Huang et al. 2008, Huang et al. 2011, & Sung et al. 2012 for more details.

  20. Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling.

    Science.gov (United States)

    Busch, Anna; González-García, Núria; Lendvay, György; Olzmann, Matthias

    2015-07-16

    The thermal decomposition of cyanonitrene, NCN, was studied behind reflected shock waves in the temperature range 1790-2960 K at pressures near 1 and 4 bar. Highly diluted mixtures of NCN3 in argon were shock-heated to produce NCN, and concentration-time profiles of C atoms as reaction product were monitored with atomic resonance absorption spectroscopy at 156.1 nm. Calibration was performed with methane pyrolysis experiments. Rate coefficients for the reaction (3)NCN + M → (3)C + N2 + M (R1) were determined from the initial slopes of the C atom concentration-time profiles. Reaction R1 was found to be in the low-pressure regime at the conditions of the experiments. The temperature dependence of the bimolecular rate coefficient can be expressed with the following Arrhenius equation: k1(bim) = (4.2 ± 2.1) × 10(14) exp[-242.3 kJ mol(-1)/(RT)] cm(3) mol(-1) s(-1). The rate coefficients were analyzed by using a master equation with specific rate coefficients from RRKM theory. The necessary molecular data and energies were calculated with quantum chemical methods up to the CCSD(T)/CBS//CCSD/cc-pVTZ level of theory. From the topography of the potential energy surface, it follows that reaction R1 proceeds via isomerization of NCN to CNN and subsequent C-N bond fission along a collinear reaction coordinate without a tight transition state. The calculations reproduce the magnitude and temperature dependence of the rate coefficient and confirm that reaction R1 is in the low-pressure regime under our experimental conditions.

  1. Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Au Surfaces.

    Science.gov (United States)

    Chang, Kuan; Chen, Jingguang G; Lu, Qi; Cheng, Mu-Jeng

    2017-03-27

    There is increasing interest in using N-heterocyclic carbenes (NHCs) as surface ligands to stabilize transition-metal nanoparticles (NPs) and to replace thiols for the preparation of self-assembled monolayers (SAMs) on gold surfaces. This type of surface decoration is advantageous because it leads to improved catalytic activity of NPs and increased stability of SAM, as shown by recent experiments. In this work, we used quantum mechanics combined with periodic surface models to study the adsorption of NHCs on the Au(111) surface. We found that NHCs prefer to bind to the top site with adsorption energies (ΔEs) varying from 1.69 to 2.34 eV, depending on the type of NHC, and the inclusion of solvents in the calculations leads to insignificant variation in the calculated ΔEs. Three types of NHCs were found to bind to Au(111) more tightly and therefore should be better stabilizers than those commonly used. Importantly, by analyzing electronic structures using the Bader charge and energy decomposition analysis, we find that during adsorption NHC acts as an electron donor, transferring its electron density from the lone pair orbital at the carbene center to the empty d orbital of Au with negligible π-back-donation. This binding pattern is very different from that of CO, a ligand commonly used in organometallics, where both interactions are equally important. This leads to the identification of the protonation energies of NHCs as a descriptor for predicting ΔEs, providing a convenient method for computational high-throughput screening for better NHC-type surface ligands.

  2. Quantum-chemical study of dispersion medium influence on the emulsifying ability of milk proteins

    Directory of Open Access Journals (Sweden)

    Borisenko A. A.

    2016-09-01

    Full Text Available Nowadays the products containing milk proteins are widely used in meat industry. Due to these substances application protein-fatty emulsions are stabilized, products consistency, succulence and appearance are made better. To investigate the influence of electrochemically activated water on the emulsifying ability of milk proteins computer molecular modeling and quantum chemical calculations of fragment molecules of αs1-casein in drinking water and catholyte in the presence of linoleic acid triacylglyceride has been conducted. It has been revealed that the negatively charged part of the test protein in the presence of fat molecules in the water is directed toward the polar component, and the nonpolar part is directed toward the hydrophobic component. It has been established that the dipole moment value of αs1-casein molecule fragment being studied in catholyte has been reduced by 10.55 D, the number of hydrogen bonds with molecules of the catholyte has increased by a factor of 1.3 and the number of intramolecular hydrogen bonds of the protein has increased by a factor of 1.7 comparing to the results of the system modeling on the basis of drinking water. On the fragment molecules of αs1-casein in the catholyte the strong electrostatic potential concentration with high electron density center displacement to the phosphoserine amino-acid residue area has been fixed; the protein emulsifying ability increase due to hydrophilic and hydrophobic properties strengthening at the corresponding sections of the peptide chain comparing to drinking water has been established. On the basis of the conducted researches it has been established that protein milk products hydrated with electrochemically activated water (catholyte are more effective as emulsifiers and water-binding components then when drinking water is used. This allows recommending them for the production of different meat products.

  3. Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belyakov, Alexander V.; Nikolaenko, Kirill O.; Davidovich, Pavel B.; Ivanov, Anatolii D.; Garabadzhiu, Alexander V.; Rykov, Anatolii N.; Shishkov, Igor F.

    2017-03-01

    The molecular structure of isatin, indole-2,3-dione, was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (M062X and MP2 methods with aug-cc-pVTZ basis set). The best fit of the experimental scattering intensities (R-factor = 4.4%) was obtained for a molecular model of Cs symmetry. The structure of the benzene ring deviates from a regular hexagon due to the adjacent pyrrole heterocycle. The small differences between similar geometric parameters were constrained at the values calculated at the M062X level. The experimental structural parameters agree well with the results of theoretical calculations. The bonds in the benzene moiety are in agreement with their standard values. The (Odbnd)Csbnd C(dbnd O) carbon-carbon bond of the pyrrole moiety (1.573(7) Å) is remarkably lengthened in comparison with standard C(sp2)sbnd C(sp2) value, 1.425(11) Å for N-methylpyrrole. According to NBO analysis of isatin, glyoxal and pyrrole-2,3-dione molecules this lengthening cannot be attributed to the steric interactions of Cdbnd O bonds alone and is, mainly, due to the electrostatic repulsion and hyperconjugation that is delocalization of oxygen lone pairs of π-type into the corresponding carbon-carbon antibonding orbital, nπ(O) → σ∗(Csbnd C). Deletion of σ∗(Csbnd C) orbital followed by subsequent geometry optimization led to shortening of the corresponding Csbnd C bond by 0.06 Å. According to different aromaticity descriptors, aromaticity of benzene moiety of isatin is smaller in comparison with benzene molecule. External magnetic field induces diatropic ring current in benzene moiety of isatin.

  4. Metallomics Study of CdSe/ZnS Quantum Dots in HepG2 Cells.

    Science.gov (United States)

    Peng, Lu; He, Man; Chen, Beibei; Qiao, Yu; Hu, Bin

    2015-10-27

    Toxicity of quantum dots (QDs) has been a hot research concern in the past decade, and there is a lot of challenge in this field. The physicochemical characteristics of QDs can affect their toxicity, while little is known about the specific chemical form of QDs in living cells after incubation so far. In this work, speciation of four CdSe/ZnS QDs in HepG2 cells was carried out from the metallomics' point of view for the first time by using size exclusion chromatography (SEC) coupled with inductively coupled plasma-mass spectrometry (ICP-MS). On the basis of the signal of Cd, two kinds of chemical forms, named as QD-1 and QD-2, were observed in HepG2 cells incubated with CdSe/ZnS QDs. QD-1 was demonstrated to be a kind of QD-like nanoparticles, confirmed by chromatographic retention time, transmission electron microscopy (TEM) characterization, and fluorescence detection. QD-2 was demonstrated to be cadmium-metallothioneins complex (Cd-MTs) by reversed phase liquid chromatography (RPLC) synchronously coupled with ICP-MS and electrospray ionization quadrupole time-of-flight mass spectrometry (ESI-Q-TOF-MS) analysis. Meanwhile, speciation of QDs in HepG2 cells incubated with different conditions was analyzed. With the variation of QDs incubation concentration/time, and elimination time, the species of QD-1 and QD-2 were also observed without other obvious species, and both the amount of QD-1 and QD-2 increased with incubation concentration and time. The obtained results provide valuable information and a strategy for the study of existing chemical form of QDs, greatly benefiting the understanding of QDs toxicity in living cells.

  5. Spectroscopic studies of electron injection in quantum dot sensitized mesoporous oxide films

    NARCIS (Netherlands)

    Pijpers, J. J. H.; Koole, R.; Evers, W.H.; Houtepen, A.J.; Boehme, S.; de Mello Donega, C.; Vanmaekelbergh, D.A.M.; Bonn, M.

    2010-01-01

    Optimization of interfacial charge transfer in quantum dot (QD) sensitized mesoporous oxide films is crucial for the efficient design of QD sensitized solar cells (QDSSC). We employ TeraHertz time-domain spectroscopy (THz-TDS), transient absorption (TA) and time-resolved luminescence measurements, c

  6. A novel method of including Landau level mixing in numerical studies of the quantum Hall effect

    Energy Technology Data Exchange (ETDEWEB)

    Wooten, Rachel; Quinn, John; Macek, Joseph [Department of Physics and Astronomy, University of Tennessee, Knoxville TN 37996-1501 (United States)

    2013-12-04

    Landau level mixing should influence the quantum Hall effect for all except the strongest applied magnetic fields. We propose a simple method for examining the effects of Landau level mixing by incorporating multiple Landau levels into the Haldane pseudopotentials through exact numerical diagonalization. Some of the resulting pseudopotentials for the lowest and first excited Landau levels will be presented.

  7. Prospects for Studies of the Free Fall and Gravitational Quantum States of Antimatter

    Directory of Open Access Journals (Sweden)

    G. Dufour

    2015-01-01

    Full Text Available Different experiments are ongoing to measure the effect of gravity on cold neutral antimatter atoms such as positronium, muonium, and antihydrogen. Among those, the project GBAR at CERN aims to measure precisely the gravitational fall of ultracold antihydrogen atoms. In the ultracold regime, the interaction of antihydrogen atoms with a surface is governed by the phenomenon of quantum reflection which results in bouncing of antihydrogen atoms on matter surfaces. This allows the application of a filtering scheme to increase the precision of the free fall measurement. In the ultimate limit of smallest vertical velocities, antihydrogen atoms are settled in gravitational quantum states in close analogy to ultracold neutrons (UCNs. Positronium is another neutral system involving antimatter for which free fall under gravity is currently being investigated at UCL. Building on the experimental techniques under development for the free fall measurement, gravitational quantum states could also be observed in positronium. In this contribution, we report on the status of the ongoing experiments and discuss the prospects of observing gravitational quantum states of antimatter and their implications.

  8. Case Study of a Successful Learner's Epistemological Framings of Quantum Mechanics

    Science.gov (United States)

    Dini, Vesal; Hammer, David

    2017-01-01

    Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936)]. That view is difficult to sustain in quantum mechanics, for students as for physicists. How might students manage the transition? In…

  9. Synthesis and Characterization of Quantum Dots: A Case Study Using PbS

    Science.gov (United States)

    Pan, Yi; Li, Yue Ru; Zhao, Yu; Akins, Daniel L.

    2015-01-01

    A research project for senior undergraduates of chemistry has been developed to introduce syntheses of a series of monodispersed semiconductor PbS quantum dots (QDs) and their characterization methodologies. In this paper, we report the preparation of monodispersed semiconductor PbS QDs with sizes smaller than the exciton Bohr radius using a…

  10. Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

    Science.gov (United States)

    Stefani, Christina; Tsaparlis, Georgios

    2009-01-01

    We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

  11. Hamiltonian Truncation Study of Supersymmetric Quantum Mechanics: S-Matrix and Metastable States

    CERN Document Server

    Balthazar, Bruno; Yin, Xi

    2016-01-01

    We implement the Rayleigh-Ritz method in supersymmetric quantum mechanics with flat directions, and extract the S-matrix and metastable resonances. The effectiveness of the method is demonstrated in two strongly coupled systems: an N=1 toy supermembrane model, and an N=4 model with a U(1) gauge multiplet and a charged chiral multiplet.

  12. Terahertz study of ultrafast carrier dynamics in InGa/GaN multiple quantum wells

    DEFF Research Database (Denmark)

    Porte, Henrik; Turchinovich, Dmitry; Cooke, David

    2009-01-01

    Ultrafast carrier dynamics in InGaN/GaN multiple quantum wells is measured by time-resolved terahertz spectroscopy. The built-in piezoelectric field is initially screened by photoexcited, polarized carriers, and is gradullay restored as the carriers recombine. We observe a nonexponential decay...

  13. Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex.

    Science.gov (United States)

    Shim, Sangwoo; Rebentrost, Patrick; Valleau, Stéphanie; Aspuru-Guzik, Alán

    2012-02-08

    A remarkable amount of theoretical research has been carried out to elucidate the physical origins of the recently observed long-lived quantum coherence in the electronic energy transfer process in biological photosynthetic systems. Although successful in many respects, several widely used descriptions only include an effective treatment of the protein-chromophore interactions. In this work, by combining an all-atom molecular dynamics simulation, time-dependent density functional theory, and open quantum system approaches, we successfully simulate the dynamics of the electronic energy transfer of the Fenna-Matthews-Olson pigment-protein complex. The resulting characteristic beating of populations and quantum coherences is in good agreement with the experimental results and the hierarchy equation of motion approach. The experimental absorption, linear, and circular dichroism spectra and dephasing rates are recovered at two different temperatures. In addition, we provide an extension of our method to include zero-point fluctuations of the vibrational environment. This work thus presents, to our knowledge, one of the first steps to explain the role of excitonic quantum coherence in photosynthetic light-harvesting complexes based on their atomistic and molecular description.

  14. Quantum enhanced optical sensing

    DEFF Research Database (Denmark)

    Schäfermeier, Clemens

    The work in this thesis is embedded in the framework of quantum metrology and explores quantum effects in solid state emitters and optical sensing. Specifically, the thesis comprises studies on silicon vacancy centres in nanodiamonds, phase measurements and cavity optomechanics utilising optical...... squeezed states, and a theoretical study on quantum amplifiers. Due to its similarity to single atoms, colour centres in diamond are ideal objects for exploring and exploiting quantum effects, because they are comparably easy to produce, probe and maintain. While nitrogen vacancy centres are the most...... identified spectral diffusion as the main hindrance in extending spin coherence times. Overcoming this issue will provide a promising candidate as an emitter for quantum information. Next, the question of how squeezed states of light can improve optical sensing was addressed. For this purpose, a squeezed...

  15. Geometric diffusion of quantum trajectories.

    Science.gov (United States)

    Yang, Fan; Liu, Ren-Bao

    2015-07-16

    A quantum object can acquire a geometric phase (such as Berry phases and Aharonov-Bohm phases) when evolving along a path in a parameter space with non-trivial gauge structures. Inherent to quantum evolutions of wavepackets, quantum diffusion occurs along quantum trajectories. Here we show that quantum diffusion can also be geometric as characterized by the imaginary part of a geometric phase. The geometric quantum diffusion results from interference between different instantaneous eigenstate pathways which have different geometric phases during the adiabatic evolution. As a specific example, we study the quantum trajectories of optically excited electron-hole pairs in time-reversal symmetric insulators, driven by an elliptically polarized terahertz field. The imaginary geometric phase manifests itself as elliptical polarization in the terahertz sideband generation. The geometric quantum diffusion adds a new dimension to geometric phases and may have applications in many fields of physics, e.g., transport in topological insulators and novel electro-optical effects.

  16. Cryptographic Protocols under Quantum Attacks

    CERN Document Server

    Lunemann, Carolin

    2011-01-01

    The realm of this thesis is cryptographic protocol theory in the quantum world. We study the security of quantum and classical protocols against adversaries that are assumed to exploit quantum effects to their advantage. Security in the quantum world means that quantum computation does not jeopardize the assumption, underlying the protocol construction. But moreover, we encounter additional setbacks in the security proofs, which are mostly due to the fact that some well-known classical proof techniques are forbidden by certain properties of a quantum environment. Interestingly, we can exploit some of the very same properties to the benefit of quantum cryptography. Thus, this work lies right at the heart of the conflict between highly potential effects but likewise rather demanding conditions in the quantum world.

  17. Quantum mechanics theory and experiment

    CERN Document Server

    Beck, Mark

    2012-01-01

    This textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include "proving" that light contains photons, single-photon interference, and tests of local realism. The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework. Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mat...

  18. An introduction to quantum gravity

    CERN Document Server

    Esposito, Giampiero

    2011-01-01

    Quantum gravity was born as that branch of modern theoretical physics that tries to unify its guiding principles, i.e., quantum mechanics and general relativity. Nowadays it is providing new insight into the unification of all fundamental interactions, while giving rise to new developments in mathematics. The various competing theories, e.g. string theory and loop quantum gravity, have still to be checked against observations. We review the classical and quantum foundations necessary to study field-theory approaches to quantum gravity, the passage from old to new unification in quantum field theory, canonical quantum gravity, the use of functional integrals, the properties of gravitational instantons, the use of spectral zeta-functions in the quantum theory of the universe, Hawking radiation, some theoretical achievements and some key experimental issues.

  19. Quantum Computing for Quantum Chemistry

    Science.gov (United States)

    2010-09-01

    This three-year project consisted on the development and application of quantum computer algorithms for chemical applications. In particular, we developed algorithms for chemical reaction dynamics, electronic structure and protein folding. The first quantum computing for

  20. Quantum Operations as Quantum States

    CERN Document Server

    Arrighi, P; Arrighi, Pablo; Patricot, Christophe

    2004-01-01

    In this article we formalize the correspondence between quantum states and quantum operations, and harness its consequences. This correspondence was already implicit in Choi's proof of the operator sum representation of Completely Positive-preserving linear maps; we go further and show that all of the important theorems concerning quantum operations can be derived as simple corollaries of those concerning quantum states. As we do so the discussion first provides an elegant and original review of the main features of quantum operations. Next (in the second half of the paper) we search for more results to arise from the correspondence. Thus we propose a factorizability condition and an extremal trace-preservedness condition for quantum operations, give two novel Schmidt-type decompositions of bipartite pure states and two interesting composition laws for which the set of quantum operations and quantum states remain stable. The latter enables us to define a group structure upon the set of totally entangled state...