WorldWideScience

Sample records for method sin quantum

  1. Quantum solitons and their relation with fermion fields for the (sin phi)sub(2)-interaction

    International Nuclear Information System (INIS)

    Pogrebkov, A.K.; Sushko, V.N.

    1976-01-01

    Schema of canonical quantization of the/sin phi/sub(2)-self-interaction is developed systematically, which takes into account from the very beginning the existence of solitons in corresponding classical dynamical system. Correct definition of quantum soliton is given. The connection between the descriptions of quantum solitons on the basis of the proposed quantization schema and in terms of fermion fields is demonstrated

  2. Quantum method of the inverse scattering problem. Pt. 1

    International Nuclear Information System (INIS)

    Sklyamin, E.K.; Takhtadzhyan, L.A.; Faddeev, L.D.

    1978-12-01

    In this work the authors use a formulation for the method of the inverse scattering problem for quantum-mechanical models of the field theory, that can be found in a quantization of these fully integrable systems. As the most important example serves the system (sinγ) 2 with the movement equation: γtt -γxx + m 2 /β sinβγ = 0 that is known under the specification Sine-Gordon-equation. (orig.) [de

  3. Maximum Quantum Entropy Method

    OpenAIRE

    Sim, Jae-Hoon; Han, Myung Joon

    2018-01-01

    Maximum entropy method for analytic continuation is extended by introducing quantum relative entropy. This new method is formulated in terms of matrix-valued functions and therefore invariant under arbitrary unitary transformation of input matrix. As a result, the continuation of off-diagonal elements becomes straightforward. Without introducing any further ambiguity, the Bayesian probabilistic interpretation is maintained just as in the conventional maximum entropy method. The applications o...

  4. A Fuzzy Adaptive Tightly-Coupled Integration Method for Mobile Target Localization Using SINS/WSN

    Directory of Open Access Journals (Sweden)

    Wei Li

    2016-11-01

    Full Text Available In recent years, mobile target localization for enclosed environments has been a growing interest. In this paper, we have proposed a fuzzy adaptive tightly-coupled integration (FATCI method for positioning and tracking applications using strapdown inertial navigation system (SINS and wireless sensor network (WSN. The wireless signal outage and severe multipath propagation of WSN often influence the accuracy of measured distance and lead to difficulties with the WSN positioning. Note also that the SINS are known for their drifted error over time. Using as a base the well-known loosely-coupled integration method, we have built a tightly-coupled integrated positioning system for SINS/WSN based on the measured distances between anchor nodes and mobile node. The measured distance value of WSN is corrected with a least squares regression (LSR algorithm, with the aim of decreasing the systematic error for measured distance. Additionally, the statistical covariance of measured distance value is used to adjust the observation covariance matrix of a Kalman filter using a fuzzy inference system (FIS, based on the statistical characteristics. Then the tightly-coupled integration model can adaptively adjust the confidence level for measurement according to the different measured accuracies of distance measurements. Hence the FATCI system is achieved using SINS/WSN. This innovative approach is verified in real scenarios. Experimental results show that the proposed positioning system has better accuracy and stability compared with the loosely-coupled and traditional tightly-coupled integration model for WSN short-term failure or normal conditions.

  5. Design and characterization of integrated components for SiN photonic quantum circuits.

    Science.gov (United States)

    Poot, Menno; Schuck, Carsten; Ma, Xiao-Song; Guo, Xiang; Tang, Hong X

    2016-04-04

    The design, fabrication, and detailed calibration of essential building blocks towards fully integrated linear-optics quantum computation are discussed. Photonic devices are made from silicon nitride rib waveguides, where measurements on ring resonators show small propagation losses. Directional couplers are designed to be insensitive to fabrication variations. Their offset and coupling lengths are measured, as well as the phase difference between the transmitted and reflected light. With careful calibrations, the insertion loss of the directional couplers is found to be small. Finally, an integrated controlled-NOT circuit is characterized by measuring the transmission through different combinations of inputs and outputs. The gate fidelity for the CNOT operation with this circuit is estimated to be 99.81% after post selection. This high fidelity is due to our robust design, good fabrication reproducibility, and extensive characterizations.

  6. Stochastic methods in quantum mechanics

    CERN Document Server

    Gudder, Stanley P

    2005-01-01

    Practical developments in such fields as optical coherence, communication engineering, and laser technology have developed from the applications of stochastic methods. This introductory survey offers a broad view of some of the most useful stochastic methods and techniques in quantum physics, functional analysis, probability theory, communications, and electrical engineering. Starting with a history of quantum mechanics, it examines both the quantum logic approach and the operational approach, with explorations of random fields and quantum field theory.The text assumes a basic knowledge of fun

  7. Operator methods in quantum mechanics

    CERN Document Server

    Schechter, Martin

    2003-01-01

    This advanced undergraduate and graduate-level text introduces the power of operator theory as a tool in the study of quantum mechanics, assuming only a working knowledge of advanced calculus and no background in physics. The author presents a few simple postulates describing quantum theory, gradually introducing the mathematical techniques that help answer questions important to the physical theory; in this way, readers see clearly the purpose of the method and understand the accomplishment. The entire book is devoted to the study of a single particle moving along a straight line. By posing q

  8. A Method for SINS Alignment with Large Initial Misalignment Angles Based on Kalman Filter with Parameters Resetting

    Directory of Open Access Journals (Sweden)

    Xixiang Liu

    2014-01-01

    Full Text Available In the initial alignment process of strapdown inertial navigation system (SINS, large initial misalignment angles always bring nonlinear problem, which causes alignment failure when the classical linear error model and standard Kalman filter are used. In this paper, the problem of large misalignment angles in SINS initial alignment is investigated, and the key reason for alignment failure is given as the state covariance from Kalman filter cannot represent the true one during the steady filtering process. According to the analysis, an alignment method for SINS based on multiresetting the state covariance matrix of Kalman filter is designed to deal with large initial misalignment angles, in which classical linear error model and standard Kalman filter are used, but the state covariance matrix should be multireset before the steady process until large misalignment angles are decreased to small ones. The performance of the proposed method is evaluated by simulation and car test, and the results indicate that the proposed method can fulfill initial alignment with large misalignment angles effectively and the alignment accuracy of the proposed method is as precise as that of alignment with small misalignment angles.

  9. Sin Nombre

    DEFF Research Database (Denmark)

    Cristoffanini, Pablo Rolando

    2012-01-01

    steder, de aldrig har stiftet bekendtskab med. Og når man besøger stederne i virkeligheden, vil filmenes typer og stereotyper påvirke mødet og kontakten. I denne artikel vil jeg vise, hvordan en film, Sin nombre (spansk: Uden navn), behandler to af den globaliserede verdens grundlæggende spørgsmål: a...... kun vedkommende, fordi den tager vigtige samfundsmæssige og eksistentielle spørgsmål op, men også fordi den, som kritikerne har påpeget, rent æstetisk er af høj kvalitet. Farver, lyd og de intense scener støtter en god fortælling....

  10. X-ray diffraction stress analysis of interrupted titanium nitride films: Combining the sin2ψ and crystallite group methods

    International Nuclear Information System (INIS)

    Sinkovits, Theo; Zhao, Yue; O'Brien, Rebecca; Dowey, Steve

    2014-01-01

    Interruptions during film growth have been discussed by researchers to assist in understanding the evolution of stress in physical vapour deposition films. A change in intrinsic stress is directly related to microstructure, hence careful analysis of stress in films can provide valuable structure–stress correlated information. In this study we discuss the use of combining two X-ray diffraction (XRD) stress analysis methods to elucidate the effect of interruptions during growth on the residual stress of TiN films. The sin 2 ψ and crystallite group method (CGM), scanning the (220) peaks from all grains in the film and only (111) oriented crystallites respectively, were used to analyse residual stress in standard and interrupted cathodic arc TiN films 1.5, 3.5 and 6.5 μm thick, grown on high-speed steel substrates. The sin 2 ψ method does not reveal any changes in stress with interruptions, however, measurements using the CGM show increased compressive stress and increased a 0 in the resultant TiN films. A comparison of results from both XRD methods indicates that an increased compressive stress from interruptions could be due to an increased number of defects in (111) oriented grains during the interruptions which would also affect a 0 as evident. In both methods, compressive stresses are found to decrease with increased thickness of films. - Highlights: • Interrupting TiN film growth increases compressive stress in (111) grains. • Increased stress is believed to be caused by defects incorporated into or not annealed out of (111) grains. • A comparison of sin 2 ψ and CGM results reveals differences in stress. • Compressive stress decreases as TiN films increase in thickness from 1.5 μm to 6.5 μm

  11. Quantum control with NMR methods: Application to quantum simulations

    International Nuclear Information System (INIS)

    Negrevergne, Camille

    2002-01-01

    Manipulating information according to quantum laws allows improvements in the efficiency of the way we treat certain problems. Liquid state Nuclear Magnetic Resonance methods allow us to initialize, manipulate and read the quantum state of a system of coupled spins. These methods have been used to realize an experimental small Quantum Information Processor (QIP) able to process information through around hundred elementary operations. One of the main themes of this work was to design, optimize and validate reliable RF-pulse sequences used to 'program' the QIP. Such techniques have been used to run a quantum simulation algorithm for anionic systems. Some experimental results have been obtained on the determination of Eigen energies and correlation function for a toy problem consisting of fermions on a lattice, showing an experimental proof of principle for such quantum simulations. (author) [fr

  12. New mixed quantum/semiclassical propagation method

    International Nuclear Information System (INIS)

    Antoniou, Dimitri; Gelman, David; Schwartz, Steven D.

    2007-01-01

    The authors developed a new method for calculating the quantum evolution of multidimensional systems, for cases in which the system can be assumed to consist of a quantum subsystem and a bath subsystem of heavier atoms. The method combines two ideas: starting from a simple frozen Gaussian description of the bath subsystem, then calculate quantum corrections to the propagation of the quantum subsystem. This follows from recent work by one of them, showing how one can calculate corrections to approximate evolution schemes, even when the Hamiltonian that corresponds to these approximate schemes is unknown. Then, they take the limit in which the width of the frozen Gaussians approaches zero, which makes the corrections to the evolution of the quantum subsystem depend only on classical bath coordinates. The test calculations they present use low-dimensional systems, in which comparison to exact quantum dynamics is feasible

  13. Spectral methods for quantum Markov chains

    Energy Technology Data Exchange (ETDEWEB)

    Szehr, Oleg

    2014-05-08

    The aim of this project is to contribute to our understanding of quantum time evolutions, whereby we focus on quantum Markov chains. The latter constitute a natural generalization of the ubiquitous concept of a classical Markov chain to describe evolutions of quantum mechanical systems. We contribute to the theory of such processes by introducing novel methods that allow us to relate the eigenvalue spectrum of the transition map to convergence as well as stability properties of the Markov chain.

  14. Spectral methods for quantum Markov chains

    International Nuclear Information System (INIS)

    Szehr, Oleg

    2014-01-01

    The aim of this project is to contribute to our understanding of quantum time evolutions, whereby we focus on quantum Markov chains. The latter constitute a natural generalization of the ubiquitous concept of a classical Markov chain to describe evolutions of quantum mechanical systems. We contribute to the theory of such processes by introducing novel methods that allow us to relate the eigenvalue spectrum of the transition map to convergence as well as stability properties of the Markov chain.

  15. A survey of quantum Lyapunov control methods.

    Science.gov (United States)

    Cong, Shuang; Meng, Fangfang

    2013-01-01

    The condition of a quantum Lyapunov-based control which can be well used in a closed quantum system is that the method can make the system convergent but not just stable. In the convergence study of the quantum Lyapunov control, two situations are classified: nondegenerate cases and degenerate cases. For these two situations, respectively, in this paper the target state is divided into four categories: the eigenstate, the mixed state which commutes with the internal Hamiltonian, the superposition state, and the mixed state which does not commute with the internal Hamiltonian. For these four categories, the quantum Lyapunov control methods for the closed quantum systems are summarized and analyzed. Particularly, the convergence of the control system to the different target states is reviewed, and how to make the convergence conditions be satisfied is summarized and analyzed.

  16. System and method for making quantum dots

    KAUST Repository

    Bakr, Osman; Pan, Jun; El-Ballouli, Ala'a O.; Knudsen, Kristian Rahbek; Abdelhady, Ahmed L.

    2015-01-01

    Embodiments of the present disclosure provide for methods of making quantum dots (QDs) (passivated or unpassivated) using a continuous flow process, systems for making QDs using a continuous flow process, and the like. In one or more embodiments

  17. Novel liquid chromatography–mass spectrometry method for sensitive determination of the mustard allergen Sin a 1 in food

    OpenAIRE

    Alvarez-Llamas, Gloria; Maes, Xavier; Muñoz-García, Esther; Villalba, Mayte; Rodríguez, Rosalía; Pérez-Gordo, Marina; Vivanco, Fernando; Pérez-Gordo, Carlos; Cuesta-Herranz, Javier

    2015-01-01

    Mustard is a condiment added to a variety of foodstuffs and a frequent cause of food allergy. A new strategy for the detection of mustard allergen in food products is presented. The methodology is based on liquid chromatography analysis coupled to mass spectrometry. Mustard allergen Sin a 1 was purified from yellow mustard seeds. Sin a 1 was detected with a total of five peptides showing a linear response (lowest LOD was 5 ng). Sin a 1 was detected in mustard sauces and salty biscuit (19 ± 3 ...

  18. A three axis turntable's online initial state measurement method based on the high-accuracy laser gyro SINS

    Science.gov (United States)

    Gao, Chunfeng; Wei, Guo; Wang, Qi; Xiong, Zhenyu; Wang, Qun; Long, Xingwu

    2016-10-01

    As an indispensable equipment in inertial technology tests, the three-axis turntable is widely used in the calibration of various types inertial navigation systems (INS). In order to ensure the calibration accuracy of INS, we need to accurately measure the initial state of the turntable. However, the traditional measuring method needs a lot of exterior equipment (such as level instrument, north seeker, autocollimator, etc.), and the test processing is complex, low efficiency. Therefore, it is relatively difficult for the inertial measurement equipment manufacturers to realize the self-inspection of the turntable. Owing to the high precision attitude information provided by the laser gyro strapdown inertial navigation system (SINS) after fine alignment, we can use it as the attitude reference of initial state measurement of three-axis turntable. For the principle that the fixed rotation vector increment is not affected by measuring point, we use the laser gyro INS and the encoder of the turntable to provide the attitudes of turntable mounting plat. Through this way, the high accuracy measurement of perpendicularity error and initial attitude of the three-axis turntable has been achieved.

  19. Holistic methods in quantum logic

    International Nuclear Information System (INIS)

    Finkelstein, D.

    1982-01-01

    The Hilbert space of quantum mechanics and the Minkowski space of relativity are examples of two spaces that figure in many physical theories, and whose interrelation is discussed. The author calls them the truth space and time spaces respectively, in general, whatever their representation. In canonical quantization a time space is taken as basic and the truth space is a higher level construction. The author shows how a Hilbert space can be constructed from a transfer relation. The main tool for this construction is the Galois connection which constructs the lattice of predicates from the transfer relation between unit (= atomic) predicates. (Auth.)

  20. First-principles quantum molecular dynamics study of Ti x Zr1-x N(111)/SiN y heterostructures and comparison with experimental results.

    Science.gov (United States)

    Ivashchenko, Volodymyr; Veprek, Stan; Pogrebnjak, Alexander; Postolnyi, Bogdan

    2014-04-01

    The heterostructures of five monolayers B1-Ti x Zr 1- x N(111), x = 1.0, 0.6, 0.4 and 0.0 (where B1 is a NaCl-type structure) with one monolayer of a Si 3 N 4 -like Si 2 N 3 interfacial layer were investigated by means of first-principles quantum molecular dynamics and a structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well as segregated, B1-Ti x Zr 1- x N(111) solutions were considered. The calculations of the B1-Ti x Zr 1- x N solid solutions, as well as of the heterostructures, showed that the pseudo-binary TiN-ZrN system exhibits a miscibility gap. The segregated heterostructures in which Zr atoms surround the Si y N z interface were found to be the most stable. For the Zr-rich heterostructures, the total energy of the random solid solution was lower compared to that of the segregated one, whereas for the Ti-rich heterostructures the opposite tendency was observed. Hard and super hard Zr-Ti-Si-N coatings with thicknesses from 2.8 to 3.5 μ m were obtained using a vacuum arc source with high frequency stimulation. The samples were annealed in a vacuum and in air at 1200 °C. Experimental investigations of Zr-Ti-N, Zr-Ti-Si-N and Ti-Si-N coatings with different Zr, Ti and Si concentrations were carried out for comparison with results obtained from Ti x Zr 1 - x N(111)/SiN y systems. During annealing, the hardness of the best series samples was increased from (39.6 ± 1.4) to 53.6 GPa, which seemed to indicate that a spinodal segregation along grain interfaces was finished. A maximum hardness of 40.8 GPa before and 55 GPa after annealing in air at 500 °C was observed for coatings with a concentration of elements of Si≽ (7-8) at.%, Ti ≽ 22 at.% and Zr ⩽ 70 at.%.

  1. Mathematical optics classical, quantum, and computational methods

    CERN Document Server

    Lakshminarayanan, Vasudevan

    2012-01-01

    Going beyond standard introductory texts, Mathematical Optics: Classical, Quantum, and Computational Methods brings together many new mathematical techniques from optical science and engineering research. Profusely illustrated, the book makes the material accessible to students and newcomers to the field. Divided into six parts, the text presents state-of-the-art mathematical methods and applications in classical optics, quantum optics, and image processing. Part I describes the use of phase space concepts to characterize optical beams and the application of dynamic programming in optical wave

  2. Spectral methods in quantum field theory

    International Nuclear Information System (INIS)

    Graham, Noah; Quandt, Markus; Weigel, Herbert

    2009-01-01

    This concise text introduces techniques from quantum mechanics, especially scattering theory, to compute the effects of an external background on a quantum field in general, and on the properties of the quantum vacuum in particular. This approach can be succesfully used in an increasingly large number of situations, ranging from the study of solitons in field theory and cosmology to the determination of Casimir forces in nano-technology. The method introduced and applied in this book is shown to give an unambiguous connection to perturbation theory, implementing standard renormalization conditions even for non-perturbative backgrounds. It both gives new theoretical insights, for example illuminating longstanding questions regarding Casimir stresses, and also provides an efficient analytic and numerical tool well suited to practical calculations. Last but not least, it elucidates in a concrete context many of the subtleties of quantum field theory, such as divergences, regularization and renormalization, by connecting them to more familiar results in quantum mechanics. While addressed primarily at young researchers entering the field and nonspecialist researchers with backgrounds in theoretical and mathematical physics, introductory chapters on the theoretical aspects of the method make the book self-contained and thus suitable for advanced graduate students. (orig.)

  3. System and method for making quantum dots

    KAUST Repository

    Bakr, Osman M.

    2015-05-28

    Embodiments of the present disclosure provide for methods of making quantum dots (QDs) (passivated or unpassivated) using a continuous flow process, systems for making QDs using a continuous flow process, and the like. In one or more embodiments, the QDs produced using embodiments of the present disclosure can be used in solar photovoltaic cells, bio-imaging, IR emitters, or LEDs.

  4. Presentation of quantum Brownian movement in the collective coordinate method

    International Nuclear Information System (INIS)

    Oksak, A.I.; Sukhanov, A.D.

    2003-01-01

    Two explicitly solved models of quantum randomized processes described by the Langevin equation, i. e. a free quantum Brownian particle and a quantum Brownian harmonic oscillator, are considered. The Hamiltonian (string) realization of the models reveals soliton-like structure of classical solutions. Accordingly, the method of zero mode collective coordinate is an adequate means for describing the models quantum dynamics [ru

  5. Lattice Methods for Quantum Chromodynamics

    CERN Document Server

    DeGrand, Thomas

    2006-01-01

    Numerical simulation of lattice-regulated QCD has become an important source of information about strong interactions. In the last few years there has been an explosion of techniques for performing ever more accurate studies on the properties of strongly interacting particles. Lattice predictions directly impact many areas of particle and nuclear physics theory and phenomenology. This book provides a thorough introduction to the specialized techniques needed to carry out numerical simulations of QCD: a description of lattice discretizations of fermions and gauge fields, methods for actually do

  6. Research on Palmprint Identification Method Based on Quantum Algorithms

    Directory of Open Access Journals (Sweden)

    Hui Li

    2014-01-01

    Full Text Available Quantum image recognition is a technology by using quantum algorithm to process the image information. It can obtain better effect than classical algorithm. In this paper, four different quantum algorithms are used in the three stages of palmprint recognition. First, quantum adaptive median filtering algorithm is presented in palmprint filtering processing. Quantum filtering algorithm can get a better filtering result than classical algorithm through the comparison. Next, quantum Fourier transform (QFT is used to extract pattern features by only one operation due to quantum parallelism. The proposed algorithm exhibits an exponential speed-up compared with discrete Fourier transform in the feature extraction. Finally, quantum set operations and Grover algorithm are used in palmprint matching. According to the experimental results, quantum algorithm only needs to apply square of N operations to find out the target palmprint, but the traditional method needs N times of calculation. At the same time, the matching accuracy of quantum algorithm is almost 100%.

  7. Mathematical methods in quantum and statistical mechanics

    International Nuclear Information System (INIS)

    Fishman, L.

    1977-01-01

    The mathematical structure and closed-form solutions pertaining to several physical problems in quantum and statistical mechanics are examined in some detail. The J-matrix method, introduced previously for s-wave scattering and based upon well-established Hilbert Space theory and related generalized integral transformation techniques, is extended to treat the lth partial wave kinetic energy and Coulomb Hamiltonians within the context of square integrable (L 2 ), Laguerre (Slater), and oscillator (Gaussian) basis sets. The theory of relaxation in statistical mechanics within the context of the theory of linear integro-differential equations of the Master Equation type and their corresponding Markov processes is examined. Several topics of a mathematical nature concerning various computational aspects of the L 2 approach to quantum scattering theory are discussed

  8. Bogolyubov axiomatic method in quantum electrodynamics

    International Nuclear Information System (INIS)

    Bazhanov, V.V.; Pron'ko, G.P.; Solov'ev, L.D.

    1979-01-01

    A number of problems of quantum electrodynamics are reviewed which permit an exact solution for both strong and electromagnetic interactions. The solutions have been obtained in the framework of the S-matrix method based on the Bogolyubov axiomatic approach supplemented with some axioms which make it possible to extended the field of application of the Bogolyubov approach for quantum electrodynamics. Infrared ''renormalization'' of axioms and fundamental equations of the S-matrix electrodynamics is discussed. Low-energy theorems for matrix elements of radiative operators have been obtained as solutions of fundamental equations. The low-energy theorems are used for describing the electrodynamic phenomena of soft photons. The bremsstrahlung amplitude is found. A generalized threshold theorem is formulated for the Compton scattering amplitude. The results of examining the infrared asymptotics of the charged particle Green functions, the small-angle scattering of charged particles and electromagnetic effects on heavy narrow resonance production are presented. The problems discussed show that the consequences of general principles of the relativistic quantum theory supplemented with requirements on gauge invariance are essentially nontrivial

  9. Principles and methods of quantum information technologies

    CERN Document Server

    Semba, Kouichi

    2016-01-01

    This book presents the research and development-related results of the “FIRST” Quantum Information Processing Project, which was conducted from 2010 to 2014 with the support of the Council for Science, Technology and Innovation of the Cabinet Office of the Government of Japan. The project supported 33 research groups and explored five areas: quantum communication, quantum metrology and sensing, coherent computing, quantum simulation, and quantum computing. The book is divided into seven main sections. Parts I through V, which consist of twenty chapters, focus on the system and architectural aspects of quantum information technologies, while Parts VI and VII, which consist of eight chapters, discuss the superconducting quantum circuit, semiconductor spin and molecular spin technologies.   Readers will be introduced to new quantum computing schemes such as quantum annealing machines and coherent Ising machines, which have now arisen as alternatives to standard quantum computers and are designed to successf...

  10. Carbon quantum dots and a method of making the same

    Science.gov (United States)

    Zidan, Ragaiy; Teprovich, Joseph A.; Washington, Aaron L.

    2017-08-22

    The present invention is directed to a method of preparing a carbon quantum dot. The carbon quantum dot can be prepared from a carbon precursor, such as a fullerene, and a complex metal hydride. The present invention also discloses a carbon quantum dot made by reacting a carbon precursor with a complex metal hydride and a polymer containing a carbon quantum dot made by reacting a carbon precursor with a complex metal hydride.

  11. Versatile Formal Methods Applied to Quantum Information.

    Energy Technology Data Exchange (ETDEWEB)

    Witzel, Wayne [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Rudinger, Kenneth Michael [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sarovar, Mohan [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2015-11-01

    Using a novel formal methods approach, we have generated computer-veri ed proofs of major theorems pertinent to the quantum phase estimation algorithm. This was accomplished using our Prove-It software package in Python. While many formal methods tools are available, their practical utility is limited. Translating a problem of interest into these systems and working through the steps of a proof is an art form that requires much expertise. One must surrender to the preferences and restrictions of the tool regarding how mathematical notions are expressed and what deductions are allowed. Automation is a major driver that forces restrictions. Our focus, on the other hand, is to produce a tool that allows users the ability to con rm proofs that are essentially known already. This goal is valuable in itself. We demonstrate the viability of our approach that allows the user great exibility in expressing state- ments and composing derivations. There were no major obstacles in following a textbook proof of the quantum phase estimation algorithm. There were tedious details of algebraic manipulations that we needed to implement (and a few that we did not have time to enter into our system) and some basic components that we needed to rethink, but there were no serious roadblocks. In the process, we made a number of convenient additions to our Prove-It package that will make certain algebraic manipulations easier to perform in the future. In fact, our intent is for our system to build upon itself in this manner.

  12. Vigilar sin castigar (Medios).

    OpenAIRE

    Ruiz Agila, Gabriela Alejandra

    2015-01-01

    Los imaginarios de las ciudades fronterizas se levantan sobre el mito de ciudades violentas sin historia. Los protagonistas no son otros que bandidos y extranjeros de paso. Siempre son ‘los foráneos’ los culpables. Y el conveniente juego de ‘vigilar sin castigar’ el contrabando y el tráfico de drogas que se repite cotidiano en vibrantes puntos de control como Rumichaca o Huaquillas.

  13. Quantum defect theory and asymptotic methods

    International Nuclear Information System (INIS)

    Seaton, M.J.

    1982-01-01

    It is shown that quantum defect theory provides a basis for the development of various analytical methods for the examination of electron-ion collision phenomena, including di-electronic recombination. Its use in conjuction with ab initio calculations is shown to be restricted by problems which arise from the presence of long-range non-Coulomb potentials. Empirical fitting to some formulae can be efficient in the use of computer time but extravagant in the use of person time. Calculations at a large number of energy points which make no use of analytical formulae for resonance structures may be made less extravagant in computer time by the development of more efficient asymptotic methods. (U.K.)

  14. Recommender engine for continuous-time quantum Monte Carlo methods

    Science.gov (United States)

    Huang, Li; Yang, Yi-feng; Wang, Lei

    2017-03-01

    Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

  15. A simple method for generating exactly solvable quantum mechanical potentials

    CERN Document Server

    Williams, B W

    1993-01-01

    A simple transformation method permitting the generation of exactly solvable quantum mechanical potentials from special functions solving second-order differential equations is reviewed. This method is applied to Gegenbauer polynomials to generate an attractive radial potential. The relationship of this method to the determination of supersymmetric quantum mechanical superpotentials is discussed, and the superpotential for the radial potential is also derived. (author)

  16. The ethics of sin taxes.

    Science.gov (United States)

    Green, Rebecca

    2011-01-01

    ABSTRACT The current global economic crisis is forcing governments to consider a variety of methods to generate funds for infrastructure. In the United States, smoking-related illness and an obesity epidemic are forcing public health institutions to consider a variety of methods to influence health behaviors of entire target groups. In this paper, the author uses a public health nursing model, the Public Health Code of Ethics (Public Health Leadership Society, 2002), the American Nurses' Association (ANA) Code of Ethics (2001), and other relevant ethical theory to weigh and balance the arguments for and against the use of sin taxes. A position advocating the limited use of sin taxes is supported as a reasonable stance for the public health professional. © 2010 Wiley Periodicals, Inc.

  17. On the resolvents methods in quantum perturbation calculations

    International Nuclear Information System (INIS)

    Burzynski, A.

    1979-01-01

    This paper gives a systematic review of resolvent methods in quantum perturbation calculations. The case of discrete spectrum of hamiltonian is considered specially (in the literature this is the fewest considered case). The topics of calculations of quantum transitions by using of the resolvent formalism, quantum transitions between states from particular subspaces, the shifts of energy levels, are shown. The main ideas of stationary perturbation theory developed by Lippmann and Schwinger are considered too. (author)

  18. A method for determination of X-ray elastic constants of materials showing non-linear sin2ψ diagrams and its application to Zn-Ni-alloy electroplate

    International Nuclear Information System (INIS)

    Sasaki, Toshihiko; Kuramoto, Makoto; Yoshioka, Yasuo.

    1990-01-01

    This paper describes the method and the experiment for the determination of the x-ray elastic constants of Zn-Ni-alloy electroplate. For this material, the sin 2 ψ method is not adequate to use because this material shows severely curved sin 2 ψ diagrams. Therefore, a new method developed by the authors was explained first. This new method is effective for materials showing nonlinear sin 2 ψ diagrams. Secondly, the experiment was made on the application of this method to the Zn-Ni-alloy electroplate. And it was found out that the experimental data agreed well to the theory of this method. As a result, the following values were obtained as the x-ray elastic constants of the sample measured: (1+ν)/E=8.44 TPa -1 ν/E=2.02 TPa -1 (author)

  19. Functional renormalization group methods in quantum chromodynamics

    International Nuclear Information System (INIS)

    Braun, J.

    2006-01-01

    We apply functional Renormalization Group methods to Quantum Chromodynamics (QCD). First we calculate the mass shift for the pion in a finite volume in the framework of the quark-meson model. In particular, we investigate the importance of quark effects. As in lattice gauge theory, we find that the choice of quark boundary conditions has a noticeable effect on the pion mass shift in small volumes. A comparison of our results to chiral perturbation theory and lattice QCD suggests that lattice QCD has not yet reached volume sizes for which chiral perturbation theory can be applied to extrapolate lattice results for low-energy observables. Phase transitions in QCD at finite temperature and density are currently very actively researched. We study the chiral phase transition at finite temperature with two approaches. First, we compute the phase transition temperature in infinite and in finite volume with the quark-meson model. Though qualitatively correct, our results suggest that the model does not describe the dynamics of QCD near the finite-temperature phase boundary accurately. Second, we study the approach to chiral symmetry breaking in terms of quarks and gluons. We compute the running QCD coupling for all temperatures and scales. We use this result to determine quantitatively the phase boundary in the plane of temperature and number of quark flavors and find good agreement with lattice results. (orig.)

  20. Functional renormalization group methods in quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Braun, J.

    2006-12-18

    We apply functional Renormalization Group methods to Quantum Chromodynamics (QCD). First we calculate the mass shift for the pion in a finite volume in the framework of the quark-meson model. In particular, we investigate the importance of quark effects. As in lattice gauge theory, we find that the choice of quark boundary conditions has a noticeable effect on the pion mass shift in small volumes. A comparison of our results to chiral perturbation theory and lattice QCD suggests that lattice QCD has not yet reached volume sizes for which chiral perturbation theory can be applied to extrapolate lattice results for low-energy observables. Phase transitions in QCD at finite temperature and density are currently very actively researched. We study the chiral phase transition at finite temperature with two approaches. First, we compute the phase transition temperature in infinite and in finite volume with the quark-meson model. Though qualitatively correct, our results suggest that the model does not describe the dynamics of QCD near the finite-temperature phase boundary accurately. Second, we study the approach to chiral symmetry breaking in terms of quarks and gluons. We compute the running QCD coupling for all temperatures and scales. We use this result to determine quantitatively the phase boundary in the plane of temperature and number of quark flavors and find good agreement with lattice results. (orig.)

  1. Quantum statistical Monte Carlo methods and applications to spin systems

    International Nuclear Information System (INIS)

    Suzuki, M.

    1986-01-01

    A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem that d-dimensional quantum systems are mapped onto (d+1)-dimensional classical systems. The convergence property of this approximate tansformation is discussed in detail. Some applications of this general appoach to quantum spin systems are reviewed. A new Monte Carlo method, ''thermo field Monte Carlo method,'' is presented, which is an extension of the projection Monte Carlo method at zero temperature to that at finite temperatures

  2. When deviance becomes sin

    Directory of Open Access Journals (Sweden)

    Anton Senekal

    1999-03-01

    Full Text Available In this article a brief exposition is given o f what sin and deviance entail. This perspective is approached in terms of what is called the logovision premise. This premise essentially maintains that human perception of reality is primarily mediated through words and that only God's words allow us to see reality as it truly is. Thus we are enabled to respond appropriately to reality - especially evaluative reality. By then applying God’s words to the issues involved in the study of deviance, more clarity is hopefully achieved. This is done by discussing the respective characteristics of sin and deviance and by briefly exploring the relationship between these two phenomena. Finally some of the implications for the study o f social deviance are discussed.

  3. Pp scattering at SIN

    International Nuclear Information System (INIS)

    Aprile-Giboni, E.; Cantale, G.; Hausammann, R.

    1983-01-01

    Using the PM1 polarized proton beam at SIN and a polarized target, the elastic pp scattering as well as the inelastic channel pp → π + d have been studied between 400 and 600 MeV. For the elastic reaction, a sufficient number of spin dependent parameters has been measured in order to do a direct reconstruction of the scattering matrix between 38 0 /sub cm/ and 90 0 /sub cm/. 10 references, 6 figures

  4. 10 years of SIN

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    1984-11-15

    The Schweizerisches Institut fur Nuklearforschung (Swiss Institute for Nuclear Research, or SIN) proudly celebrated its 10th anniversary earlier this year. Welcoming the audience at a reception on 22 June, Swiss Federal Councillor Alphons Egli recalled that only about one human lifetime ago was it demonstrated that the atom, despite its name (from the Greek for indivisible), could in fact be split. Since then, questions arising from this discovery have continued to fascinate research workers all over the world.

  5. 10 years of SIN

    International Nuclear Information System (INIS)

    Anon.

    1984-01-01

    The Schweizerisches Institut fur Nuklearforschung (Swiss Institute for Nuclear Research, or SIN) proudly celebrated its 10th anniversary earlier this year. Welcoming the audience at a reception on 22 June, Swiss Federal Councillor Alphons Egli recalled that only about one human lifetime ago was it demonstrated that the atom, despite its name (from the Greek for indivisible), could in fact be split. Since then, questions arising from this discovery have continued to fascinate research workers all over the world

  6. Quantum dynamic imaging theoretical and numerical methods

    CERN Document Server

    Ivanov, Misha

    2011-01-01

    Studying and using light or "photons" to image and then to control and transmit molecular information is among the most challenging and significant research fields to emerge in recent years. One of the fastest growing areas involves research in the temporal imaging of quantum phenomena, ranging from molecular dynamics in the femto (10-15s) time regime for atomic motion to the atto (10-18s) time scale of electron motion. In fact, the attosecond "revolution" is now recognized as one of the most important recent breakthroughs and innovations in the science of the 21st century. A major participant in the development of ultrafast femto and attosecond temporal imaging of molecular quantum phenomena has been theory and numerical simulation of the nonlinear, non-perturbative response of atoms and molecules to ultrashort laser pulses. Therefore, imaging quantum dynamics is a new frontier of science requiring advanced mathematical approaches for analyzing and solving spatial and temporal multidimensional partial differ...

  7. Twenty-first century quantum mechanics Hilbert space to quantum computers mathematical methods and conceptual foundations

    CERN Document Server

    Fano, Guido

    2017-01-01

    This book is designed to make accessible to nonspecialists the still evolving concepts of quantum mechanics and the terminology in which these are expressed. The opening chapters summarize elementary concepts of twentieth century quantum mechanics and describe the mathematical methods employed in the field, with clear explanation of, for example, Hilbert space, complex variables, complex vector spaces and Dirac notation, and the Heisenberg uncertainty principle. After detailed discussion of the Schrödinger equation, subsequent chapters focus on isotropic vectors, used to construct spinors, and on conceptual problems associated with measurement, superposition, and decoherence in quantum systems. Here, due attention is paid to Bell’s inequality and the possible existence of hidden variables. Finally, progression toward quantum computation is examined in detail: if quantum computers can be made practicable, enormous enhancements in computing power, artificial intelligence, and secure communication will result...

  8. Un conocer sin cegamientos

    Directory of Open Access Journals (Sweden)

    Carolina Ferrante

    2015-08-01

    Full Text Available En el presente artículo se reseña el libro La construcción de marcas de reconocimiento en sociedades ocularcentristas: el caso de mujeres ciegas del Área Metropolitana de Monterrey de Brenda Araceli Bustos García. Se describe el problema de investigación en el cual se inserta la tesis que nutre el libro y se recorre la trama argumental. Finalmente, se realiza una valoración positiva del modo de construcción del objeto de estudio, el cual promueve un conocer sin cegamientos. 

  9. Zeta function methods and quantum fluctuations

    International Nuclear Information System (INIS)

    Elizalde, Emilio

    2008-01-01

    A review of some recent advances in zeta function techniques is given, in problems of pure mathematical nature but also as applied to the computation of quantum vacuum fluctuations in different field theories, and specially with a view to cosmological applications

  10. Efficient method for transport simulations in quantum cascade lasers

    Directory of Open Access Journals (Sweden)

    Maczka Mariusz

    2017-01-01

    Full Text Available An efficient method for simulating quantum transport in quantum cascade lasers is presented. The calculations are performed within a simple approximation inspired by Büttiker probes and based on a finite model for semiconductor superlattices. The formalism of non-equilibrium Green’s functions is applied to determine the selected transport parameters in a typical structure of a terahertz laser. Results were compared with those obtained for a infinite model as well as other methods described in literature.

  11. Fast synthesize ZnO quantum dots via ultrasonic method.

    Science.gov (United States)

    Yang, Weimin; Zhang, Bing; Ding, Nan; Ding, Wenhao; Wang, Lixi; Yu, Mingxun; Zhang, Qitu

    2016-05-01

    Green emission ZnO quantum dots were synthesized by an ultrasonic sol-gel method. The ZnO quantum dots were synthesized in various ultrasonic temperature and time. Photoluminescence properties of these ZnO quantum dots were measured. Time-resolved photoluminescence decay spectra were also taken to discover the change of defects amount during the reaction. Both ultrasonic temperature and time could affect the type and amount of defects in ZnO quantum dots. Total defects of ZnO quantum dots decreased with the increasing of ultrasonic temperature and time. The dangling bonds defects disappeared faster than the optical defects. Types of optical defects first changed from oxygen interstitial defects to oxygen vacancy and zinc interstitial defects. Then transformed back to oxygen interstitial defects again. The sizes of ZnO quantum dots would be controlled by both ultrasonic temperature and time as well. That is, with the increasing of ultrasonic temperature and time, the sizes of ZnO quantum dots first decreased then increased. Moreover, concentrated raw materials solution brought larger sizes and more optical defects of ZnO quantum dots. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Advanced undergraduate quantum mechanics methods and applications

    CERN Document Server

    Deych, Lev I

    2018-01-01

    This introduction to quantum mechanics is intended for undergraduate students of physics, chemistry, and engineering with some previous exposure to quantum ideas. Following in Heisenberg’s and Dirac’s footsteps, this book is centered on the concept of the quantum state as an embodiment of all experimentally available information about a system, and its representation as a vector in an abstract Hilbert space. This conceptual framework and formalism are introduced immediately, and developed throughout the first four chapters, while the standard Schrödinger equation does not appear until Chapter 5. The book grew out of lecture notes developed by the author over fifteen years of teaching at the undergraduate level. In response to numerous requests by students, material is presented with an unprecedented level of detail in both derivation of technical results and discussion of their physical significance.  The book is written for students to enjoy reading it, rather than to use only as a source of formulas a...

  13. [[Abortion: An Unforgivable Sin?].

    Science.gov (United States)

    Lalli, Chiara

    Abortion has become something to hide, something you can't tell other people, something you have to expiate forever. Besides, abortion is more and more difficult to achieve because of the raising average of consciencious objection (from 70 to 90% of health care providers are conscientious objectors, 2014 data, Ministero della Salute) and illegal abortion is "coming back"from the 70s, when abortion was a crime (Italian law n. 194/1978). Abortion is often blamed as a murder, an unforgivenable sin, even as genocide. Silence against shouting "killers!" to women who are going to have an abortion: this is a common actual scenario. Why is it so difficult to discuss and even to mention abortion?

  14. A multidimensional pseudospectral method for optimal control of quantum ensembles

    International Nuclear Information System (INIS)

    Ruths, Justin; Li, Jr-Shin

    2011-01-01

    In our previous work, we have shown that the pseudospectral method is an effective and flexible computation scheme for deriving pulses for optimal control of quantum systems. In practice, however, quantum systems often exhibit variation in the parameters that characterize the system dynamics. This leads us to consider the control of an ensemble (or continuum) of quantum systems indexed by the system parameters that show variation. We cast the design of pulses as an optimal ensemble control problem and demonstrate a multidimensional pseudospectral method with several challenging examples of both closed and open quantum systems from nuclear magnetic resonance spectroscopy in liquid. We give particular attention to the ability to derive experimentally viable pulses of minimum energy or duration.

  15. Jump probabilities in the non-Markovian quantum jump method

    International Nuclear Information System (INIS)

    Haerkoenen, Kari

    2010-01-01

    The dynamics of a non-Markovian open quantum system described by a general time-local master equation is studied. The propagation of the density operator is constructed in terms of two processes: (i) deterministic evolution and (ii) evolution of a probability density functional in the projective Hilbert space. The analysis provides a derivation for the jump probabilities used in the recently developed non-Markovian quantum jump (NMQJ) method (Piilo et al 2008 Phys. Rev. Lett. 100 180402).

  16. Simulation of quantum systems by the tomography Monte Carlo method

    International Nuclear Information System (INIS)

    Bogdanov, Yu I

    2007-01-01

    A new method of statistical simulation of quantum systems is presented which is based on the generation of data by the Monte Carlo method and their purposeful tomography with the energy minimisation. The numerical solution of the problem is based on the optimisation of the target functional providing a compromise between the maximisation of the statistical likelihood function and the energy minimisation. The method does not involve complicated and ill-posed multidimensional computational procedures and can be used to calculate the wave functions and energies of the ground and excited stationary sates of complex quantum systems. The applications of the method are illustrated. (fifth seminar in memory of d.n. klyshko)

  17. Method for adding nodes to a quantum key distribution system

    Science.gov (United States)

    Grice, Warren P

    2015-02-24

    An improved quantum key distribution (QKD) system and method are provided. The system and method introduce new clients at intermediate points along a quantum channel, where any two clients can establish a secret key without the need for a secret meeting between the clients. The new clients perform operations on photons as they pass through nodes in the quantum channel, and participate in a non-secret protocol that is amended to include the new clients. The system and method significantly increase the number of clients that can be supported by a conventional QKD system, with only a modest increase in cost. The system and method are compatible with a variety of QKD schemes, including polarization, time-bin, continuous variable and entanglement QKD.

  18. Experimental and theoretical rationalization of the growth mechanism of silicon quantum dots in non-stoichiometric SiN x : role of chlorine in plasma enhanced chemical vapour deposition.

    Science.gov (United States)

    Mon-Pérez, E; Salazar, J; Ramos, E; Salazar, J Santoyo; Suárez, A López; Dutt, A; Santana, G; Monroy, B Marel

    2016-11-11

    Silicon quantum dots (Si-QDs) embedded in an insulator matrix are important from a technological and application point of view. Thus, being able to synthesize them in situ during the matrix growth process is technologically advantageous. The use of SiH 2 Cl 2 as the silicon precursor in the plasma enhanced chemical vapour deposition (PECVD) process allows us to obtain Si-QDs without post-thermal annealing. Foremost in this work, is a theoretical rationalization of the mechanism responsible for Si-QD generation in a film including an analysis of the energy released by the extraction of HCl and the insertion of silylene species into the terminal surface bonds. From the results obtained using density functional theory (DFT), we propose an explanation of the mechanism responsible for the formation of Si-QDs in non-stoichiometric SiN x starting from chlorinated precursors in a PECVD system. Micrograph images obtained through transmission electron microscopy confirmed the presence of Si-QDs, even in nitrogen-rich (N-rich) samples. The film stoichiometry was controlled by varying the growth parameters, in particular the NH 3 /SiH 2 Cl 2 ratio and hydrogen dilution. Experimental and theoretical results together show that using a PECVD system, along with chlorinated precursors it is possible to obtain Si-QDs at a low substrate temperature without annealing treatment. The optical property studies carried out in the present work highlight the prospects of these thin films for down shifting and as an antireflection coating in silicon solar cells.

  19. Experimental and theoretical rationalization of the growth mechanism of silicon quantum dots in non-stoichiometric SiN x : role of chlorine in plasma enhanced chemical vapour deposition

    Science.gov (United States)

    Mon-Pérez, E.; Salazar, J.; Ramos, E.; Santoyo Salazar, J.; López Suárez, A.; Dutt, A.; Santana, G.; Marel Monroy, B.

    2016-11-01

    Silicon quantum dots (Si-QDs) embedded in an insulator matrix are important from a technological and application point of view. Thus, being able to synthesize them in situ during the matrix growth process is technologically advantageous. The use of SiH2Cl2 as the silicon precursor in the plasma enhanced chemical vapour deposition (PECVD) process allows us to obtain Si-QDs without post-thermal annealing. Foremost in this work, is a theoretical rationalization of the mechanism responsible for Si-QD generation in a film including an analysis of the energy released by the extraction of HCl and the insertion of silylene species into the terminal surface bonds. From the results obtained using density functional theory (DFT), we propose an explanation of the mechanism responsible for the formation of Si-QDs in non-stoichiometric SiN x starting from chlorinated precursors in a PECVD system. Micrograph images obtained through transmission electron microscopy confirmed the presence of Si-QDs, even in nitrogen-rich (N-rich) samples. The film stoichiometry was controlled by varying the growth parameters, in particular the NH3/SiH2Cl2 ratio and hydrogen dilution. Experimental and theoretical results together show that using a PECVD system, along with chlorinated precursors it is possible to obtain Si-QDs at a low substrate temperature without annealing treatment. The optical property studies carried out in the present work highlight the prospects of these thin films for down shifting and as an antireflection coating in silicon solar cells.

  20. On the factorization method in quantum mechanics

    OpenAIRE

    Rosas-Ortiz, J. Oscar

    1998-01-01

    New exactly solvable problems have already been studied by using a modification of the factorization method introduced by Mielnik. We review this method and its connection with the traditional factorization method. The survey includes the discussion on a generalization of the factorization energies used in the traditional Infeld and Hull method.

  1. Functional methods and mappings of dissipative quantum systems

    International Nuclear Information System (INIS)

    Baur, H.

    2006-01-01

    In the first part of this work we extract the algebraic structure behind the method of the influence functional in the context of dissipative quantum mechanics. Special emphasis was put on the transition from a quantum mechanical description to a classical one, since it allows a deeper understanding of the measurement-process. This is tightly connected with the transition from a microscopic to a macroscopic world where the former one is described by the rules of quantum mechanics whereas the latter follows the rules of classical mechanics. In addition we show how the results of the influence functional method can be interpreted as a stochastical process, which in turn allows an easy comparison with the well known time development of a quantum mechanical system by use of the Schroedinger equation. In the following we examine the tight-binding approximation of models of which their hamiltionian shows discrete eigenstates in position space and where transitions between those states are suppressed so that propagation either is described by tunneling or by thermal activation. In the framework of dissipative quantum mechanics this leads to a tremendous simplification of the effective description of the system since instead of looking at the full history of all paths in the path integral description, we only have to look at all possible jump times and the possible corresponding set of weights for the jump direction, which is much easier to handle both analytically and numerically. In addition we deal with the mapping and the connection of dissipative quantum mechanical models with ones in quantum field theory and in particular models in statistical field theory. As an example we mention conformal invariance in two dimensions which always becomes relevant if a statistical system only has local interaction and is invariant under scaling. (orig.)

  2. Theoretical physics 7 quantum mechanics : methods and applications

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This textbook offers a clear and comprehensive introduction to methods and applications in quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the understanding of quantized states further on. The first part of the book introduces the quantum theory of angular momentum and approximation methods. More complex themes are covered in the second part of the book, which describes multiple particle systems and scattering theory. Ideally suited to undergraduate students with some grounding in the basics of quantum mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets.  About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this seri...

  3. Mathematical methods of many-body quantum field theory

    CERN Document Server

    Lehmann, Detlef

    2004-01-01

    Mathematical Methods of Many-Body Quantum Field Theory offers a comprehensive, mathematically rigorous treatment of many-body physics. It develops the mathematical tools for describing quantum many-body systems and applies them to the many-electron system. These tools include the formalism of second quantization, field theoretical perturbation theory, functional integral methods, bosonic and fermionic, and estimation and summation techniques for Feynman diagrams. Among the physical effects discussed in this context are BCS superconductivity, s-wave and higher l-wave, and the fractional quantum Hall effect. While the presentation is mathematically rigorous, the author does not focus solely on precise definitions and proofs, but also shows how to actually perform the computations.Presenting many recent advances and clarifying difficult concepts, this book provides the background, results, and detail needed to further explore the issue of when the standard approximation schemes in this field actually work and wh...

  4. A multiscale quantum mechanics/electromagnetics method for device simulations.

    Science.gov (United States)

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-07

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

  5. Advances in computational methods for Quantum Field Theory calculations

    NARCIS (Netherlands)

    Ruijl, B.J.G.

    2017-01-01

    In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*

  6. Linear-scaling quantum mechanical methods for excited states.

    Science.gov (United States)

    Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

    2012-05-21

    The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and

  7. Algebraic methods in statistical mechanics and quantum field theory

    CERN Document Server

    Emch, Dr Gérard G

    2009-01-01

    This systematic algebraic approach concerns problems involving a large number of degrees of freedom. It extends the traditional formalism of quantum mechanics, and it eliminates conceptual and mathematical difficulties common to the development of statistical mechanics and quantum field theory. Further, the approach is linked to research in applied and pure mathematics, offering a reflection of the interplay between formulation of physical motivations and self-contained descriptions of the mathematical methods.The four-part treatment begins with a survey of algebraic approaches to certain phys

  8. Central limit theorems for large graphs: Method of quantum decomposition

    International Nuclear Information System (INIS)

    Hashimoto, Yukihiro; Hora, Akihito; Obata, Nobuaki

    2003-01-01

    A new method is proposed for investigating spectral distribution of the combinatorial Laplacian (adjacency matrix) of a large regular graph on the basis of quantum decomposition and quantum central limit theorem. General results are proved for Cayley graphs of discrete groups and for distance-regular graphs. The Coxeter groups and the Johnson graphs are discussed in detail by way of illustration. In particular, the limit distributions obtained from the Johnson graphs are characterized by the Meixner polynomials which form a one-parameter deformation of the Laguerre polynomials

  9. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  10. Personas sin hogar y discapacidad

    Directory of Open Access Journals (Sweden)

    Sonia Panadero Herrero

    2014-12-01

    Full Text Available Este artículo presenta los principales resultados del primer trabajo de investigación específico sobre personas sin hogar y discapacidad llevado a cabo en España.  Dicho estudio se llevó a cabo en dos fases secuenciales. La Fase 1 perseguía cuantificar la existencia de discapacidad entre el colectivo de personas sin hogar para, en la Fase 2, profundizar en la situación de estas personas. Los resultados de la Fase 1, en la que se recogió información sobre 695 personas, mostraron una importante presencia de discapacidad entre las personas sin hogar.  Un 12 % de las personas sin hogar tenía certificado de discapacidad, aunque el porcentaje de discapacidad podría ser muy superior si se considera la percepción de profesionales y usuarios (al menos el 23 %. Los resultados de la Fase 2, en la que se comparaba la situación y características de las personas sin hogar con (81 participantes y sin ella (48 participantes, apuntaron importantes implicaciones de la existencia de la discapacidad entre las personas sin hogar, como una mayor cronificación de la propia situación, mayores dificultades de acceso al empleo, mayor vulnerabilidad a accidentes y agresiones y otros delitos.

  11. Superalgebras, their quantum deformations and the induced representation method

    International Nuclear Information System (INIS)

    Nguyen Anh Ky.

    1996-08-01

    In this paper some introductory concepts and basic definitions of the Lie superalgebras and their quantum deformations are exposed. Especially the induced representation methods in both cases are described. Up to now, based on the Kac representation theory we have succeeded in constructing representations of several higher rank superalgebras. When representations of quantum superalgebras are concerned, we develop a method which can be applied not only to the one-parametric quantum deformations but also to the multi-parametric ones. Here, being illustrations of the above-mentioned methods, the superalgebra gl(2/1) and its (one-parametric) quantum deformation U q [gl(2/1)] are considered as their finite-dimensional representations are investigated in detail and constructed explicitly. Also, it is shown that the finite-dimensional representations obtained constitute classes of all irreducible (typical and non-typical) finite-dimensional representations of gl(2/1) and U q [gl(2/1)]. Some of the detailed results may be simple but they are given for the first time. (author). 64 refs

  12. Introduction to quantum calculation methods in high resolution NMR

    International Nuclear Information System (INIS)

    Goldman, M.

    1996-01-01

    New techniques as for instance the polarization transfer, the coherence with several quanta and the double Fourier transformation have appeared fifteen years ago. These techniques constitute a considerable advance in NMR. Indeed, they allow to study more complex molecules than it was before possible. But with these advances, the classical description of the NMR is not enough to understand precisely the physical phenomena induced by these methods. It is then necessary to resort to quantum calculation methods. The aim of this work is to present these calculation methods. After some recalls of quantum mechanics, the author describes the NMR with the density matrix, reviews the main methods of double Fourier transformation and then gives the principle of the relaxation times calculation. (O.M.)

  13. Geometric methods in multiparticle quantum systems

    International Nuclear Information System (INIS)

    Simon, B.

    1977-01-01

    Technically simple proofs are given of the HVZ theorem on the bottom of the essential spectrum of multiparticle systems and of Combes' result on completeness below the lowest three body threshold. The first proof is a variant of a proof of Enss and a decendent of Zhislin's original proof. Finally, we apply our methods to the bound state spectrum. (orig.) [de

  14. Scattering theory in quantum mechanics. Physical principles and mathematical methods

    International Nuclear Information System (INIS)

    Amrein, W.O.; Jauch, J.M.; Sinha, K.B.

    1977-01-01

    A contemporary approach is given to the classical topics of physics. The purpose is to explain the basic physical concepts of quantum scattering theory, to develop the necessary mathematical tools for their description, to display the interrelation between the three methods (the Schroedinger equation solutions, stationary scattering theory, and time dependence) to derive the properties of various quantities of physical interest with mathematically rigorous methods

  15. New numerical methods for quantum field theories on the continuum

    Energy Technology Data Exchange (ETDEWEB)

    Emirdag, P.; Easter, R.; Guralnik, G.S.; Hahn, S.C

    2000-03-01

    The Source Galerkin Method is a new numerical technique that is being developed to solve Quantum Field Theories on the continuum. It is not based on Monte Carlo techniques and has a measure to evaluate relative errors. It promises to increase the accuracy and speed of calculations, and takes full advantage of symmetries of the theory. The application of this method to the non-linear {sigma} model is outlined.

  16. A novel quantum LSB-based steganography method using the Gray code for colored quantum images

    Science.gov (United States)

    Heidari, Shahrokh; Farzadnia, Ehsan

    2017-10-01

    As one of the prevalent data-hiding techniques, steganography is defined as the act of concealing secret information in a cover multimedia encompassing text, image, video and audio, imperceptibly, in order to perform interaction between the sender and the receiver in which nobody except the receiver can figure out the secret data. In this approach a quantum LSB-based steganography method utilizing the Gray code for quantum RGB images is investigated. This method uses the Gray code to accommodate two secret qubits in 3 LSBs of each pixel simultaneously according to reference tables. Experimental consequences which are analyzed in MATLAB environment, exhibit that the present schema shows good performance and also it is more secure and applicable than the previous one currently found in the literature.

  17. Split kinetic energy method for quantum systems with competing potentials

    International Nuclear Information System (INIS)

    Mineo, H.; Chao, Sheng D.

    2012-01-01

    For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into “unperturbed” and “perturbed” terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double δ-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: ► A new basis set expansion method is proposed. ► Split kinetic energy method is proposed to solve quantum eigenvalue problems. ► Significant improvement has been obtained in converging to exact results. ► Extension of such methods is promising and discussed.

  18. Learning and retention of quantum concepts with different teaching methods

    Science.gov (United States)

    Deslauriers, Louis; Wieman, Carl

    2011-06-01

    We measured mastery and retention of conceptual understanding of quantum mechanics in a modern physics course. This was studied for two equivalent cohorts of students taught with different pedagogical approaches using the Quantum Mechanics Conceptual Survey. We measured the impact of pedagogical approach both on the original conceptual learning and on long-term retention. The cohort of students who had a very highly rated traditional lecturer scored 19% lower than the equivalent cohort that was taught using interactive engagement methods. However, the amount of retention was very high for both cohorts, showing only a few percent decrease in scores when retested 6 and 18 months after completion of the course and with no exposure to the material in the interim period. This high level of retention is in striking contrast to the retention measured for more factual learning from university courses and argues for the value of emphasizing conceptual learning.

  19. Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations

    International Nuclear Information System (INIS)

    Gelman, David; Schwartz, Steven D.

    2010-01-01

    The recently developed quantum-classical method has been applied to the study of dissipative dynamics in multidimensional systems. The method is designed to treat many-body systems consisting of a low dimensional quantum part coupled to a classical bath. Assuming the approximate zeroth order evolution rule, the corrections to the quantum propagator are defined in terms of the total Hamiltonian and the zeroth order propagator. Then the corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The evolution of the primary part is governed by the corrected propagator yielding the exact quantum dynamics. The method has been tested on two model systems coupled to a harmonic bath: (i) an anharmonic (Morse) oscillator and (ii) a double-well potential. The simulations have been performed at zero temperature. The results have been compared to the exact quantum simulations using the surrogate Hamiltonian approach.

  20. Analytic continuation of quantum Monte Carlo data. Stochastic sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Ghanem, Khaldoon; Koch, Erik [Institute for Advanced Simulation, Forschungszentrum Juelich, 52425 Juelich (Germany)

    2016-07-01

    We apply Bayesian inference to the analytic continuation of quantum Monte Carlo (QMC) data from the imaginary axis to the real axis. Demanding a proper functional Bayesian formulation of any analytic continuation method leads naturally to the stochastic sampling method (StochS) as the Bayesian method with the simplest prior, while it excludes the maximum entropy method and Tikhonov regularization. We present a new efficient algorithm for performing StochS that reduces computational times by orders of magnitude in comparison to earlier StochS methods. We apply the new algorithm to a wide variety of typical test cases: spectral functions and susceptibilities from DMFT and lattice QMC calculations. Results show that StochS performs well and is able to resolve sharp features in the spectrum.

  1. The method of boson expansions in quantum theory

    International Nuclear Information System (INIS)

    Garbaczewski, P.

    1977-06-01

    A review is presented of boson expansion methods applied in quantum theory, e.g. expansions of spin, bifermion and fermion operators in cases of finite and infinite number of degrees of freedom. The basic purpose of the paper is to formulate the most general criterion allowing one to obtain the so-called finite spin approximation of any given Bose field theory and the class of fermion theories associated with it. On the other hand, we also need to be able to reconstruct the primary Bose field theory, when any finite spin or Fermi systems are given

  2. Foundations of quantum chromodynamics: Perturbative methods in gauge theories

    International Nuclear Information System (INIS)

    Muta, T.

    1986-01-01

    This volume develops the techniques of perturbative QCD in great detail starting with field theory. Aside from extensive treatments of the renormalization group technique, the operator product expansion formalism and their applications to short-distance reactions, this book provides a comprehensive introduction to gauge field theories. Examples and exercises are provided to amplify the discussions on important topics. Contents: Introduction; Elements of Quantum Chromodynamics; The Renormalization Group Method; Asymptotic Freedom; Operator Product Expansion Formalism; Applications; Renormalization Scheme Dependence; Factorization Theorem; Further Applications; Power Corrections; Infrared Problem. Power Correlations; Infrared Problem

  3. The variational method in quantum mechanics: an elementary introduction

    Science.gov (United States)

    Borghi, Riccardo

    2018-05-01

    Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.

  4. Computational Quantum Mechanics for Materials Engineers The EMTO Method and Applications

    CERN Document Server

    Vitos, L

    2007-01-01

    Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level th

  5. Pleiotropic roles of Clostridium difficile sin locus

    Science.gov (United States)

    Ou, Junjun; Dupuy, Bruno

    2018-01-01

    Clostridium difficile is the primary cause of nosocomial diarrhea and pseudomembranous colitis. It produces dormant spores, which serve as an infectious vehicle responsible for transmission of the disease and persistence of the organism in the environment. In Bacillus subtilis, the sin locus coding SinR (113 aa) and SinI (57 aa) is responsible for sporulation inhibition. In B. subtilis, SinR mainly acts as a repressor of its target genes to control sporulation, biofilm formation, and autolysis. SinI is an inhibitor of SinR, so their interaction determines whether SinR can inhibit its target gene expression. The C. difficile genome carries two sinR homologs in the operon that we named sinR and sinR’, coding for SinR (112 aa) and SinR’ (105 aa), respectively. In this study, we constructed and characterized sin locus mutants in two different C. difficile strains R20291 and JIR8094, to decipher the locus’s role in C. difficile physiology. Transcriptome analysis of the sinRR’ mutants revealed their pleiotropic roles in controlling several pathways including sporulation, toxin production, and motility in C. difficile. Through various genetic and biochemical experiments, we have shown that SinR can regulate transcription of key regulators in these pathways, which includes sigD, spo0A, and codY. We have found that SinR’ acts as an antagonist to SinR by blocking its repressor activity. Using a hamster model, we have also demonstrated that the sin locus is needed for successful C. difficile infection. This study reveals the sin locus as a central link that connects the gene regulatory networks of sporulation, toxin production, and motility; three key pathways that are important for C. difficile pathogenesis. PMID:29529083

  6. Evaluation of binding energies by using quantum mechanical methods

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia; Postolache, Carmen

    2002-01-01

    Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

  7. Diagrammatical methods within the path integral representation for quantum systems

    International Nuclear Information System (INIS)

    Alastuey, A

    2014-01-01

    The path integral representation has been successfully applied to the study of equilibrium properties of quantum systems for a long time. In particular, such a representation allowed Ginibre to prove the convergence of the low-fugacity expansions for systems with short-range interactions. First, I will show that the crucial trick underlying Ginibre's proof is the introduction of an equivalent classical system made with loops. Within the Feynman-Kac formula for the density matrix, such loops naturally emerge by collecting together the paths followed by particles exchanged in a given cyclic permutation. Two loops interact via an average of two- body genuine interactions between particles belonging to different loops, while the interactions between particles inside a given loop are accounted for in a loop fugacity. It turns out that the grand-partition function of the genuine quantum system exactly reduces to its classical counterpart for the gas of loops. The corresponding so-called magic formula can be combined with standard Mayer diagrammatics for the classical gas of loops. This provides low-density representations for the quantum correlations or thermodynamical functions, which are quite useful when collective effects must be taken into account properly. Indeed, resummations and or reorganizations of Mayer graphs can be performed by exploiting their remarkable topological and combinatorial properties, while statistical weights and bonds are purely c-numbers. The interest of that method will be illustrated through a brief description of its application to two long-standing problems, namely recombination in Coulomb systems and condensation in the interacting Bose gas.

  8. Random sampling of quantum states: a survey of methods and some issues regarding the Overparametrized Method

    International Nuclear Information System (INIS)

    Maziero, Jonas

    2015-01-01

    The numerical generation of random quantum states (RQS) is an important procedure for investigations in quantum information science. Here, we review some methods that may be used for performing that task. We start by presenting a simple procedure for generating random state vectors, for which the main tool is the random sampling of unbiased discrete probability distributions (DPD). Afterwards, the creation of random density matrices is addressed. In this context, we first present the standard method, which consists in using the spectral decomposition of a quantum state for getting RQS from random DPDs and random unitary matrices. In the sequence, the Bloch vector parametrization method is described. This approach, despite being useful in several instances, is not in general convenient for RQS generation. In the last part of the article, we regard the overparametrized method (OPM) and the related Ginibre and Bures techniques. The OPM can be used to create random positive semidefinite matrices with unit trace from randomly produced general complex matrices in a simple way that is friendly for numerical implementations. We consider a physically relevant issue related to the possible domains that may be used for the real and imaginary parts of the elements of such general complex matrices. Subsequently, a too fast concentration of measure in the quantum state space that appears in this parametrization is noticed. (author)

  9. Classical and quantum aspects of topological solitons (using numerical methods)

    International Nuclear Information System (INIS)

    Weidig, T.

    1999-08-01

    In Introduction, we review integrable and topological solitons. In Numerical Methods, we describe how to minimise functionals, time-integrate configurations and solve eigenvalue problems. We also present the Simulated Annealing scheme for minimisation in solitonic systems. In Classical Aspects, we analyse the effect of the potential term on the structure of minimal-energy solutions for any topological charge n. The simplest holomorphic baby Skyrme model has no known stable minimal-energy solution for n > 1. The one-vacuum baby Skyrme model possesses non-radially symmetric multi-skyrmions that look like 'skyrmion lattices' formed by skyrmions with n = 2. The two-vacua baby Skyrme model has radially symmetric multi-skyrmions. We implement Simulated Annealing and it works well for higher order terms. We find that the spatial part of the six-derivative term is zero. In Quantum Aspects, we find the first order quantum mass correction for the φ 4 kink using the semi-classical expansion. We derive a trace formula which gives the mass correction by using the eigenmodes and values of the soliton and vacuum perturbations. We show that the zero mode is the most important contribution. We compute the mass correction of φ 4 kink and Sine-Gordon numerically by solving the eigenvalue equations and substituting into the trace formula. (author)

  10. Non-unitary probabilistic quantum computing circuit and method

    Science.gov (United States)

    Williams, Colin P. (Inventor); Gingrich, Robert M. (Inventor)

    2009-01-01

    A quantum circuit performing quantum computation in a quantum computer. A chosen transformation of an initial n-qubit state is probabilistically obtained. The circuit comprises a unitary quantum operator obtained from a non-unitary quantum operator, operating on an n-qubit state and an ancilla state. When operation on the ancilla state provides a success condition, computation is stopped. When operation on the ancilla state provides a failure condition, computation is performed again on the ancilla state and the n-qubit state obtained in the previous computation, until a success condition is obtained.

  11. Applicability of transfer tensor method for open quantum system dynamics.

    Science.gov (United States)

    Gelzinis, Andrius; Rybakovas, Edvardas; Valkunas, Leonas

    2017-12-21

    Accurate simulations of open quantum system dynamics is a long standing issue in the field of chemical physics. Exact methods exist, but are costly, while perturbative methods are limited in their applicability. Recently a new black-box type method, called transfer tensor method (TTM), was proposed [J. Cerrillo and J. Cao, Phys. Rev. Lett. 112, 110401 (2014)]. It allows one to accurately simulate long time dynamics with a numerical cost of solving a time-convolution master equation, provided many initial system evolution trajectories are obtained from some exact method beforehand. The possible time-savings thus strongly depend on the ratio of total versus initial evolution lengths. In this work, we investigate the parameter regimes where an application of TTM would be most beneficial in terms of computational time. We identify several promising parameter regimes. Although some of them correspond to cases when perturbative theories could be expected to perform well, we find that the accuracy of such approaches depends on system parameters in a more complex way than it is commonly thought. We propose that the TTM should be applied whenever system evolution is expected to be long and accuracy of perturbative methods cannot be ensured or in cases when the system under consideration does not correspond to any single perturbative regime.

  12. High quantum yield ZnO quantum dots synthesizing via an ultrasonication microreactor method.

    Science.gov (United States)

    Yang, Weimin; Yang, Huafang; Ding, Wenhao; Zhang, Bing; Zhang, Le; Wang, Lixi; Yu, Mingxun; Zhang, Qitu

    2016-11-01

    Green emission ZnO quantum dots were synthesized by an ultrasonic microreactor. Ultrasonic radiation brought bubbles through ultrasonic cavitation. These bubbles built microreactor inside the microreactor. The photoluminescence properties of ZnO quantum dots synthesized with different flow rate, ultrasonic power and temperature were discussed. Flow rate, ultrasonic power and temperature would influence the type and quantity of defects in ZnO quantum dots. The sizes of ZnO quantum dots would be controlled by those conditions as well. Flow rate affected the reaction time. With the increasing of flow rate, the sizes of ZnO quantum dots decreased and the quantum yields first increased then decreased. Ultrasonic power changed the ultrasonic cavitation intensity, which affected the reaction energy and the separation of the solution. With the increasing of ultrasonic power, sizes of ZnO quantum dots first decreased then increased, while the quantum yields kept increasing. The effect of ultrasonic temperature on the photoluminescence properties of ZnO quantum dots was influenced by the flow rate. Different flow rate related to opposite changing trend. Moreover, the quantum yields of ZnO QDs synthesized by ultrasonic microreactor could reach 64.7%, which is higher than those synthesized only under ultrasonic radiation or only by microreactor. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Method for solving quantum field theory in the Heisenberg picture

    International Nuclear Information System (INIS)

    Nakanishi, Noboru

    2004-01-01

    This paper is a review of the method for solving quantum field theory in the Heisenberg picture, developed by Abe and Nakanishi since 1991. Starting from field equations and canonical (anti) commutation relations, one sets up a (q-number) Cauchy problem for the totality of d-dimensional (anti) commutators between the fundamental fields, where d is the number of spacetime dimensions. Solving this Cauchy problem, one obtains the operator solution of the theory. Then one calculates all multiple commutators. A representation of the operator solution is obtained by constructing the set of all Wightman functions for the fundamental fields; the truncated Wightman functions are constructed so as to be consistent with all vacuum expectation values of the multiple commutators mentioned above and with the energy-positivity condition. By applying the method described above, exact solutions to various 2-dimensional gauge-theory and quantum-gravity models are found explicitly. The validity of these solutions is confirmed by comparing them with the conventional perturbation-theoretical results. However, a new anomalous feature, called the ''field-equation anomaly'', is often found to appear, and its perturbation-theoretical counterpart, unnoticed previously, is discussed. The conventional notion of an anomaly with respect to symmetry is reconsidered on the basis of the field-equation anomaly, and the derivation of the critical dimension in the BRS-formulated bosonic string theory is criticized. The method outlined above is applied to more realistic theories by expanding everything in powers of the relevant parameter, but this expansion is not equivalent to the conventional perturbative expansion. The new expansion is BRS-invariant at each order, in contrast to that in the conventional perturbation theory. Higher-order calculations are generally extremely laborious to perform explicitly. (author)

  14. An Improved Filtering Method for Quantum Color Image in Frequency Domain

    Science.gov (United States)

    Li, Panchi; Xiao, Hong

    2018-01-01

    In this paper we investigate the use of quantum Fourier transform (QFT) in the field of image processing. We consider QFT-based color image filtering operations and their applications in image smoothing, sharpening, and selective filtering using quantum frequency domain filters. The underlying principle used for constructing the proposed quantum filters is to use the principle of the quantum Oracle to implement the filter function. Compared with the existing methods, our method is not only suitable for color images, but also can flexibly design the notch filters. We provide the quantum circuit that implements the filtering task and present the results of several simulation experiments on color images. The major advantages of the quantum frequency filtering lies in the exploitation of the efficient implementation of the quantum Fourier transform.

  15. Study of CdTe quantum dots grown using a two-step annealing method

    Science.gov (United States)

    Sharma, Kriti; Pandey, Praveen K.; Nagpal, Swati; Bhatnagar, P. K.; Mathur, P. C.

    2006-02-01

    High size dispersion, large average radius of quantum dot and low-volume ratio has been a major hurdle in the development of quantum dot based devices. In the present paper, we have grown CdTe quantum dots in a borosilicate glass matrix using a two-step annealing method. Results of optical characterization and the theoretical model of absorption spectra have shown that quantum dots grown using two-step annealing have lower average radius, lesser size dispersion, higher volume ratio and higher decrease in bulk free energy as compared to quantum dots grown conventionally.

  16. Development and Validation of the Single Item Narcissism Scale (SINS)

    Science.gov (United States)

    Konrath, Sara; Meier, Brian P.; Bushman, Brad J.

    2014-01-01

    Main Objectives The narcissistic personality is characterized by grandiosity, entitlement, and low empathy. This paper describes the development and validation of the Single Item Narcissism Scale (SINS). Although the use of longer instruments is superior in most circumstances, we recommend the SINS in some circumstances (e.g. under serious time constraints, online studies). Methods In 11 independent studies (total N = 2,250), we demonstrate the SINS' psychometric properties. Results The SINS is significantly correlated with longer narcissism scales, but uncorrelated with self-esteem. It also has high test-retest reliability. We validate the SINS in a variety of samples (e.g., undergraduates, nationally representative adults), intrapersonal correlates (e.g., positive affect, depression), and interpersonal correlates (e.g., aggression, relationship quality, prosocial behavior). The SINS taps into the more fragile and less desirable components of narcissism. Significance The SINS can be a useful tool for researchers, especially when it is important to measure narcissism with constraints preventing the use of longer measures. PMID:25093508

  17. Development and validation of the Single Item Narcissism Scale (SINS.

    Directory of Open Access Journals (Sweden)

    Sara Konrath

    Full Text Available MAIN OBJECTIVES: The narcissistic personality is characterized by grandiosity, entitlement, and low empathy. This paper describes the development and validation of the Single Item Narcissism Scale (SINS. Although the use of longer instruments is superior in most circumstances, we recommend the SINS in some circumstances (e.g. under serious time constraints, online studies. METHODS: In 11 independent studies (total N = 2,250, we demonstrate the SINS' psychometric properties. RESULTS: The SINS is significantly correlated with longer narcissism scales, but uncorrelated with self-esteem. It also has high test-retest reliability. We validate the SINS in a variety of samples (e.g., undergraduates, nationally representative adults, intrapersonal correlates (e.g., positive affect, depression, and interpersonal correlates (e.g., aggression, relationship quality, prosocial behavior. The SINS taps into the more fragile and less desirable components of narcissism. SIGNIFICANCE: The SINS can be a useful tool for researchers, especially when it is important to measure narcissism with constraints preventing the use of longer measures.

  18. An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.

    Science.gov (United States)

    Ding, Kun; Chan, C T

    2018-02-28

    Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.

  19. Numerical perturbative methods in the quantum theory of physical systems

    International Nuclear Information System (INIS)

    Adam, G.

    1980-01-01

    During the last two decades, development of digital electronic computers has led to the deployment of new, distinct methods in theoretical physics. These methods, based on the advances of modern numerical analysis as well as on specific equations describing physical processes, enabled to perform precise calculations of high complexity which have completed and sometimes changed our image of many physical phenomena. Our efforts have concentrated on the development of numerical methods with such intrinsic performances as to allow a successful approach of some Key issues in present theoretical physics on smaller computation systems. The basic principle of such methods is to translate, in numerical analysis language, the theory of perturbations which is suited to numerical rather than to analytical computation. This idea has been illustrated by working out two problems which arise from the time independent Schroedinger equation in the non-relativistic approximation, within both quantum systems with a small number of particles and systems with a large number of particles, respectively. In the first case, we are led to the numerical solution of some quadratic ordinary differential equations (first section of the thesis) and in the second case, to the solution of some secular equations in the Brillouin area (second section). (author)

  20. 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.

  1. A Synthetic Approach to the Transfer Matrix Method in Classical and Quantum Physics

    Science.gov (United States)

    Pujol, O.; Perez, J. P.

    2007-01-01

    The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching…

  2. Proposal of Realization Restricted Quantum Game with Linear Optic Method

    International Nuclear Information System (INIS)

    Zhao Haijun; Fang Ximing

    2006-01-01

    We present a quantum game with the restricted strategic space and its realization with linear optical system, which can be played by two players who are separated remotely. This game can also be realized on any other quantum computers. We find that the constraint brings some interesting properties that are useful for making game models.

  3. High performance computing and quantum trajectory method in CPU and GPU systems

    International Nuclear Information System (INIS)

    Wiśniewska, Joanna; Sawerwain, Marek; Leoński, Wiesław

    2015-01-01

    Nowadays, a dynamic progress in computational techniques allows for development of various methods, which offer significant speed-up of computations, especially those related to the problems of quantum optics and quantum computing. In this work, we propose computational solutions which re-implement the quantum trajectory method (QTM) algorithm in modern parallel computation environments in which multi-core CPUs and modern many-core GPUs can be used. In consequence, new computational routines are developed in more effective way than those applied in other commonly used packages, such as Quantum Optics Toolbox (QOT) for Matlab or QuTIP for Python

  4. Classical-processing and quantum-processing signal separation methods for qubit uncoupling

    Science.gov (United States)

    Deville, Yannick; Deville, Alain

    2012-12-01

    The Blind Source Separation problem consists in estimating a set of unknown source signals from their measured combinations. It was only investigated in a non-quantum framework up to now. We propose its first quantum extensions. We thus introduce the Quantum Source Separation field, investigating both its blind and non-blind configurations. More precisely, we show how to retrieve individual quantum bits (qubits) only from the global state resulting from their undesired coupling. We consider cylindrical-symmetry Heisenberg coupling, which e.g. occurs when two electron spins interact through exchange. We first propose several qubit uncoupling methods which typically measure repeatedly the coupled quantum states resulting from individual qubits preparations, and which then statistically process the classical data provided by these measurements. Numerical tests prove the effectiveness of these methods. We then derive a combination of quantum gates for performing qubit uncoupling, thus avoiding repeated qubit preparations and irreversible measurements.

  5. Mathematical methods in physics distributions, Hilbert space operators, variational methods, and applications in quantum physics

    CERN Document Server

    Blanchard, Philippe

    2015-01-01

    The second edition of this textbook presents the basic mathematical knowledge and skills that are needed for courses on modern theoretical physics, such as those on quantum mechanics, classical and quantum field theory, and related areas.  The authors stress that learning mathematical physics is not a passive process and include numerous detailed proofs, examples, and over 200 exercises, as well as hints linking mathematical concepts and results to the relevant physical concepts and theories.  All of the material from the first edition has been updated, and five new chapters have been added on such topics as distributions, Hilbert space operators, and variational methods.   The text is divided into three main parts. Part I is a brief introduction to distribution theory, in which elements from the theories of ultradistributions and hyperfunctions are considered in addition to some deeper results for Schwartz distributions, thus providing a comprehensive introduction to the theory of generalized functions. P...

  6. Applications of the infinite momentum method to quantum electrodynamics and bound state problem

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    1973-01-01

    It is shown that the infinite momentum method is a valid and useful calculational alternative to standard perturbation theory methods. The most exciting future applications may be in bound state problems in quantum electrodynamics

  7. New method for control over exciton states in quantum wells

    International Nuclear Information System (INIS)

    Maslov, A Yu; Proshina, O V

    2010-01-01

    The theoretical study of the exciton states in the quantum well is performed with regard to the distinctions of the dielectric properties of quantum well and barrier materials. The strong exciton-phonon interaction is shown to be possible in materials with high ionicity. This leads to the essential modification of the exciton states. The relationship between the exciton binding energy, along with oscillator strength and the barrier material dielectric properties is found. This suggests the feasibility of the exciton spectrum parameter control by the choice of the barrier material. It is shown that such exciton spectrum engineering also is possible in the quantum wells based on the materials with low ionicity. The reason is the dielectric confinement effect in the quantum wells.

  8. Quantum image pseudocolor coding based on the density-stratified method

    Science.gov (United States)

    Jiang, Nan; Wu, Wenya; Wang, Luo; Zhao, Na

    2015-05-01

    Pseudocolor processing is a branch of image enhancement. It dyes grayscale images to color images to make the images more beautiful or to highlight some parts on the images. This paper proposes a quantum image pseudocolor coding scheme based on the density-stratified method which defines a colormap and changes the density value from gray to color parallel according to the colormap. Firstly, two data structures: quantum image GQIR and quantum colormap QCR are reviewed or proposed. Then, the quantum density-stratified algorithm is presented. Based on them, the quantum realization in the form of circuits is given. The main advantages of the quantum version for pseudocolor processing over the classical approach are that it needs less memory and can speed up the computation. Two kinds of examples help us to describe the scheme further. Finally, the future work are analyzed.

  9. Analytic methods for field induced tunneling in quantum wells

    Indian Academy of Sciences (India)

    Analytic methods for field induced tunneling in quantum wells with arbitrary potential profiles ... Electric field induced tunneling is studied in three different types of quantum wells by solving time-independent effective mass ... Current Issue : Vol.

  10. Scholar-activating teaching materials for quantum physics. Pt. 2. Basic facts of quantum physics and heuristic methods

    International Nuclear Information System (INIS)

    Huebel, Horst

    2010-01-01

    Traditionally in the center of interest on quantum physics referring to schools the question lies, whether electrons and photons are now particles or waves, a question, which is often characterized by the phrase ''wave-particle dualism'', which notoriously not exists in its original meaning. Against that by the author - basing on important preparatory works of Kueblbeck and Mueller - a new concept for the treatment of quantum physics for the school was proposed, which puts ''basic facts'' in the foreground, comparable with the Kueblbeck-Mueller ''characteristic features''. The ''basic facts'' are similar to axioms of quantum physics, by means of which a large number of experiments and phenomena can be ''explained'' at least qualitatively - in a heuristic way -. Instead of the so-called ''wave-particle dualism'' here uncertainty and complementarity are put in the foreground. The new concept is in the Internet under http://www.forphys.de extensively presented with many further materials. In the partial volumes of this publication manifold and carefully elaborated teaching materials are presented, by means of which scholars can get themselves the partial set of quantum physics referring to schools by different methods like learn at stations, short referates, Internet research, group puzzle, the query-sheet or the card-index method etc. In the present 2. part materials for the ''basic facts'' of quantum physics are prepared, by which also modern experiments can be interpreted. Here deals it with the getting of knowledge and application of the ''basic Facts''. This pursues also by real scholar experiments, simulations and analogy tests. The scholars obtain so more simply than generally a deeper insight in quantum physics.

  11. Functional methods underlying classical mechanics, relativity and quantum theory

    International Nuclear Information System (INIS)

    Kryukov, A

    2013-01-01

    The paper investigates the physical content of a recently proposed mathematical framework that unifies the standard formalisms of classical mechanics, relativity and quantum theory. In the framework states of a classical particle are identified with Dirac delta functions. The classical space is ''made'' of these functions and becomes a submanifold in a Hilbert space of states of the particle. The resulting embedding of the classical space into the space of states is highly non-trivial and accounts for numerous deep relations between classical and quantum physics and relativity. One of the most striking results is the proof that the normal probability distribution of position of a macroscopic particle (equivalently, position of the corresponding delta state within the classical space submanifold) yields the Born rule for transitions between arbitrary quantum states.

  12. Introduction to functional and path integral methods in quantum field theory

    International Nuclear Information System (INIS)

    Strathdee, J.

    1991-11-01

    The following aspects concerning the use of functional and path integral methods in quantum field theory are discussed: generating functionals and the effective action, perturbation series, Yang-Mills theory and BRST symmetry. 10 refs, 3 figs

  13. Method of evaluation of structural (screen) and quantum graininess of X-ray pictures

    Energy Technology Data Exchange (ETDEWEB)

    Gurvich, A M; Shamanov, A A; Erofeeva, N D [Nauchno-Issledovatel' skij Inst. Rentgenologii i Radiologii, Moscow (USSR)

    1979-03-01

    Proposed is a method for quantitative determination of graininess of X-ray pictures (gamma-ray images), the graininess being conditioned by the structure of amplifying screens and quantum fluctuations. The method is based on the determination of threshold brightness at which the picture graininess becomes obvious. It is shown that at low effective quantum energy (Esub(eff.) <= 50 keV) the graininess observed is for the most part structural (screen). Its growth is connected with quantum fluctuations when increasing Esub(eff.) up to 150 keV and using screens with high output values of X-ray luminescence and the coefficient of spectral accordance to the film.

  14. Quantum mechanical simulation methods for studying biological systems

    International Nuclear Information System (INIS)

    Bicout, D.; Field, M.

    1996-01-01

    Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)

  15. A semiclassical method in the theory of light scattering by semiconductor quantum dots

    International Nuclear Information System (INIS)

    Lang, I. G.; Korovin, L. I.; Pavlov, S. T.

    2008-01-01

    A semiclassical method is proposed for the theoretical description of elastic light scattering by arbitrary semiconductor quantum dots under conditions of size quantization. This method involves retarded potentials and allows one to dispense with boundary conditions for electric and magnetic fields. Exact results for the Umov-Poynting vector at large distances from quantum dots in the case of monochromatic and pulsed irradiation and formulas for differential scattering cross sections are obtained

  16. Stochastic methods for the fermion determinant in lattice quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Finkenrath, Jacob Friedrich

    2015-02-17

    In this thesis, algorithms in lattice quantum chromodynamics are presented by developing and using stochastic methods for fermion determinant ratios. For that an integral representation is proved which can be used also for non hermitian matrices. The stochastic estimation or the Monte Carlo integration of this integral representation introduces stochastic fluctuations which are controlled by using Domain Decomposition of the Dirac operator and introducing interpolation techniques. Determinant ratios of the lattice fermion operator, here the Wilson Dirac operator, are needed for corrections of the Boltzmann weight. These corrections have interesting applications e.g. in the mass by using mass reweighting. It will be shown that mass reweighting can be used e.g. to improve extrapolation in the light quark mass towards the chiral or physical point or to introduce an isospin breaking by splitting up the mass of the light quark. Furthermore the extraction of the light quark masses will be shown by using dynamical 2 flavor CLS ensembles. Stochastic estimation of determinant ratios can be used in Monte Carlo algorithms, e.g. in the Partial Stochastic Multi Step algorithm which can sample two mass-degenerate quarks. The idea is to propose a new configuration weighted by the pure gauge weight and including afterwards the fermion weight by using Metropolis accept-reject steps. It is shown by using an adequate interpolation with relative gauge fixing and a hierarchical filter structure that it is possible to simulate moderate lattices up to (2.1 fm){sup 4}. Furthermore the iteration of the pure gauge update can be increased which can decouple long autocorrelation times from the weighting with the fermions. Moreover a novel Hybrid Monte Carlo algorithm based on Domain Decomposition and combined with mass reweighting is presented. By using Domain Decomposition it is possible to split up the mass term in the Schur complement and the block operators. By introducing a higher mass

  17. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    International Nuclear Information System (INIS)

    Da Silva, Robson; Hoff, Diego A; Rego, Luis G C

    2015-01-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron–nuclei interaction on the mechanisms for photo-induced electron–hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures. (paper)

  18. New methods for the measurement and alteration of quantum states

    International Nuclear Information System (INIS)

    Steuernagel, O.

    1996-01-01

    Themes of this thesis are the mathematical representation, measurement-technical reconstruction, and preparation of quantum states as well as their alteration by measurement. The main topics of the considerations are quantum-mechanical system states, the complet description of which pursues by means of density operators. The first chapter presents a general mathematical scheme for the representaion of density operators by means of projection operators. The second chapter explains a scheme for the syntehsis of Fock states by means of a linear mixer. The third chapter answers the question, whether spontaneous emitted light, which is emitted by an atom with large spatial extension, can show self-interferences and lets conclude on thee coherent structure of the c.m. wave function of the emitting atom. The last chapter reconstructs measurement results on the coherence loss of atoms in an atomic-beam experiment by spontaneous emission in the language of the density-operator formalism

  19. Method of making an improved superconducting quantum interference device

    International Nuclear Information System (INIS)

    Wu, C.T.; Falco, C.M.; Kampwirth, R.T.

    1977-01-01

    An improved superconducting quantum interference device is made by sputtering a thin film of an alloy of three parts niobium to one part tin in a pattern comprising a closed loop with a narrow region, depositing a thin film of a radiation shield such as copper over the niobium-tin, scribing a narrow line in the copper over the narrow region, exposing the structure at the scribed line to radiation and removing the deposited copper

  20. Non-local currents in 2D QFT: an alternative To - the quantum inverse scattering method

    International Nuclear Information System (INIS)

    Bernard, D.; Leclair, A.; Cornell Univ., Ithaca, NY

    1990-01-01

    The formalism based on non-local charges that we propose provides an alternative to the quantum inverse scattering method for solving integrable quantum field theories in 2D. The content of the paper is: 1. Introduction: historical background. 2. The NLC approach to 2D QFT: a summary. 3 Exchange algebras and on-shell conservation laws: why non-local charges are useful. 4. The lattice construction: the geometrical origin of non-local conserved currents. 5. The continuum construction: how to deal with non-local conserved currents. 6. Examples: Yangian and quantum group currents. 7 Conclusions: open problems. 22 refs., 4 figs

  1. Estudio del álbum sin palabras

    OpenAIRE

    Bosch Andreu, Emma

    2015-01-01

    [spa] Estudio del Álbum Sin Palabras tiene como objetivo principal definir, analizar y categorizar los álbumes sin palabras destinados principalmente al público infantil y juvenil dando a conocer sus características, peculiariades y diversidad tipológica, para facilitar las tareas de análisis y de mediación de investigadores, educadores, bibliotecarios y cualquier persona interesada en los libros con imágenes. En el capítulo titulado «Un nuevo mapa para los Libros Sin Palabras» situamos e...

  2. Comparison of Methods for Computing the Exchange Energy of quantum helium and hydrogen

    International Nuclear Information System (INIS)

    Cayao, J. L. C. D.

    2009-01-01

    I investigate approach methods to find the exchange energy for quantum helium and hydrogen. I focus on Heitler-London, Hund-Mullikan, Molecular Orbital and variational approach methods. I use Fock-Darwin states centered at the potential minima as the single electron wavefunctions. Using these we build Slater determinants as the basis for the two electron problem. I do a comparison of methods for two electron double dot (quantum hydrogen) and for two electron single dot (quantum helium) in zero and finite magnetic field. I show that the variational, Hund-Mullikan and Heitler-London methods are in agreement with the exact solutions. Also I show that the exchange energy calculation by Heitler-London (HL) method is an excellent approximation for large inter dot distances and for single dot in magnetic field is an excellent approximation the Variational method. (author)

  3. Method and apparatus for quantum information processing using entangled neutral-atom qubits

    Science.gov (United States)

    Jau, Yuan Yu; Biedermann, Grant; Deutsch, Ivan

    2018-04-03

    A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

  4. Investigation by perturbative and analytical method of electronic properties of square quantum well under electric field

    Directory of Open Access Journals (Sweden)

    Mustafa Kemal BAHAR

    2010-06-01

    Full Text Available In this study, the effects of applied electric field on the isolated square quantum well was investigated by analytic and perturbative method. The energy eigen values and wave functions in quantum well were found by perturbative method. Later, the electric field effects were investigated by analytic method, the results of perturbative and analytic method were compared. As well as both of results fit with each other, it was observed that externally applied electric field changed importantly electronic properties of the system.

  5. 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

  6. Method for discovering relationships in data by dynamic quantum clustering

    Science.gov (United States)

    Weinstein, Marvin; Horn, David

    2014-10-28

    Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

  7. Determination of the transmission coefficients for quantum structures using FDTD method.

    Science.gov (United States)

    Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

    2011-12-01

    The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.

  8. Unscented Kalman filter for SINS alignment

    Institute of Scientific and Technical Information of China (English)

    Zhou Zhanxin; Gao Yanan; Chen Jiabin

    2007-01-01

    In order to improve the filter accuracy for the nonlinear error model of strapdown inertial navigation system (SINS) alignment, Unscented Kalman Filter (UKF) is presented for simulation with stationary base and moving base of SINS alignment.Simulation results show the superior performance of this approach when compared with classical suboptimal techniques such as extended Kalman filter in cases of large initial misalignment.The UKF has good performance in case of small initial misalignment.

  9. Chemical Reactivity as Described by Quantum Chemical Methods

    Directory of Open Access Journals (Sweden)

    F. De Proft

    2002-04-01

    Full Text Available Abstract: Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in. Examples are given on the evolution of the structure-property-wave function triangle which can be considered as the central paradigm of molecular quantum chemistry to (for many purposes a structure-property-density triangle. Both kinetic as well as thermodynamic aspects can be included when further linking reactivity to the property vertex. In the field of organic chemistry, the ab initio calculation of functional group properties and their use in studies on acidity and basicity is discussed together with the use of DFT descriptors to study the kinetics of SN2 reactions and the regioselectivity in Diels Alder reactions. Similarity in reactivity is illustrated via a study on peptide isosteres. In the field of inorganic chemistry non empirical studies of adsorption of small molecules in zeolite cages are discussed providing Henry constants and separation constants, the latter in remarkable good agreement with experiments. Possible refinements in a conceptual DFT context are presented. Finally an example from biochemistry is discussed : the influence of point mutations on the catalytic activity of subtilisin.

  10. An efficient quantum mechanical method for radical pair recombination reactions.

    Science.gov (United States)

    Lewis, Alan M; Fay, Thomas P; Manolopoulos, David E

    2016-12-28

    The standard quantum mechanical expressions for the singlet and triplet survival probabilities and product yields of a radical pair recombination reaction involve a trace over the states in a combined electronic and nuclear spin Hilbert space. If this trace is evaluated deterministically, by performing a separate time-dependent wavepacket calculation for each initial state in the Hilbert space, the computational effort scales as O(Z 2 log⁡Z), where Z is the total number of nuclear spin states. Here we show that the trace can also be evaluated stochastically, by exploiting the properties of spin coherent states. This results in a computational effort of O(MZlog⁡Z), where M is the number of Monte Carlo samples needed for convergence. Example calculations on a strongly coupled radical pair with Z>10 6 show that the singlet yield can be converged to graphical accuracy using just M=200 samples, resulting in a speed up by a factor of >5000 over a standard deterministic calculation. We expect that this factor will greatly facilitate future quantum mechanical simulations of a wide variety of radical pairs of interest in chemistry and biology.

  11. Towards spectral geometric methods for Euclidean quantum gravity

    Science.gov (United States)

    Panine, Mikhail; Kempf, Achim

    2016-04-01

    The unification of general relativity with quantum theory will also require a coming together of the two quite different mathematical languages of general relativity and quantum theory, i.e., of differential geometry and functional analysis, respectively. Of particular interest in this regard is the field of spectral geometry, which studies to which extent the shape of a Riemannian manifold is describable in terms of the spectra of differential operators defined on the manifold. Spectral geometry is hard because it is highly nonlinear, but linearized spectral geometry, i.e., the task to determine small shape changes from small spectral changes, is much more tractable and may be iterated to approximate the full problem. Here, we generalize this approach, allowing, in particular, nonequal finite numbers of shape and spectral degrees of freedom. This allows us to study how well the shape degrees of freedom are encoded in the eigenvalues. We apply this strategy numerically to a class of planar domains and find that the reconstruction of small shape changes from small spectral changes is possible if enough eigenvalues are used. While isospectral nonisometric shapes are known to exist, we find evidence that generically shaped isospectral nonisometric shapes, if existing, are exceedingly rare.

  12. Research on Quantum Authentication Methods for the Secure Access Control Among Three Elements of Cloud Computing

    Science.gov (United States)

    Dong, Yumin; Xiao, Shufen; Ma, Hongyang; Chen, Libo

    2016-12-01

    Cloud computing and big data have become the developing engine of current information technology (IT) as a result of the rapid development of IT. However, security protection has become increasingly important for cloud computing and big data, and has become a problem that must be solved to develop cloud computing. The theft of identity authentication information remains a serious threat to the security of cloud computing. In this process, attackers intrude into cloud computing services through identity authentication information, thereby threatening the security of data from multiple perspectives. Therefore, this study proposes a model for cloud computing protection and management based on quantum authentication, introduces the principle of quantum authentication, and deduces the quantum authentication process. In theory, quantum authentication technology can be applied in cloud computing for security protection. This technology cannot be cloned; thus, it is more secure and reliable than classical methods.

  13. Methods for accurate calculations in high-energy quantum electrodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Ericsson, K. E. [Institute of Theoretical Physics, Uppsala (Sweden)

    1963-01-15

    In this paper ''quantum electrodynamics'' (QED) will be used in the sense of a closed theory of point-like photons and electrons. Muons could then easily be included. We make the usual assumption that the perturbation expansion of renormalized QED gives at least an asymptotic expression of the exact theory, i.e. that the sum over a few terms in the beginning of the perturbation series is a good approximation of the exact theory. We expect QED in this sense to break down at small distances, i. e. at large momentum transfers, because of structure effects resulting from other kinds of interaction, primarily the interactions of the electromagnetic field with the current of strongly interacting particles. This will first show up as vacuum polarization through mesons. On the other hand we have no reason to believe that the fundamental theory of electrodynamics, i.e. the theory of a massless vector field interacting with a.conserved current, will break down.

  14. Anharmonic effects in the quantum cluster equilibrium method

    Science.gov (United States)

    von Domaros, Michael; Perlt, Eva

    2017-03-01

    The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

  15. Determinantal and worldline quantum Monte Carlo methods for many-body systems

    International Nuclear Information System (INIS)

    Vekic, M.; White, S.R.

    1993-01-01

    We examine three different quantum Monte Carlo methods for studying systems of interacting particles. The determinantal quantum Monte Carlo method is compared to two different worldline simulations. The first worldline method consists of a simulation carried out in the real-space basis, while the second method is implemented using as basis the eigenstates of the Hamiltonian on blocks of the two-dimensional lattice. We look, in particular, at the Hubbard model on a 4x4 lattice with periodic boundary conditions. The block method is superior to the real-space method in terms of the computational cost of the simulation, but shows a much worse negative sign problem. For larger values of U and away from half-filling it is found that the real-space method can provide results at lower temperatures than the determinantal method. We show that the sign problem in the block method can be slightly improved by an appropriate choice of basis

  16. A localized in vivo detection method for lactate using zero quantum coherence techniques

    NARCIS (Netherlands)

    van Dijk, J. E.; Bosman, D. K.; Chamuleau, R. A.; Bovee, W. M.

    1991-01-01

    A method is described to selectively measure lactate in vivo using proton zero quantum coherence techniques. The signal from lipids is eliminated. A surface coil and additionally slice selective localization are used. The resulting spectra demonstrate the good performance of the method

  17. 2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

    Science.gov (United States)

    Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

    2000-01-01

    The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

  18. Prediction of the electron redundant SinNn fullerenes

    Science.gov (United States)

    Yang, Huihui; Song, Yan; Zhang, Yan; Chen, Hongshan

    2018-05-01

    The stabilities and electronic structures of SimAln-mNn and SinNn (n = 16, 20, m = 12 and n = 24, m = 16) fullerene-like cages have been investigated using density functional method B3LYP and the second-order perturbation theory MP2. The results show that the SimAln-mNn and SinNn fullerenes are more stable than the AlN counterparts. Comparing with the corresponding AlnNn cages, one silicon atom in each Si2N2 square protrudes and the excess electrons reside as lone pair electrons at the outside of the protrudent Si atoms. Analyses on the electronic structures suggest that the Sisbnd N bonds are covalent bonding with strong polarity. The ELF (electron localization function) shows large electron pair probability between Si and N atoms. The orbital interactions between Si and N are stronger than that between Al and N atoms; the overlap integral is 0.40 per Sisbnd N bond in SinNn and 0.34 per Alsbnd N bond in AlnNn. The AIM (atoms in molecule) charges on the Al atoms in AlnNn and SimAln-mNn are 2.37 and 2.40. The charges on the in-plane and protrudent Si atoms are about 2.88 and 1.50 respectively. Considering the large local dipole moments around the protrudent Si atoms, the electrostatic interactions are also favorable to the SiN cages.

  19. Sin Stocks in Self Managed Superannuation Funds

    Directory of Open Access Journals (Sweden)

    Peter J. Phillips

    2011-06-01

    Full Text Available Ethical or responsible investing has attracted much attention over the last decade. Financial planners can nowadvise clients on a broad range of ethical investment products and some financial planning firms have this astheir sole activity. Interestingly, the alter ego of ethical investing, sin or vice investing, has attracted far lessattention. Recent research shows that ‘sinful’ investments can generate very strong returns and shouldcertainly not be avoided by investors without a full evaluation of the consequences of excluding theseinvestments from the portfolio. This paper extends these findings into the field of self managedsuperannuation funds operating within an Australian context. The prevalence of sinful investments within asample of SMSFs and the returns that may be generated by a portfolio consisting of sinful Australian equitiesis examined. Analysis reveals that the SMSF investors within the sample do not include very many sin stocksin their portfolios. However, it does not appear as though SMSF trustees are missing an important investmentopportunity because the analysis reveals that an equally-weighted portfolio of all vice or sin shares is unlikelyto generate superior returns.

  20. Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Thomas C.

    2010-12-16

    In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

  1. Classical Wigner method with an effective quantum force: application to reaction rates.

    Science.gov (United States)

    Poulsen, Jens Aage; Li, Huaqing; Nyman, Gunnar

    2009-07-14

    We construct an effective "quantum force" to be used in the classical molecular dynamics part of the classical Wigner method when determining correlation functions. The quantum force is obtained by estimating the most important short time separation of the Feynman paths that enter into the expression for the correlation function. The evaluation of the force is then as easy as classical potential energy evaluations. The ideas are tested on three reaction rate problems. The resulting transmission coefficients are in much better agreement with accurate results than transmission coefficients from the ordinary classical Wigner method.

  2. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

    Science.gov (United States)

    Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

    2016-03-14

    Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.

  3. Method of trial distribution function for quantum turbulence

    International Nuclear Information System (INIS)

    Nemirovskii, Sergey K.

    2012-01-01

    Studying quantum turbulence the necessity of calculation the various characteristics of the vortex tangle (VT) appears. Some of 'crude' quantities can be expressed directly via the total length of vortex lines (per unit of volume) or the vortex line density L(t) and the structure parameters of the VT. Other more 'subtle' quantities require knowledge of the vortex line configurations {s(xi,t) }. Usually, the corresponding calculations are carried out with the use of more or less truthful speculations concerning arrangement of the VT. In this paper we review other way to solution of this problem. It is based on the trial distribution functional (TDF) in space of vortex loop configurations. The TDF is constructed on the basis of well established properties of the vortex tangle. It is designed to calculate various averages taken over stochastic vortex loop configurations. In this paper we also review several applications of the use this model to calculate some important characteristics of the vortex tangle. In particular we discussed the average superfluid mass current J induced by vortices and its dynamics. We also describe the diffusion-like processes in the nonuniform vortex tangle and propagation of turbulent fronts.

  4. Projection and nested force-gradient methods for quantum field theories

    Energy Technology Data Exchange (ETDEWEB)

    Shcherbakov, Dmitry

    2017-07-26

    For the Hybrid Monte Carlo algorithm (HMC), often used to study the fundamental quantum field theory of quarks and gluons, quantum chromodynamics (QCD), on the lattice, one is interested in efficient numerical time integration schemes which preserve geometric properties of the flow and are optimal in terms of computational costs per trajectory for a given acceptance rate. High order numerical methods allow the use of larger step sizes, but demand a larger computational effort per step; low order schemes do not require such large computational costs per step, but need more steps per trajectory. So there is a need to balance these opposing effects. In this work we introduce novel geometric numerical time integrators, namely, projection and nested force-gradient methods in order to improve the efficiency of the HMC algorithm in application to the problems of quantum field theories.

  5. Perturbative method for the derivation of quantum kinetic theory based on closed-time-path formalism

    International Nuclear Information System (INIS)

    Koide, Jun

    2002-01-01

    Within the closed-time-path formalism, a perturbative method is presented, which reduces the microscopic field theory to the quantum kinetic theory. In order to make this reduction, the expectation value of a physical quantity must be calculated under the condition that the Wigner distribution function is fixed, because it is the independent dynamical variable in the quantum kinetic theory. It is shown that when a nonequilibrium Green function in the form of the generalized Kadanoff-Baym ansatz is utilized, this condition appears as a cancellation of a certain part of contributions in the diagrammatic expression of the expectation value. Together with the quantum kinetic equation, which can be derived in the closed-time-path formalism, this method provides a basis for the kinetic-theoretical description

  6. Quantum Monte Carlo diagonalization method as a variational calculation

    International Nuclear Information System (INIS)

    Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.

    1997-01-01

    A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)

  7. Green's functions in quantum chemistry - I. The Σ perturbation method

    International Nuclear Information System (INIS)

    Sebastian, K.L.

    1978-01-01

    As an improvement over the Hartree-Fock approximation, a Green's Function method - the Σ perturbation method - is investigated for molecular calculations. The method is applied to the hydrogen molecule and to the π-electron system of ethylene under PPP approximation. It is found that when the algebraic approximation is used, the energy obtained is better than that of the HF approach, but is not as good as that of the configuration-interaction method. The main advantage of this procedure is that it is devoid of the most serious defect of HF method, viz. incorrect dissociation limits. (K.B.)

  8. Assessment of proposed electromagnetic quantum vacuum energy extraction methods

    OpenAIRE

    Moddel, Garret

    2009-01-01

    In research articles and patents several methods have been proposed for the extraction of zero-point energy from the vacuum. None has been reliably demonstrated, but the proposals remain largely unchallenged. In this paper the feasibility of these methods is assessed in terms of underlying thermodynamics principles of equilibrium, detailed balance, and conservation laws. The methods are separated into three classes: nonlinear processing of the zero-point field, mechanical extraction using Cas...

  9. Teaching Basic Quantum Mechanics in Secondary School Using Concepts of Feynman Path Integrals Method

    Science.gov (United States)

    Fanaro, Maria de los Angeles; Otero, Maria Rita; Arlego, Marcelo

    2012-01-01

    This paper discusses the teaching of basic quantum mechanics in high school. Rather than following the usual formalism, our approach is based on Feynman's path integral method. Our presentation makes use of simulation software and avoids sophisticated mathematical formalism. (Contains 3 figures.)

  10. A novel method of including Landau level mixing in numerical studies of the quantum Hall effect

    International Nuclear Information System (INIS)

    Wooten, Rachel; Quinn, John; Macek, Joseph

    2013-01-01

    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

  11. Application of the perturbation series expansion quantum Monte Carlo method to multiorbital systems having Hund's coupling

    International Nuclear Information System (INIS)

    Sakai, Shiro; Arita, Ryotaro; Aoki, Hideo

    2006-01-01

    We propose a new quantum Monte Carlo method especially intended to couple with the dynamical mean-field theory. The algorithm is not only much more efficient than the conventional Hirsch-Fye algorithm, but is applicable to multiorbital systems having an SU(2)-symmetric Hund's coupling as well

  12. Original antigenic sin responses to influenza viruses.

    Science.gov (United States)

    Kim, Jin Hyang; Skountzou, Ioanna; Compans, Richard; Jacob, Joshy

    2009-09-01

    Most immune responses follow Burnet's rule in that Ag recruits specific lymphocytes from a large repertoire and induces them to proliferate and differentiate into effector cells. However, the phenomenon of "original antigenic sin" stands out as a paradox to Burnet's rule of B cell engagement. Humans, upon infection with a novel influenza strain, produce Abs against older viral strains at the expense of responses to novel, protective antigenic determinants. This exacerbates the severity of the current infection. This blind spot of the immune system and the redirection of responses to the "original Ag" rather than to novel epitopes were described fifty years ago. Recent reports have questioned the existence of this phenomenon. Hence, we revisited this issue to determine the extent to which original antigenic sin is induced by variant influenza viruses. Using two related strains of influenza A virus, we show that original antigenic sin leads to a significant decrease in development of protective immunity and recall responses to the second virus. In addition, we show that sequential infection of mice with two live influenza virus strains leads to almost exclusive Ab responses to the first viral strain, suggesting that original antigenic sin could be a potential strategy by which variant influenza viruses subvert the immune system.

  13. Original Sin and T. E. Hulme's Aesthetics

    Science.gov (United States)

    Kishler, Thomas C.

    1976-01-01

    T. E. Hulme, a vigorous opponent of romanticism in art, poetry, and philosophy, insisted that the underlying flaw of the romantic view was its rejection of the dogma of Original Sin and the fall of man. His views are explored for the significant bearing they have on the development of aesthetic insight and indirectly on value and outlook.…

  14. Evaluation of quantum-chemical methods of radiolysis stability for macromolecular structures

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia

    2005-01-01

    The behavior of macromolecular structures in ionising fields was analyzed by quantum-chemical methods. In this study the primary radiolytic effect was analyzed using a two-step radiolytic mechanism: a) ionisation of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the quantum state; b) neutralisation of the molecule by electron capture and its rapid dissociation into free radicals. Chemical bonds suspected to break are located in the distribution region of LUMO orbital and have minimal homolytic dissociation energies. Representative polymer structures (polyethylene, polypropylene, polystyrene, poly α and β polystyrene, polyisobutylene, polytetrafluoroethylene, poly methylsiloxanes) were analyzed. (authors)

  15. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1992-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo, Swendsen-Wang and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  16. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1993-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo (MGMC), Swendsen-Wang (SW) and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  17. Electron-phonon thermalization in a scalable method for real-time quantum dynamics

    Science.gov (United States)

    Rizzi, Valerio; Todorov, Tchavdar N.; Kohanoff, Jorge J.; Correa, Alfredo A.

    2016-01-01

    We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe time scales from attoseconds to hundreds of picoseconds. Contrary to Ehrenfest dynamics, it can thermalize starting from a variety of initial conditions, including electronic population inversion. While an electronic temperature can be defined in terms of a nonequilibrium entropy, a Fermi-Dirac distribution in general emerges only after thermalization. These results can be used to construct a kinetic model of electron-phonon equilibration based on the explicit quantum dynamics.

  18. Schwinger's quantum action principle from Dirac’s formulation through Feynman’s path integrals, the Schwinger-Keldysh method, quantum field theory, to source theory

    CERN Document Server

    Milton, Kimball A

    2015-01-01

    Starting from the earlier notions of stationary action principles, these tutorial notes shows how Schwinger’s Quantum Action Principle descended from Dirac’s formulation, which independently led Feynman to his path-integral formulation of quantum mechanics. Part I brings out in more detail the connection between the two formulations, and applications are discussed. Then, the Keldysh-Schwinger time-cycle method of extracting matrix elements is described. Part II will discuss the variational formulation of quantum electrodynamics and the development of source theory.

  19. Comparison of continuum and atomistic methods for the analysis of InAs/GaAs quantum dots

    DEFF Research Database (Denmark)

    Barettin, D.; Pecchia, A.; Penazzi, G.

    2011-01-01

    We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots.......We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots....

  20. Canonical methods in classical and quantum gravity: An invitation to canonical LQG

    Science.gov (United States)

    Reyes, Juan D.

    2018-04-01

    Loop Quantum Gravity (LQG) is a candidate quantum theory of gravity still under construction. LQG was originally conceived as a background independent canonical quantization of Einstein’s general relativity theory. This contribution provides some physical motivations and an overview of some mathematical tools employed in canonical Loop Quantum Gravity. First, Hamiltonian classical methods are reviewed from a geometric perspective. Canonical Dirac quantization of general gauge systems is sketched next. The Hamiltonian formultation of gravity in geometric ADM and connection-triad variables is then presented to finally lay down the canonical loop quantization program. The presentation is geared toward advanced undergradute or graduate students in physics and/or non-specialists curious about LQG.

  1. Original antigenic sin: A comprehensive review.

    Science.gov (United States)

    Vatti, Anup; Monsalve, Diana M; Pacheco, Yovana; Chang, Christopher; Anaya, Juan-Manuel; Gershwin, M Eric

    2017-09-01

    The concept of "original antigenic sin" was first proposed by Thomas Francis, Jr. in 1960. This phenomenon has the potential to rewrite what we understand about how the immune system responds to infections and its mechanistic implications on how vaccines should be designed. Antigenic sin has been demonstrated to occur in several infectious diseases in both animals and humans, including human influenza infection and dengue fever. The basis of "original antigenic sin" requires immunological memory, and our immune system ability to autocorrect. In the context of viral infections, it is expected that if we are exposed to a native strain of a pathogen, we should be able to mount a secondary immune response on subsequent exposure to the same pathogen. "Original antigenic sin" will not contradict this well-established immunological process, as long as the subsequent infectious antigen is identical to the original one. But "original antigenic sin" implies that when the epitope varies slightly, then the immune system relies on memory of the earlier infection, rather than mount another primary or secondary response to the new epitope which would allow faster and stronger responses. The result is that the immunological response may be inadequate against the new strain, because the immune system does not adapt and instead relies on its memory to mount a response. In the case of vaccines, if we only immunize to a single strain or epitope, and if that strain/epitope changes over time, then the immune system is unable to mount an accurate secondary response. In addition, depending of the first viral exposure the secondary immune response can result in an antibody-dependent enhancement of the disease or at the opposite, it could induce anergy. Both of them triggering loss of pathogen control and inducing aberrant clinical consequences. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

    Science.gov (United States)

    Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

    2008-01-01

    A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

  3. Method of a covering space in quantum field theory

    International Nuclear Information System (INIS)

    Serebryanyj, E.M.

    1982-01-01

    To construct the Green function of the Laplace operator in the domain M bounded by conducting surfaces the generalized method of images is used. It is based on replacement of the domain M by its discrete bundle and that is why the term ''method of covering space'' is used. Continuing one of the coordinates to imaginary values the euclidean Green function is transformed into the causal one. This allows one to compute vacuum stress-energy tensor of the scalar massless field if the vacuum is stable [ru

  4. Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis.

    Science.gov (United States)

    Kamachi, Takashi; Yoshizawa, Kazunari

    2016-02-22

    A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. A quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted. Our approach is based on the low-mode method whereby an initial structure is perturbed along one of its low-mode eigenvectors to generate new conformations. This method was applied to determine the most stable conformation of transition state for enantioselective alkylation by the Maruoka and cinchona alkaloid catalysts and Hantzsch ester hydrogenation of imines by chiral phosphoric acid. Besides successfully reproducing the previously reported most stable DFT conformations, the conformational search with the semiempirical quantum mechanical calculations newly discovered a more stable conformation at a low computational cost.

  5. Valence band structures of InAs/GaAs quantum rings using the Fourier transform method

    International Nuclear Information System (INIS)

    Jia Boyong; Yu Zhongyuan; Liu Yumin

    2009-01-01

    The valence band structures of strained InAs/GaAs quantum rings are calculated, with the four-band k · p model, in the framework of effective-mass envelope function theory. When determining the Hamiltonian matrix elements, we develop the Fourier transform method instead of the widely used analytical integral method. Using Fourier transform, we have investigated the energy levels as functions of the geometrical parameters of the rings and compared our results with those obtained by the analytical integral method. The results show that the energy levels in the quantum rings change dramatically with the inner radius, outer radius, average radius, width, height of the ring and the distance between two adjacent rings. Our method can be adopted in low-dimensional structures with arbitrary shape. Our results are consistent with those in the literature and should be helpful for studying and fabricating optoelectronic devices

  6. Quantum mechanical methods for calculation of force constants

    International Nuclear Information System (INIS)

    Mullally, D.J.

    1985-01-01

    The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

  7. A method of constructive quantum mechanics of remarkable hidden beauty

    Czech Academy of Sciences Publication Activity Database

    Znojil, Miloslav

    2016-01-01

    Roč. 49, č. 45 (2016), č. článku 451003. ISSN 1751-8113 R&D Projects: GA ČR GA16-22945S Institutional support: RVO:61389005 Keywords : eigenvalue problems * iteration method Subject RIV: BE - Theoretical Physics Impact factor: 1.857, year: 2016

  8. Perspective: Ab initio force field methods derived from quantum mechanics

    Science.gov (United States)

    Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

    2018-03-01

    It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

  9. A FPGA-based identity authority method in quantum key distribution system

    International Nuclear Information System (INIS)

    Cui Ke; Luo Chunli; Zhang Hongfei; Lin Shengzhao; Jin Ge; Wang Jian

    2012-01-01

    In this article, an identity authority method realized in hardware is developed which is used in quantum key distribution (QKD) systems. This method is based on LFSR-Teoplitz hashing matrix. Its benefits relay on its easy implementation in hardware and high secure coefficient. It can gain very high security by means of splitting part of the final key generated from QKD systems as the seed where it is required in the identity authority method. We propose an specific flow of the identity authority method according to the problems and features of the hardware. The proposed method can satisfy many kinds of QKD systems. (authors)

  10. Proceedings of quantum field theory, quantum mechanics, and quantum optics

    International Nuclear Information System (INIS)

    Dodonov, V.V.; Man; ko, V.I.

    1991-01-01

    This book contains papers presented at the XVIII International Colloquium on Group Theoretical Methods in Physics held in Moscow on June 4-9, 1990. Topics covered include; applications of algebraic methods in quantum field theory, quantum mechanics, quantum optics, spectrum generating groups, quantum algebras, symmetries of equations, quantum physics, coherent states, group representations and space groups

  11. Nonequilibrium Green's function method for quantum thermal transport

    Science.gov (United States)

    Wang, Jian-Sheng; Agarwalla, Bijay Kumar; Li, Huanan; Thingna, Juzar

    2014-12-01

    This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the subject, deriving some of the well-known results such as the Laudauer-like formula for heat current in ballistic systems. The main aim of the review is to build the machinery of the method so that it can be applied to other situations, which are not directly treated here. In addition to the above, we consider a number of applications of NEGF, not in routine model system calculations, but in a few new aspects showing the power and usefulness of the formalism. In particular, we discuss the problems of multiple leads, coupled left-right-lead system, and system without a center. We also apply the method to the problem of full counting statistics. In the case of nonlinear systems, we make general comments on the thermal expansion effect, phonon relaxation time, and a certain class of mean-field approximations. Lastly, we examine the relationship between NEGF, reduced density matrix, and master equation approaches to thermal transport.

  12. An orientation analysis method for protein immobilized on quantum dot particles

    Energy Technology Data Exchange (ETDEWEB)

    Aoyagi, Satoka, E-mail: aoyagi@life.shimane-u.ac.jp [Faculty of Life and Environmental Science, Shimane University, 1060 Matsue-shi, Shimane 690-8504 (Japan); Inoue, Masae [Toyota Central R and D Labs., Inc., Nagakute, Aichi 480-1192 (Japan)

    2009-11-30

    The evaluation of orientation of biomolecules immobilized on nanodevices is crucial for the development of high performance devices. Such analysis requires ultra high sensitivity so as to be able to detect less than one molecular layer on a device. Time-of-flight secondary ion mass spectrometry (TOF-SIMS) has sufficient sensitivity to evaluate the uppermost surface structure of a single molecular layer. The objective of this study is to develop an orientation analysis method for proteins immobilized on nanomaterials such as quantum dot particles, and to evaluate the orientation of streptavidin immobilized on quantum dot particles by means of TOF-SIMS. In order to detect fragment ions specific to the protein surface, a monoatomic primary ion source (Ga{sup +}) and a cluster ion source (Au{sub 3}{sup +}) were employed. Streptavidin-immobilized quantum dot particles were immobilized on aminosilanized ITO glass plates at amino groups by covalent bonding. The reference samples streptavidin directly immobilized on ITO plates were also prepared. All samples were dried with a freeze dryer before TOF-SIMS measurement. The positive secondary ion spectra of each sample were obtained using TOF-SIMS with Ga{sup +} and Au{sub 3}{sup +}, respectively, and then they were compared so as to characterize each sample and detect the surface structure of the streptavidin immobilized with the biotin-immobilized quantum dots. The chemical structures of the upper surface of the streptavidin molecules immobilized on the quantum dot particles were evaluated with TOF-SIMS spectra analysis. The indicated surface side of the streptavidin molecules immobilized on the quantum dots includes the biotin binding site.

  13. Self-guided method to search maximal Bell violations for unknown quantum states

    Science.gov (United States)

    Yang, Li-Kai; Chen, Geng; Zhang, Wen-Hao; Peng, Xing-Xiang; Yu, Shang; Ye, Xiang-Jun; Li, Chuan-Feng; Guo, Guang-Can

    2017-11-01

    In recent decades, a great variety of research and applications concerning Bell nonlocality have been developed with the advent of quantum information science. Providing that Bell nonlocality can be revealed by the violation of a family of Bell inequalities, finding maximal Bell violation (MBV) for unknown quantum states becomes an important and inevitable task during Bell experiments. In this paper we introduce a self-guided method to find MBVs for unknown states using a stochastic gradient ascent algorithm (SGA), by parametrizing the corresponding Bell operators. For three investigated systems (two qubit, three qubit, and two qutrit), this method can ascertain the MBV of general two-setting inequalities within 100 iterations. Furthermore, we prove SGA is also feasible when facing more complex Bell scenarios, e.g., d -setting d -outcome Bell inequality. Moreover, compared to other possible methods, SGA exhibits significant superiority in efficiency, robustness, and versatility.

  14. Efficient method for computing the maximum-likelihood quantum state from measurements with additive Gaussian noise.

    Science.gov (United States)

    Smolin, John A; Gambetta, Jay M; Smith, Graeme

    2012-02-17

    We provide an efficient method for computing the maximum-likelihood mixed quantum state (with density matrix ρ) given a set of measurement outcomes in a complete orthonormal operator basis subject to Gaussian noise. Our method works by first changing basis yielding a candidate density matrix μ which may have nonphysical (negative) eigenvalues, and then finding the nearest physical state under the 2-norm. Our algorithm takes at worst O(d(4)) for the basis change plus O(d(3)) for finding ρ where d is the dimension of the quantum state. In the special case where the measurement basis is strings of Pauli operators, the basis change takes only O(d(3)) as well. The workhorse of the algorithm is a new linear-time method for finding the closest probability distribution (in Euclidean distance) to a set of real numbers summing to one.

  15. Advertising and the Seven Sins of Memory

    DEFF Research Database (Denmark)

    Percy, Larry

    2004-01-01

    A positive intention may be formed as a result of exposure to an advertisement, but if a memory malfunction interferes with that intention, the advertising will be ineffective.This paper considers the implications for advertisers of Daniel Schacter’s ‘seven sins of memory’: transcience, absent......-mindedness, blocking, misattribution, suggestibility, bias and persistence. Each of the ‘sins’ is explained in detail and advice provided for advertisers on how to avoid these pitfalls....

  16. Preequilibrium decay models and the quantum Green function method

    International Nuclear Information System (INIS)

    Zhivopistsev, F.A.; Rzhevskij, E.S.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Teoreticheskoj i Ehksperimental'noj Fiziki)

    1977-01-01

    The nuclear process mechanism and preequilibrium decay involving complex particles are expounded on the basis of the Green function formalism without the weak interaction assumptions. The Green function method is generalized to a general nuclear reaction: A+α → B+β+γ+...rho, where A is the target nucleus, α is a complex particle in the initial state, B is the final nucleus, and β, γ, ... rho are nuclear fragments in the final state. The relationship between the generalized Green function and Ssub(fi)-matrix is established. The resultant equations account for: 1) direct and quasi-direct processes responsible for the angular distribution asymmetry of the preequilibrium component; 2) the appearance of addends corresponding to the excitation of complex states of final nucleus; and 3) the relationship between the preequilibrium decay model and the general models of nuclear reaction theories (Lippman-Schwinger formalism). The formulation of preequilibrium emission via the S(T) matrix allows to account for all the differential terms in succession important to an investigation of the angular distribution assymetry of emitted particles

  17. Quantum confinement of lead titanate nanocrystals by wet chemical method

    Energy Technology Data Exchange (ETDEWEB)

    Kaviyarasu, K., E-mail: kaviyarasuloyolacollege@gmail.com [UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology Laboratories, College of Graduate Studies, University of South Africa (UNISA), Muckleneuk Ridge, P O Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), Materials Research Department (MSD), iThemba LABS-National Research Foundation - NRF, 1 Old Faure Road, 7129, P O Box 722, Somerset West, Western Cape Province (South Africa); Manikandan, E., E-mail: maniphysics@gmail.com [Nanosciences African Network (NANOAFNET), Materials Research Department (MSD), iThemba LABS-National Research Foundation - NRF, 1 Old Faure Road, 7129, P O Box 722, Somerset West, Western Cape Province (South Africa); Central Research Laboratory, Sree Balaji Medical College & Hospital, Bharath University, Chrompet, Chennai, Tamil Nadu (India); Nuru, Z.Y. [UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology Laboratories, College of Graduate Studies, University of South Africa (UNISA), Muckleneuk Ridge, P O Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), Materials Research Department (MSD), iThemba LABS-National Research Foundation - NRF, 1 Old Faure Road, 7129, P O Box 722, Somerset West, Western Cape Province (South Africa); Maaza, M., E-mail: likmaaz@gmail.com [UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology Laboratories, College of Graduate Studies, University of South Africa (UNISA), Muckleneuk Ridge, P O Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), Materials Research Department (MSD), iThemba LABS-National Research Foundation - NRF, 1 Old Faure Road, 7129, P O Box 722, Somerset West, Western Cape Province (South Africa)

    2015-11-15

    Lead Titanate (PbTiO{sub 3)} is a category of the practical semiconductor metal oxides, which is widely applied in various scientific and industrial fields because of its catalytic, optical, and electrical properties. PbTiO{sub 3} nanocrystalline materials have attracted a wide attention due to their unique properties. PbTiO{sub 3} nanocrystals were investigated by X-ray diffraction (XRD) to identify the PbTiO{sub 3} nanocrystals were composed a tetragonal structure. The diameter of a single sphere was around 20 nm and the diameter reached up to 3 μm. The chemical composition of the samples and the valence states of elements were determined by X-ray photoelectron spectroscopy (XPS) in detail. - Highlights: • Single crystalline NSs of PbTiO{sub 3} fabricated by wet chemical method. • PbTiO{sub 3} NSs were uniform and continuous along the long axis. • Tetragonal perovskite structure with the diameter 20 nm and length 3 μm. • XPS spectrum was fitted with Lorentzian function respectively. • The size of the images is also 10 μm × 10 μm.

  18. Method for preparation and readout of polyatomic molecules in single quantum states

    Science.gov (United States)

    Patterson, David

    2018-03-01

    Polyatomic molecular ions contain many desirable attributes of a useful quantum system, including rich internal degrees of freedom and highly controllable coupling to the environment. To date, the vast majority of state-specific experimental work on molecular ions has concentrated on diatomic species. The ability to prepare and read out polyatomic molecules in single quantum states would enable diverse experimental avenues not available with diatomics, including new applications in precision measurement, sensitive chemical and chiral analysis at the single-molecule level, and precise studies of Hz-level molecular tunneling dynamics. While cooling the motional state of a polyatomic ion via sympathetic cooling with a laser-cooled atomic ion is straightforward, coupling this motional state to the internal state of the molecule has proven challenging. Here we propose a method for readout and projective measurement of the internal state of a trapped polyatomic ion. The method exploits the rich manifold of technically accessible rotational states in the molecule to realize robust state preparation and readout with far less stringent engineering than quantum logic methods recently demonstrated on diatomic molecules. The method can be applied to any reasonably small (≲10 atoms) polyatomic ion with an anisotropic polarizability.

  19. Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

    Directory of Open Access Journals (Sweden)

    A. V. Sulimov

    2017-01-01

    Full Text Available Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

  20. Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7.

    Science.gov (United States)

    Sulimov, A V; Kutov, D C; Katkova, E V; Sulimov, V B

    2017-01-01

    Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

  1. A novel method for iodate determination using cadmium sulfide quantum dots as fluorescence probes

    International Nuclear Information System (INIS)

    Tang Chunran; Su Zhonghua; Lin Baogang; Huang Haowen; Zeng Yunlong; Li Shuang; Huang He; Wang Yajing; Li Chunxiang; Shen Guoli; Yu Ruqin

    2010-01-01

    We have developed a novel method for the determination of iodate based on the carboxymethyl cellulose-capped CdS quantum dots (QDs). Factors affecting the iodate detection were investigated, and the optimum conditions were determined. Under the optimum conditions, the relative fluorescence intensity of CdS quantum dots was linearly proportional to IO 3 - over a concentration range from 1.0 x 10 -8 to 1.0 x 10 -5 mol L -1 with a correlation coefficient of 0.9987 and a detection limit of 6.0 nmol L -1 . Iodide, being oxidized by bromine to form iodate, was detected indirectly. The method was successfully applied to the determination of iodate and total amount of iodine in table salt samples. The related mechanism was also discussed.

  2. Quantum computers and quantum computations

    International Nuclear Information System (INIS)

    Valiev, Kamil' A

    2005-01-01

    This review outlines the principles of operation of quantum computers and their elements. The theory of ideal computers that do not interact with the environment and are immune to quantum decohering processes is presented. Decohering processes in quantum computers are investigated. The review considers methods for correcting quantum computing errors arising from the decoherence of the state of the quantum computer, as well as possible methods for the suppression of the decohering processes. A brief enumeration of proposed quantum computer realizations concludes the review. (reviews of topical problems)

  3. Determinant method and quantum simulations of many-body effects in a single impurity Anderson model

    International Nuclear Information System (INIS)

    Gubernatis, J.E.; Olson, T.; Scalapino, D.J.; Sugar, R.L.

    1985-01-01

    A short description is presented of a quantum Monte Carlo technique, often referred to as the determinant method, that has proved useful for simulating many-body effects in systems of interacting fermions at finite temperatures. Preliminary results using this technique on a single impurity Anderson model are reported. Examples of such many-body effects as local moment formation, Kondo behavior, and mixed valence phenomena found in the simulations are shown. 10 refs., 3 figs

  4. A transfer matrix method for the analysis of fractal quantum potentials

    International Nuclear Information System (INIS)

    Monsoriu, Juan A; Villatoro, Francisco R; Marin, Maria J; UrchueguIa, Javier F; Cordoba, Pedro Fernandez de

    2005-01-01

    The scattering properties of quantum particles on a sequence of potentials converging towards a fractal one are obtained by means of the transfer matrix method. The reflection coefficients for both the fractal potential and finite periodic potential are calculated and compared. It is shown that the reflection coefficient for the fractal potential has a self-similar structure associated with the fractal distribution of the potential whose degree of self-similarity has been quantified by means of the correlation function

  5. A method for quantitative nondestructive evaluation using high critical temperature superconducting quantum interference device

    International Nuclear Information System (INIS)

    Kojima, Fumio; Nagashima, Yoshinori; Suzuki, Daisuke; Kasai, Naoko

    1998-01-01

    This paper is concerned with a computational method for detecting and characterizing defect shapes in conducting materials using superconducting quantum interference device (SQUID). The mathematical model is described by electrical potential problems with mixed boundary condition. The model output is then represented by Biot-Savart's law. The estimation scheme is proposed for reconstructing defect shapes in sample materials with defect. Successful numerical results are reported in order to show the feasibility of the proposed algorithms. (author)

  6. A method for quantitative nondestructive evaluation using high critical temperature superconducting quantum interference device

    Energy Technology Data Exchange (ETDEWEB)

    Kojima, Fumio; Nagashima, Yoshinori [Osaka Inst. of Tech. (Japan); Suzuki, Daisuke; Kasai, Naoko

    1998-06-01

    This paper is concerned with a computational method for detecting and characterizing defect shapes in conducting materials using superconducting quantum interference device (SQUID). The mathematical model is described by electrical potential problems with mixed boundary condition. The model output is then represented by Biot-Savart`s law. The estimation scheme is proposed for reconstructing defect shapes in sample materials with defect. Successful numerical results are reported in order to show the feasibility of the proposed algorithms. (author)

  7. Comments on the Gauge Fixed BRST Cohomology and the Quantum Noether Method

    CERN Document Server

    Barnich, G; Skenderis, K; Barnich, Glenn; Hurth, Tobias; Skenderis, Kostas

    2004-01-01

    We discuss in detail the relation between the gauge fixed and gauge invariant BRST cohomology. In particular in certain gauges some cohomology classes of the gauge fixed BRST differential do not correspond to gauge invariant observables, and in addition ``accidental'' conserved currents may appear. These correspond 1-1 to observables that become trivial in this gauge. We explicitly show how the gauge fixed BRST cohomology appears in the context of the Quantum Noether Method.

  8. A transfer matrix method for the analysis of fractal quantum potentials

    Energy Technology Data Exchange (ETDEWEB)

    Monsoriu, Juan A [Departamento de Fisica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain); Villatoro, Francisco R [Departamento de Lenguajes y Ciencias de la Computacion, Universidad de Malaga, E-29071 Malaga (Spain); Marin, Maria J [Departamento de Termodinamica, Universitat de Valencia, E-46100 Burjassot (Spain); UrchueguIa, Javier F [Departamento de Fisica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain); Cordoba, Pedro Fernandez de [Departamento de Matematica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain)

    2005-07-01

    The scattering properties of quantum particles on a sequence of potentials converging towards a fractal one are obtained by means of the transfer matrix method. The reflection coefficients for both the fractal potential and finite periodic potential are calculated and compared. It is shown that the reflection coefficient for the fractal potential has a self-similar structure associated with the fractal distribution of the potential whose degree of self-similarity has been quantified by means of the correlation function.

  9. A Robust Blind Quantum Copyright Protection Method for Colored Images Based on Owner's Signature

    Science.gov (United States)

    Heidari, Shahrokh; Gheibi, Reza; Houshmand, Monireh; Nagata, Koji

    2017-08-01

    Watermarking is the imperceptible embedding of watermark bits into multimedia data in order to use for different applications. Among all its applications, copyright protection is the most prominent usage which conceals information about the owner in the carrier, so as to prohibit others from assertion copyright. This application requires high level of robustness. In this paper, a new blind quantum copyright protection method based on owners's signature in RGB images is proposed. The method utilizes one of the RGB channels as indicator and two remained channels are used for embedding information about the owner. In our contribution the owner's signature is considered as a text. Therefore, in order to embed in colored image as watermark, a new quantum representation of text based on ASCII character set is offered. Experimental results which are analyzed in MATLAB environment, exhibit that the presented scheme shows good performance against attacks and can be used to find out who the real owner is. Finally, the discussed quantum copyright protection method is compared with a related work that our analysis confirm that the presented scheme is more secure and applicable than the previous ones currently found in the literature.

  10. Evolution operator equation: Integration with algebraic and finite difference methods. Applications to physical problems in classical and quantum mechanics and quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Dattoli, Giuseppe; Torre, Amalia [ENEA, Centro Ricerche Frascati, Rome (Italy). Dipt. Innovazione; Ottaviani, Pier Luigi [ENEA, Centro Ricerche Bologna (Italy); Vasquez, Luis [Madris, Univ. Complutense (Spain). Dept. de Matemateca Aplicado

    1997-10-01

    The finite-difference based integration method for evolution-line equations is discussed in detail and framed within the general context of the evolution operator picture. Exact analytical methods are described to solve evolution-like equations in a quite general physical context. The numerical technique based on the factorization formulae of exponential operator is then illustrated and applied to the evolution-operator in both classical and quantum framework. Finally, the general view to the finite differencing schemes is provided, displaying the wide range of applications from the classical Newton equation of motion to the quantum field theory.

  11. Introduction to modern methods of quantum many-body theory and their applications

    CERN Document Server

    Fantoni, Stefano; Krotscheck, Eckhard S

    2002-01-01

    This invaluable book contains pedagogical articles on the dominant nonstochastic methods of microscopic many-body theories - the methods of density functional theory, coupled cluster theory, and correlated basis functions - in their widest sense. Other articles introduce students to applications of these methods in front-line research, such as Bose-Einstein condensates, the nuclear many-body problem, and the dynamics of quantum liquids. These keynote articles are supplemented by experimental reviews on intimately connected topics that are of current relevance. The book addresses the striking l

  12. Operator ordering in quantum optics theory and the development of Dirac's symbolic method

    International Nuclear Information System (INIS)

    Fan Hongyi

    2003-01-01

    We present a general unified approach for arranging quantum operators of optical fields into ordered products (normal ordering, antinormal ordering, Weyl ordering (or symmetric ordering)) by fashioning Dirac's symbolic method and representation theory. We propose the technique of integration within an ordered product (IWOP) of operators to realize our goal. The IWOP makes Dirac's representation theory and the symbolic method more transparent and consequently more easily understood. The beauty of Dirac's symbolic method is further revealed. Various applications of the IWOP technique, such as in developing the entangled state representation theory, nonlinear coherent state theory, Wigner function theory, etc, are presented. (review article)

  13. New numerical method for iterative or perturbative solution of quantum field theory

    International Nuclear Information System (INIS)

    Hahn, S.C.; Guralnik, G.S.

    1999-01-01

    A new computational idea for continuum quantum Field theories is outlined. This approach is based on the lattice source Galerkin methods developed by Garcia, Guralnik and Lawson. The method has many promising features including treating fermions on a relatively symmetric footing with bosons. As a spin-off of the technology developed for 'exact' solutions, the numerical methods used have a special case application to perturbation theory. We are in the process of developing an entirely numerical approach to evaluating graphs to high perturbative order. (authors)

  14. Monarcas y súbditos ''sin cualidades''

    OpenAIRE

    Raminelli, Ronald

    2011-01-01

    En Brasil, no siempre los primeros colonizadores disponían del honor necesario para recibir los beneficios concedidos por el Rey. En general, cuando no se trataba de mestizos y mulatos, las elites locales se originaban en las antiguas cepas judías. Mismo siendo súbditos sin cualidad, los reyes les concedieron perdón y algunos privilegios. Los títulos de caballero concedidos a los mestizos e hijos ilegítimos permiten de alguna forma vislumbrar la debilidad de las fuerzas que unían a las partes...

  15. Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods

    Directory of Open Access Journals (Sweden)

    Nusret Duygu Yilmazer

    2016-05-01

    Full Text Available We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D, and/or hydrogen-bond (H corrected density functional theory (DFT or semi-empirical quantum mechanical (SQM methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

  16. Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

    Science.gov (United States)

    Yilmazer, Nusret Duygu; Korth, Martin

    2016-05-16

    We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory) and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical) perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

  17. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

    Science.gov (United States)

    Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

    2014-09-16

    Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine

  18. Quantum statistical model of nuclear multifragmentation in the canonical ensemble method

    International Nuclear Information System (INIS)

    Toneev, V.D.; Ploszajczak, M.; Parvant, A.S.; Toneev, V.D.; Parvant, A.S.

    1999-01-01

    A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted. (authors)

  19. Quantum statistical model of nuclear multifragmentation in the canonical ensemble method

    Energy Technology Data Exchange (ETDEWEB)

    Toneev, V.D.; Ploszajczak, M. [Grand Accelerateur National d' Ions Lourds (GANIL), 14 - Caen (France); Parvant, A.S. [Institute of Applied Physics, Moldova Academy of Sciences, MD Moldova (Ukraine); Parvant, A.S. [Joint Institute for Nuclear Research, Bogoliubov Lab. of Theoretical Physics, Dubna (Russian Federation)

    1999-07-01

    A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted. (authors)

  20. Vortex filament method as a tool for computational visualization of quantum turbulence

    Science.gov (United States)

    Hänninen, Risto; Baggaley, Andrew W.

    2014-01-01

    The vortex filament model has become a standard and powerful tool to visualize the motion of quantized vortices in helium superfluids. In this article, we present an overview of the method and highlight its impact in aiding our understanding of quantum turbulence, particularly superfluid helium. We present an analysis of the structure and arrangement of quantized vortices. Our results are in agreement with previous studies showing that under certain conditions, vortices form coherent bundles, which allows for classical vortex stretching, giving quantum turbulence a classical nature. We also offer an explanation for the differences between the observed properties of counterflow and pure superflow turbulence in a pipe. Finally, we suggest a mechanism for the generation of coherent structures in the presence of normal fluid shear. PMID:24704873

  1. Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method.

    Science.gov (United States)

    Jara-Cortés, Jesús; Hernández-Trujillo, Jesús

    2018-07-05

    A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in the theory. In particular, the CC interaction energies between bonded atoms allow to rationalize the energetic stabilization associated with the bond length alternation in conjugated polyenes. This approach also provides support to Clar's sextet rules devised for aromatic systems. In addition, the H⋯H bonding found in some of the aromatic molecules studied was of an attractive nature, according to the stabilizing exchange interaction between the bonded H atoms. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Facile synthetic method for pristine graphene quantum dots and graphene oxide quantum dots: origin of blue and green luminescence.

    Science.gov (United States)

    Liu, Fei; Jang, Min-Ho; Ha, Hyun Dong; Kim, Je-Hyung; Cho, Yong-Hoon; Seo, Tae Seok

    2013-07-19

    Pristine graphene quantum dots and graphene oxide quantum dots are synthesized by chemical exfoliation from the graphite nanoparticles with high uniformity in terms of shape (circle), size (less than 4 nm), and thickness (monolayer). The origin of the blue and green photoluminescence of GQDs and GOQDs is attributed to intrinsic and extrinsic energy states, respectively. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Statistical physics as an approximate method of many-body quantum mechanics in the representation of occupation numbers

    International Nuclear Information System (INIS)

    Kushnirenko, A.N.

    1989-01-01

    An attempt was made to substantiate statistical physics from the viewpoint of many-body quantum mechanics in the representation of occupation numbers. This approach enabled to develop the variation method for solution of stationary and nonstationary nonequilibrium problems

  4. A periodic point-based method for the analysis of Nash equilibria in 2 x 2 symmetric quantum games

    International Nuclear Information System (INIS)

    Schneider, David

    2011-01-01

    We present a novel method of looking at Nash equilibria in 2 x 2 quantum games. Our method is based on a mathematical connection between the problem of identifying Nash equilibria in game theory, and the topological problem of the periodic points in nonlinear maps. To adapt our method to the original protocol designed by Eisert et al (1999 Phys. Rev. Lett. 83 3077-80) to study quantum games, we are forced to extend the space of strategies from the initial proposal. We apply our method to the extended strategy space version of the quantum Prisoner's dilemma and find that a new set of Nash equilibria emerge in a natural way. Nash equilibria in this set are optimal as Eisert's solution of the quantum Prisoner's dilemma and include this solution as a limit case.

  5. A periodic point-based method for the analysis of Nash equilibria in 2 x 2 symmetric quantum games

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, David, E-mail: schneide@tandar.cnea.gov.ar [Departamento de Fisica, Comision Nacional de EnergIa Atomica. Av. del Libertador 8250, 1429 Buenos Aires (Argentina)

    2011-03-04

    We present a novel method of looking at Nash equilibria in 2 x 2 quantum games. Our method is based on a mathematical connection between the problem of identifying Nash equilibria in game theory, and the topological problem of the periodic points in nonlinear maps. To adapt our method to the original protocol designed by Eisert et al (1999 Phys. Rev. Lett. 83 3077-80) to study quantum games, we are forced to extend the space of strategies from the initial proposal. We apply our method to the extended strategy space version of the quantum Prisoner's dilemma and find that a new set of Nash equilibria emerge in a natural way. Nash equilibria in this set are optimal as Eisert's solution of the quantum Prisoner's dilemma and include this solution as a limit case.

  6. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    DEFF Research Database (Denmark)

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

  7. The Swiss Institute for Nuclear Research SIN

    CERN Document Server

    Pritzker, Andreas

    2014-01-01

    This book tells the story of the Swiss Institute for Nuclear Research (SIN). The institute was founded in 1968 and became part of the Paul Scherrer Institute (PSI) in 1988. Its founding occurred at a time when physics was generally considered the key discipline for technological and social development. This step was unusual for a small country like Switzerland and showed courage and foresight. Equally unusual were the accomplishments of SIN, compared with similar institutes in the rest of the world, as well as its influence on Swiss, and partially also on international politics of science. That this story is now available in a widely understandable form is due to the efforts of some physicists, who took the initiative as long as contemporary witnesses could still be questioned. As is usually the case, official documents always show just an excerpt of what really happened. An intimate portrayal of people who contributed to success requires personal memories. This text relies on both sources. In addition, the e...

  8. Wentzel-Kramers-Brillouin method in the Bargmann representation. [of quantum mechanics

    Science.gov (United States)

    Voros, A.

    1989-01-01

    It is demonstrated that the Bargmann representation of quantum mechanics is ideally suited for semiclassical analysis, using as an example the WKB method applied to the bound-state problem in a single well of one degree of freedom. For the harmonic oscillator, this WKB method trivially gives the exact eigenfunctions in addition to the exact eigenvalues. For an anharmonic well, a self-consistent variational choice of the representation greatly improves the accuracy of the semiclassical ground state. Also, a simple change of scale illuminates the relationship of semiclassical versus linear perturbative expansions, allowing a variety of multidimensional extensions.

  9. Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

    Science.gov (United States)

    Schwenke, David W.; Haug, Kenneth; Zhao, Meishan; Truhlar, Donald G.; Sun, Yan

    1988-01-01

    The quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.

  10. Characterization of polarization-independent phase modulation method for practical plug and play quantum cryptography

    International Nuclear Information System (INIS)

    Kwon, Osung; Lee, Min-Soo; Woo, Min Ki; Park, Byung Kwon; Kim, Il Young; Kim, Yong-Su; Han, Sang-Wook; Moon, Sung

    2015-01-01

    We characterized a polarization-independent phase modulation method, called double phase modulation, for a practical plug and play quantum key distribution (QKD) system. Following investigation of theoretical backgrounds, we applied the method to the practical QKD system and characterized the performance through comparing single phase modulation (SPM) and double phase modulation. Consequently, we obtained repeatable and accurate phase modulation confirmed by high visibility single photon interference even for input signals with arbitrary polarization. Further, the results show that only 80% of the bias voltage required in the case of single phase modulation is needed to obtain the target amount of phase modulation. (paper)

  11. A study of potential energy curves from the model space quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)

    2015-12-07

    We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.

  12. Search for New Quantum Algorithms

    National Research Council Canada - National Science Library

    Lomonaco, Samuel J; Kauffman, Louis H

    2006-01-01

    .... Additionally, methods and techniques of quantum topology have been used to obtain new results in quantum computing including discovery of a relationship between quantum entanglement and topological linking...

  13. Determination of excited states of quantum systems by finite difference time domain method (FDTD) with supersymmetric quantum mechanics (SUSY-QM)

    Energy Technology Data Exchange (ETDEWEB)

    Sudiarta, I. Wayan; Angraini, Lily Maysari, E-mail: lilyangraini@unram.ac.id [Physics Study Program, University of Mataram, Jln. Majapahit 62 Mataram, NTB (Indonesia)

    2016-04-19

    We have applied the finite difference time domain (FDTD) method with the supersymmetric quantum mechanics (SUSY-QM) procedure to determine excited energies of one dimensional quantum systems. The theoretical basis of FDTD, SUSY-QM, a numerical algorithm and an illustrative example for a particle in a one dimensional square-well potential were given in this paper. It was shown that the numerical results were in excellent agreement with theoretical results. Numerical errors produced by the SUSY-QM procedure was due to errors in estimations of superpotentials and supersymmetric partner potentials.

  14. A method for optical ground station reduce alignment error in satellite-ground quantum experiments

    Science.gov (United States)

    He, Dong; Wang, Qiang; Zhou, Jian-Wei; Song, Zhi-Jun; Zhong, Dai-Jun; Jiang, Yu; Liu, Wan-Sheng; Huang, Yong-Mei

    2018-03-01

    A satellite dedicated for quantum science experiments, has been developed and successfully launched from Jiuquan, China, on August 16, 2016. Two new optical ground stations (OGSs) were built to cooperate with the satellite to complete satellite-ground quantum experiments. OGS corrected its pointing direction by satellite trajectory error to coarse tracking system and uplink beacon sight, therefore fine tracking CCD and uplink beacon optical axis alignment accuracy was to ensure that beacon could cover the quantum satellite in all time when it passed the OGSs. Unfortunately, when we tested specifications of the OGSs, due to the coarse tracking optical system was commercial telescopes, the change of position of the target in the coarse CCD was up to 600μrad along with the change of elevation angle. In this paper, a method of reduce alignment error between beacon beam and fine tracking CCD is proposed. Firstly, OGS fitted the curve of target positions in coarse CCD along with the change of elevation angle. Secondly, OGS fitted the curve of hexapod secondary mirror positions along with the change of elevation angle. Thirdly, when tracking satellite, the fine tracking error unloaded on the real-time zero point position of coarse CCD which computed by the firstly calibration data. Simultaneously the positions of the hexapod secondary mirror were adjusted by the secondly calibration data. Finally the experiment result is proposed. Results show that the alignment error is less than 50μrad.

  15. Quantum dynamics of quantum bits

    International Nuclear Information System (INIS)

    Nguyen, Bich Ha

    2011-01-01

    The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)

  16. A Precision Measurement of sin$^{2}\\theta$$_{w}$ from Semileptonic Neutrino Scattering

    CERN Document Server

    Wotschack, Jorg

    1987-01-01

    There is considerable interest in measuring the electroweak mixing parameter sin$^{2}\\Theta$$_{w}$, of the Glashow-Salam-Weinberg theory $^{1}$ as precisely as possible: first, its value may be predicted by models of Grand Unification;$^{2}$ second, precise measurements of sin$^{2}\\Theta$$_{w}$ from different processes would test the validity of electroweak radiative corrections. $^{3,$}$. Different methods have been used to determine sin$^{2}\\Theta$$_{w}$, over a large range of $Q^{2}$ values. FIGURE 1 gives a compilation of sin$^{2}\\Theta$$_{w}$ with remarkable agreement between the results. At present, it is most precisely determined in semileptonic neutrino-nucleon scattering from the ratio of neutral current (NC) to charged current (CC) cross and in proton-antiproton collisions from the W boson mass. $^{10,11}$.

  17. Quantum correlations and distinguishability of quantum states

    Energy Technology Data Exchange (ETDEWEB)

    Spehner, Dominique [Université Grenoble Alpes and CNRS, Institut Fourier, F-38000 Grenoble, France and Laboratoire de Physique et Modélisation des Milieux Condensés, F-38000 Grenoble (France)

    2014-07-15

    A survey of various concepts in quantum information is given, with a main emphasis on the distinguishability of quantum states and quantum correlations. Covered topics include generalized and least square measurements, state discrimination, quantum relative entropies, the Bures distance on the set of quantum states, the quantum Fisher information, the quantum Chernoff bound, bipartite entanglement, the quantum discord, and geometrical measures of quantum correlations. The article is intended both for physicists interested not only by collections of results but also by the mathematical methods justifying them, and for mathematicians looking for an up-to-date introductory course on these subjects, which are mainly developed in the physics literature.

  18. Quantum correlations and distinguishability of quantum states

    International Nuclear Information System (INIS)

    Spehner, Dominique

    2014-01-01

    A survey of various concepts in quantum information is given, with a main emphasis on the distinguishability of quantum states and quantum correlations. Covered topics include generalized and least square measurements, state discrimination, quantum relative entropies, the Bures distance on the set of quantum states, the quantum Fisher information, the quantum Chernoff bound, bipartite entanglement, the quantum discord, and geometrical measures of quantum correlations. The article is intended both for physicists interested not only by collections of results but also by the mathematical methods justifying them, and for mathematicians looking for an up-to-date introductory course on these subjects, which are mainly developed in the physics literature

  19. En Caracas: una radio sin antena

    Directory of Open Access Journals (Sweden)

    José Tomás Angola

    2015-01-01

    Full Text Available Cuenta la experiencia única de la radio comunitaria Parque Central de Caracas (1994 donde al decir de su director y concesionario de la estación se necesitó compromiso, esfuerzo, romanticismo y comunidad. Creada como un sistema de seguridad y publicidad surgió por iniciativa de la Asociación de vecinos de la Etapa 1 donde viven más de 12 mil personas Funciona sin estar dentro de los patrones transmisor-Antena-Receptor, no se encuentra regulada por ninguna ley, son a decir de Marañón el medio de comunicación más libre del país donde la comunidad se expresa por sobre la economía, la técnica y la ley.

  20. Un mundo sin límites

    Directory of Open Access Journals (Sweden)

    Córdoba, Joaquín Mª

    2005-04-01

    Full Text Available A comienzos del siglo XVI, las nuevas ediciones del Atlas de Ptolomeo publicadas en Roma o Venecia solían incluir un mapamundi modificado sin cesara a medida que descubridores y navegantes alcanzaban nuevos y antes desconocidos horizontes. La temprana circunnavegación de Magallanes y Elcano (1519-1522 confirmaba con su esferidad, que el mundo no tenía límites. Durante aquel siglo magnífico, la literatura española de viajes al Oriente Próximo islámico tenía que ser menos señalada. La casi perenne guerra contra el Imperio Otomano, señor de una buena parte de las costas mediterráneas, y sobre todo la empresa de América y los viajes de exploración y conquista que aquella demandaba, …

  1. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

    Science.gov (United States)

    Greene, Samuel M; Batista, Victor S

    2017-09-12

    We introduce the "tensor-train split-operator Fourier transform" (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 /S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

  2. Development and validation of the Single Item Narcissism Scale (SINS).

    Science.gov (United States)

    Konrath, Sara; Meier, Brian P; Bushman, Brad J

    2014-01-01

    The narcissistic personality is characterized by grandiosity, entitlement, and low empathy. This paper describes the development and validation of the Single Item Narcissism Scale (SINS). Although the use of longer instruments is superior in most circumstances, we recommend the SINS in some circumstances (e.g. under serious time constraints, online studies). In 11 independent studies (total N = 2,250), we demonstrate the SINS' psychometric properties. The SINS is significantly correlated with longer narcissism scales, but uncorrelated with self-esteem. It also has high test-retest reliability. We validate the SINS in a variety of samples (e.g., undergraduates, nationally representative adults), intrapersonal correlates (e.g., positive affect, depression), and interpersonal correlates (e.g., aggression, relationship quality, prosocial behavior). The SINS taps into the more fragile and less desirable components of narcissism. The SINS can be a useful tool for researchers, especially when it is important to measure narcissism with constraints preventing the use of longer measures.

  3. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

    Science.gov (United States)

    Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

    2014-11-14

    Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

  4. Spectral methods in chemistry and physics applications to kinetic theory and quantum mechanics

    CERN Document Server

    Shizgal, Bernard

    2015-01-01

    This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficient...

  5. The local quantum-mechanical stress tensor in Thomas-Fermi approximation and gradient expansion method

    International Nuclear Information System (INIS)

    Kaschner, R.; Graefenstein, J.; Ziesche, P.

    1988-12-01

    From the local momentum balance using density functional theory an expression for the local quantum-mechanical stress tensor (or stress field) σ(r) of non-relativistic Coulomb systems is found out within the Thomas-Fermi approximation and its generalizations including gradient expansion method. As an illustration the stress field σ(r) is calculated for the jellium model of the interface K-Cs, containing especially the adhesive force between the two half-space jellia. (author). 23 refs, 1 fig

  6. Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

    International Nuclear Information System (INIS)

    Yu Xiao-Xiang; Wang Chong-Yu

    2013-01-01

    An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  7. New way for determining electron energy levels in quantum dots arrays using finite difference method

    Science.gov (United States)

    Dujardin, F.; Assaid, E.; Feddi, E.

    2018-06-01

    Electronic states are investigated in quantum dots arrays, depending on the type of cubic Bravais lattice (primitive, body centered or face centered) according to which the dots are arranged, the size of the dots and the interdot distance. It is shown that the ground state energy level can undergo significant variations when these parameters are modified. The results were obtained by means of finite difference method which has proved to be easily adaptable, efficient and precise. The symmetry properties of the lattice have been used to reduce the size of the Hamiltonian matrix.

  8. Analytical recursive method to ascertain multisite entanglement in doped quantum spin ladders

    Science.gov (United States)

    Roy, Sudipto Singha; Dhar, Himadri Shekhar; Rakshit, Debraj; SenDe, Aditi; Sen, Ujjwal

    2017-08-01

    We formulate an analytical recursive method to generate the wave function of doped short-range resonating valence bond (RVB) states as a tool to efficiently estimate multisite entanglement as well as other physical quantities in doped quantum spin ladders. We prove that doped RVB ladder states are always genuine multipartite entangled. Importantly, our results show that within specific doping concentration and model parameter regimes, the doped RVB state essentially characterizes the trends of genuine multiparty entanglement in the exact ground states of the Hubbard model with large on-site interactions, in the limit that yields the t -J Hamiltonian.

  9. ELECTROREDUCTION MECHANISM OF Ni(DMG)-2 COMPLEX STUDIED WITH QUANTUM CHEMICAL METHOD

    Institute of Scientific and Technical Information of China (English)

    倪亚明; 任镜清; 黎健; 王德民; 梁伟根; 朱芝仙; 高小霞

    1990-01-01

    The electronic structures of the species Ni(DMG)2, (Ni(DMG)2)- and (Ni(DMG)2)2- have been studied by INDO quantum chemical method. The results have clearly shown that in the first stage of the electroreduction of Ni(DMG)2, one electron interacts with the d orbitals on the nickel atom, while in the further stage the second electron interacts with the p orbitals on the nitrogen atoms. It conforms with our electrochemical experimental studies which showed that not only Ni(Ⅱ) is reduced but also DMG is catalytically reduced during the reduction of Ni(DMG)2.

  10. Quantum statistical field theory an introduction to Schwinger's variational method with Green's function nanoapplications, graphene and superconductivity

    CERN Document Server

    Morgenstern Horing, Norman J

    2017-01-01

    This book provides an introduction to the methods of coupled quantum statistical field theory and Green's functions. The methods of coupled quantum field theory have played a major role in the extensive development of nonrelativistic quantum many-particle theory and condensed matter physics. This introduction to the subject is intended to facilitate delivery of the material in an easily digestible form to advanced undergraduate physics majors at a relatively early stage of their scientific development. The main mechanism to accomplish this is the early introduction of variational calculus and the Schwinger Action Principle, accompanied by Green's functions. Important achievements of the theory in condensed matter and quantum statistical physics are reviewed in detail to help develop research capability. These include the derivation of coupled field Green's function equations-of-motion for a model electron-hole-phonon system, extensive discussions of retarded, thermodynamic and nonequilibrium Green's functions...

  11. Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

    Science.gov (United States)

    Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

    2017-07-21

    In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

  12. Measurement of the cp violation parameter sin 2 beta

    International Nuclear Information System (INIS)

    K.F. Kelley

    1999-01-01

    This thesis presents a measurement of the time-dependent asymmetry in the rate of (anti B) d 0 versus B d 0 decays to J/ψK s 0 . In the context of the Standard Model this is interpreted as a measurement of the CP violation parameter sin(2β). A total of 198±17 B d 0 /(anti B) d 0 decays were observed in p(anti p) collisions at √s=1.8 TeV by the CDF detector at the Fermilab Tevatron. The initial B flavor (whether B 0 or (anti B) 0 ) is determined by a same-side flavor tagging technique. The analysis results in sin(2β)=1.8±1.1(stat.)±0.3(syst.). This analysis demonstrates the feasibility of studying CP violation in the B 0 -(anti B) 0 system at a hadron collider. By applying the methods used in this analysis, future, higher-statistics experiments should be able to tightly constrain the parameters of the Standard Model

  13. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.

    Science.gov (United States)

    Christensen, Anders S; Kromann, Jimmy C; Jensen, Jan H; Cui, Qiang

    2017-10-28

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  14. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

    Science.gov (United States)

    Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

    2017-10-01

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  15. Electron quantum optics as quantum signal processing

    OpenAIRE

    Roussel, B.; Cabart, C.; Fève, G.; Thibierge, E.; Degiovanni, P.

    2016-01-01

    The recent developments of electron quantum optics in quantum Hall edge channels have given us new ways to probe the behavior of electrons in quantum conductors. It has brought new quantities called electronic coherences under the spotlight. In this paper, we explore the relations between electron quantum optics and signal processing through a global review of the various methods for accessing single- and two-electron coherences in electron quantum optics. We interpret electron quantum optics...

  16. Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method.

    Science.gov (United States)

    Vorontsov, Alexander V; Tretyakov, Evgeny V

    2018-05-18

    Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. Presently, many methods have been developed for the preparation of GQDs with the required boundaries, shapes and edge terminations. However, research on the properties of GQDs and their applications is limited due to the unavailability of these compounds in pure form. In the present computational study, the standard enthalpy of formation, the standard enthalpy of formation of edges and the standard enthalpy of hydrogenation are studied for hexagonal GQDs with purely zigzag and armchair edges in non-passivated and H-passivated forms using the semiempirical quantum chemistry method pm7. The standard enthalpy of formation of the edge is found to remain constant for GQDs studied in the range of 1 to 6 nm, and the enthalpies of edge C atoms are 32.4 and 35.5 kcal mol-1 for armchair and zigzag edges, respectively. In contrast to some literature data, the standard enthalpy of formation of hydrogenated edges is far from zero, and the values are 7.3 and 8.0 kcal mol-1 C for armchair and zigzag edges, respectively. The standard enthalpy of hydrogenation is found to be -10.2 and -9.72 eV nm-1 for the armchair and zigzag edges, respectively.

  17. Quantum confined Stark effects of single dopant in polarized hemispherical quantum dot: Two-dimensional finite difference approach and Ritz-Hassé variation method

    Science.gov (United States)

    El Harouny, El Hassan; Nakra Mohajer, Soukaina; Ibral, Asmaa; El Khamkhami, Jamal; Assaid, El Mahdi

    2018-05-01

    Eigenvalues equation of hydrogen-like off-center single donor impurity confined in polarized homogeneous hemispherical quantum dot deposited on a wetting layer, capped by insulated matrix and submitted to external uniform electric field is solved in the framework of the effective mass approximation. An infinitely deep potential is used to describe effects of quantum confinement due to conduction band offsets at surfaces where quantum dot and surrounding materials meet. Single donor ground state total and binding energies in presence of electric field are determined via two-dimensional finite difference approach and Ritz-Hassé variation principle. For the latter method, attractive coulomb correlation between electron and ionized single donor is taken into account in the expression of trial wave function. It appears that off-center single dopant binding energy, spatial extension and radial probability density are strongly dependent on hemisphere radius and single dopant position inside quantum dot. Influence of a uniform electric field is also investigated. It shows that Stark effect appears even for very small size dots and that single dopant energy shift is more significant when the single donor is near hemispherical surface.

  18. Nitrogen-doped carbon quantum dots from biomass via simple one-pot method and exploration of their application

    Science.gov (United States)

    Yang, Qiming; Duan, Jialong; Yang, Wen; Li, Xueming; Mo, Jinghui; Yang, Peizhi; Tang, Qunwei

    2018-03-01

    Pursuit of low-cost and large-scale method to prepare carbon quantum dots (CQDs) is a persistent objective in recent years. In this work, we have successfully synthesized a series of nitrogen-doped carbon quantum dots (N-CQDs) under different hydrothermal temperature employing Eichhornia crassipes (ECs) as precursors. Considering the pollution ability to water and low-cost, this study may direct the novel path to convert waste material to useful quantum dots. After measurements such as TEM, XRD, Raman, XPS, PL as well as the UV-vis absorbance ability, outstanding optical properties have been discovered. In this fashion, solar cells are tentative to be fabricated, yielding the maximized solar-to-electrical conversion efficiency of 0.17% with a good fill factor of 67%. Meanwhile, the above-mentioned quantum dots also show the up-conversion ability, suggesting the potential application in infrared detection or broadening light-absorbing devices.

  19. JUAN SIN MIEDO VA A LA ESCUELA

    Directory of Open Access Journals (Sweden)

    Silvia Méndez-Anchía

    2009-01-01

    Full Text Available Tomando como base la lectura del cuento "Juan Sin Miedo" realizada por tres sujetos adolescentes, pretendo responder a la pregunta sobre los principales temores que enfrenta la población costarricense adolescente en la actualidad. Las respuestas giran en torno a tres núcleos significativos: el miedo a la exclusión económica y social, materializada en el trato discriminatorio hacia quienes no se adecuan a los criterios impuestos por la sociedad de consumo; el miedo a la escuela, en tanto excluye a quienes no se ajustan a la norma esperada de desempeño académico; y el miedo al otro, en particular a la calle y la escuela como espacios de violencia. Concluyo señalando que, detrás de dichos temores, es posible leer un anhelo de pertenencia; de aprecio sincero y gratuito, en que no medie el rendimiento académico de la persona; así como un anhelo de seguridad en el entorno cercano.

  20. Moving State Marine SINS Initial Alignment Based on High Degree CKF

    Directory of Open Access Journals (Sweden)

    Yong-Gang Zhang

    2014-01-01

    Full Text Available A new moving state marine initial alignment method of strap-down inertial navigation system (SINS is proposed based on high-degree cubature Kalman filter (CKF, which can capture higher order Taylor expansion terms of nonlinear alignment model than the existing third-degree CKF, unscented Kalman filter and central difference Kalman filter, and improve the accuracy of initial alignment under large heading misalignment angle condition. Simulation results show the efficiency and advantage of the proposed initial alignment method as compared with existing initial alignment methods for the moving state SINS initial alignment with large heading misalignment angle.

  1. Physics of quantum computation

    International Nuclear Information System (INIS)

    Belokurov, V.V.; Khrustalev, O.A.; Sadovnichij, V.A.; Timofeevskaya, O.D.

    2003-01-01

    In the paper, the modern status of the theory of quantum computation is considered. The fundamental principles of quantum computers and their basic notions such as quantum processors and computational basis states of the quantum Turing machine as well as the quantum Fourier transform are discussed. Some possible experimental realizations on the basis of NMR methods are given

  2. Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor

    Energy Technology Data Exchange (ETDEWEB)

    Apra, Edoardo; Klemm, Michael; Kowalski, Karol

    2014-12-01

    This paper presents the implementation and performance of the highly accurate CCSD(T) quantum chemistry method on the Intel Xeon Phi coprocessor within the context of the NWChem computational chemistry package. The widespread use of highly correlated methods in electronic structure calculations is contingent upon the interplay between advances in theory and the possibility of utilizing the ever-growing computer power of emerging heterogeneous architectures. We discuss the design decisions of our implementation as well as the optimizations applied to the compute kernels and data transfers between host and coprocessor. We show the feasibility of adopting the Intel Many Integrated Core Architecture and the Intel Xeon Phi coprocessor for developing efficient computational chemistry modeling tools. Remarkable scalability is demonstrated by benchmarks. Our solution scales up to a total of 62560 cores with the concurrent utilization of Intel Xeon processors and Intel Xeon Phi coprocessors.

  3. QUANTUM INSPIRED PARTICLE SWARM COMBINED WITH LIN-KERNIGHAN-HELSGAUN METHOD TO THE TRAVELING SALESMAN PROBLEM

    Directory of Open Access Journals (Sweden)

    Bruno Avila Leal de Meirelles Herrera

    2015-12-01

    Full Text Available ABSTRACT The Traveling Salesman Problem (TSP is one of the most well-known and studied problems of Operations Research field, more specifically, in the Combinatorial Optimization field. As the TSP is a NP (Non-Deterministic Polynomial time-hard problem, there are several heuristic methods which have been proposed for the past decades in the attempt to solve it the best possible way. The aim of this work is to introduce and to evaluate the performance of some approaches for achieving optimal solution considering some symmetrical and asymmetrical TSP instances, which were taken from the Traveling Salesman Problem Library (TSPLIB. The analyzed approaches were divided into three methods: (i Lin-Kernighan-Helsgaun (LKH algorithm; (ii LKH with initial tour based on uniform distribution; and (iii an hybrid proposal combining Particle Swarm Optimization (PSO with quantum inspired behavior and LKH for local search procedure. The tested algorithms presented promising results in terms of computational cost and solution quality.

  4. The eigenfunction method and the mass operator in intense-field quantum electrodynamics

    International Nuclear Information System (INIS)

    Ritus, V.I.

    1987-01-01

    A method is given for calculating radiation effects in constant intense-field quantum electrodynamics; this method is based on the use of the eigenfunctions of the mass operator and diagonalization of the latter. A compact expression is found for the eigenvalue of the mass operator of the electron in a random constant field together with the corresponding elastic scattering amplitude. The anomalous electric moment that arises in the field with a pseudoscalar EH not equal to O is found and investigated in detail together with the anomalous magnetic moment in the electrical field that approaches the double Schwinger value with an increase in the field together with the mass shift and the rate of decay of the ground state of the electron in the electrical field

  5. Elementary quantum chemistry

    CERN Document Server

    Pilar, Frank L

    2003-01-01

    Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

  6. A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

    Science.gov (United States)

    Sellers, Benjamin D; James, Natalie C; Gobbi, Alberto

    2017-06-26

    Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods offer an optimal balance in accuracy and performance, we have carried out torsion scan analyses on 62 fragments. We compared nine QM and four MM methods to reference energies calculated at a higher level of theory: CCSD(T)/CBS single point energies (coupled cluster with single, double, and perturbative triple excitations at the complete basis set limit) calculated on optimized geometries using MP2/6-311+G**. The results show that both the more recent MP2.X perturbation method as well as MP2/CBS perform quite well. In addition, combining a Hartree-Fock geometry optimization with a MP2/CBS single point energy calculation offers a fast and accurate compromise when dispersion is not a key energy component. Among MM methods, the OPLS3 force field accurately reproduces CCSD(T)/CBS torsion energies on more test cases than the MMFF94s or Amber12:EHT force fields, which struggle with aryl-amide and aryl-aryl torsions. Using experimental conformations from the Cambridge Structural Database, we highlight three example structures for which OPLS3 significantly overestimates the strain. The energies and conformations presented should enable scientists to estimate the expected error for the methods described and we hope will spur further research into QM and MM methods.

  7. The seven sins of memory: implications for self.

    Science.gov (United States)

    Schacter, Daniel L; Chiao, Joan Y; Mitchell, Jason P

    2003-10-01

    We examine the relation between memory and self by considering errors of memory. We draw on the idea that memory's imperfections can be classified into seven basic categories or "sins." Three of the sins concern different types of forgetting (transience, absent-mindedness, and blocking), three concern different types of distortion (misattribution, suggestibility, and bias), and one concerns intrusive memories (persistence). We focus in particular on two of the distortion-related sins, misattribution and bias. By describing cognitive, neuropsychological, and neuroimaging studies that illuminate these memory sins, we consider how they might bear on the relation between memory and self.

  8. Efficient quantum circuit implementation of quantum walks

    International Nuclear Information System (INIS)

    Douglas, B. L.; Wang, J. B.

    2009-01-01

    Quantum walks, being the quantum analog of classical random walks, are expected to provide a fruitful source of quantum algorithms. A few such algorithms have already been developed, including the 'glued trees' algorithm, which provides an exponential speedup over classical methods, relative to a particular quantum oracle. Here, we discuss the possibility of a quantum walk algorithm yielding such an exponential speedup over possible classical algorithms, without the use of an oracle. We provide examples of some highly symmetric graphs on which efficient quantum circuits implementing quantum walks can be constructed and discuss potential applications to quantum search for marked vertices along these graphs.

  9. Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

    Science.gov (United States)

    Pala, M. G.; Esseni, D.

    2018-03-01

    This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

  10. Flat-histogram methods in quantum Monte Carlo simulations: Application to the t-J model

    International Nuclear Information System (INIS)

    Diamantis, Nikolaos G.; Manousakis, Efstratios

    2016-01-01

    We discuss that flat-histogram techniques can be appropriately applied in the sampling of quantum Monte Carlo simulation in order to improve the statistical quality of the results at long imaginary time or low excitation energy. Typical imaginary-time correlation functions calculated in quantum Monte Carlo are subject to exponentially growing errors as the range of imaginary time grows and this smears the information on the low energy excitations. We show that we can extract the low energy physics by modifying the Monte Carlo sampling technique to one in which configurations which contribute to making the histogram of certain quantities flat are promoted. We apply the diagrammatic Monte Carlo (diag-MC) method to the motion of a single hole in the t-J model and we show that the implementation of flat-histogram techniques allows us to calculate the Green's function in a wide range of imaginary-time. In addition, we show that applying the flat-histogram technique alleviates the “sign”-problem associated with the simulation of the single-hole Green's function at long imaginary time. (paper)

  11. Deterministic flows of order-parameters in stochastic processes of quantum Monte Carlo method

    International Nuclear Information System (INIS)

    Inoue, Jun-ichi

    2010-01-01

    In terms of the stochastic process of quantum-mechanical version of Markov chain Monte Carlo method (the MCMC), we analytically derive macroscopically deterministic flow equations of order parameters such as spontaneous magnetization in infinite-range (d(= ∞)-dimensional) quantum spin systems. By means of the Trotter decomposition, we consider the transition probability of Glauber-type dynamics of microscopic states for the corresponding (d + 1)-dimensional classical system. Under the static approximation, differential equations with respect to macroscopic order parameters are explicitly obtained from the master equation that describes the microscopic-law. In the steady state, we show that the equations are identical to the saddle point equations for the equilibrium state of the same system. The equation for the dynamical Ising model is recovered in the classical limit. We also check the validity of the static approximation by making use of computer simulations for finite size systems and discuss several possible extensions of our approach to disordered spin systems for statistical-mechanical informatics. Especially, we shall use our procedure to evaluate the decoding process of Bayesian image restoration. With the assistance of the concept of dynamical replica theory (the DRT), we derive the zero-temperature flow equation of image restoration measure showing some 'non-monotonic' behaviour in its time evolution.

  12. Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2003-01-01

    for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum mechanical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction...

  13. Method of hyperspherical functions in a few-body quantum mechanics

    International Nuclear Information System (INIS)

    Dzhibuti, R.I.; Krupennikova, N.B.

    1984-01-01

    A new method for solving a few-body problem in quantum mechanics based on the expansion of the wave function of many-particle system in terms of basis hyperspherical functions is outlined in the monograph. This method gives the possibility to obtain important results in nuclear physics. A materials of general character is presented which can be useful when considering a few-body problem in atomic and molecular physics as well as in elementary particle physics. The paper deals with the theory of hyperspherical functions and the method of expansion in terms of hyperspherical functions basis can be formally considered as a certain generalization of the partial expansion method in the two-body problem. The Raynal-Revai theory is stated for the three-body problem and coe-- fficients of unitary transformations for four-particle hyperspherical function coefficients are introduced. Five-particle hyperspherical functions are introduced and an attempt of generalization of the theory for the systems With any number of particles has been made. The rules of plotting symmetrized hyperspherical functions for three and four identical particles are given. Also described is the method of expansion in terms of hyperspherical functions basis in the coordinate and impulse representations for discrete and continuous spectrum, respectively

  14. Solving the economic dispatch problem with a modified quantum-behaved particle swarm optimization method

    International Nuclear Information System (INIS)

    Sun Jun; Fang Wei; Wang Daojun; Xu Wenbo

    2009-01-01

    In this paper, a modified quantum-behaved particle swarm optimization (QPSO) method is proposed to solve the economic dispatch (ED) problem in power systems, whose objective is to simultaneously minimize the generation cost rate while satisfying various equality and inequality constraints. The proposed method, denoted as QPSO-DM, combines the QPSO algorithm with differential mutation operation to enhance the global search ability of the algorithm. Many nonlinear characteristics of the generator, such as ramp rate limits, prohibited operating zones, and nonsmooth cost functions are considered when the proposed method is used in practical generator operation. The feasibility of the QPSO-DM method is demonstrated by three different power systems. It is compared with the QPSO, the differential evolution (DE), the particle swarm optimization (PSO), and the genetic algorithm (GA) in terms of the solution quality, robustness and convergence property. The simulation results show that the proposed QPSO-DM method is able to obtain higher quality solutions stably and efficiently in the ED problem than any other tested optimization algorithm.

  15. Solving the economic dispatch problem with a modified quantum-behaved particle swarm optimization method

    Energy Technology Data Exchange (ETDEWEB)

    Jun Sun; Wei Fang; Daojun Wang; Wenbo Xu [School of Information Technology, Jiangnan Univ., Wuxi, Jiangsu 214122 (China)

    2009-12-15

    In this paper, a modified quantum-behaved particle swarm optimization (QPSO) method is proposed to solve the economic dispatch (ED) problem in power systems, whose objective is to simultaneously minimize the generation cost rate while satisfying various equality and inequality constraints. The proposed method, denoted as QPSO-DM, combines the QPSO algorithm with differential mutation operation to enhance the global search ability of the algorithm. Many nonlinear characteristics of the generator, such as ramp rate limits, prohibited operating zones, and nonsmooth cost functions are considered when the proposed method is used in practical generator operation. The feasibility of the QPSO-DM method is demonstrated by three different power systems. It is compared with the QPSO, the differential evolution (DE), the particle swarm optimization (PSO), and the genetic algorithm (GA) in terms of the solution quality, robustness and convergence property. The simulation results show that the proposed QPSO-DM method is able to obtain higher quality solutions stably and efficiently in the ED problem than any other tested optimization algorithm. (author)

  16. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)

    2016-07-28

    Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.

  17. An equilibrium for frustrated quantum spin systems in the stochastic state selection method

    International Nuclear Information System (INIS)

    Munehisa, Tomo; Munehisa, Yasuko

    2007-01-01

    We develop a new method to calculate eigenvalues in frustrated quantum spin models. It is based on the stochastic state selection (SSS) method, which is an unconventional Monte Carlo technique that we have investigated in recent years. We observe that a kind of equilibrium is realized under some conditions when we repeatedly operate a Hamiltonian and a random choice operator, which is defined by stochastic variables in the SSS method, to a trial state. In this equilibrium, which we call the SSS equilibrium, we can evaluate the lowest eigenvalue of the Hamiltonian using the statistical average of the normalization factor of the generated state. The SSS equilibrium itself has already been observed in unfrustrated models. Our study in this paper shows that we can also see the equilibrium in frustrated models, with some restriction on values of a parameter introduced in the SSS method. As a concrete example, we employ the spin-1/2 frustrated J 1 -J 2 Heisenberg model on the square lattice. We present numerical results on the 20-, 32-, and 36-site systems, which demonstrate that statistical averages of the normalization factors reproduce the known exact eigenvalue to good precision. Finally, we apply the method to the 40-site system. Then we obtain the value of the lowest energy eigenvalue with an error of less than 0.2%

  18. Qualidade de vida de pessoas colostomizadas com e sem uso de métodos de controle intestinal Calidad de vida de personas colostomizadas con o sin uso de métodos de control intestinal Quality of life of the colostomized person with or without use of methods of bowel control

    Directory of Open Access Journals (Sweden)

    Isabel Umbelina Ribeiro Cesaretti

    2010-02-01

    Full Text Available OBJETIVO: Avaliar e comparar a qualidade de vida (QV de pessoas colostomizadas que utilizam e não utilizam os métodos de controle intestinal (MCI, ou seja, a irrigação e o sistema oclusor da colostomia, considerando a hipótese de que aquelas que os utilizam têm melhor QV. Método: O estudo foi desenvolvido no Ambulatório do Hospital Heliópolis, após a aprovação do projeto pelo Comitê de Ética, usando o WHOQoL-abreviado. A amostra foi constituída de dois grupos: 50 pessoas colostomizadas usando os dois MCI e 50, sem os MCI. Resultados: A QV do Grupo com MCI foi significativamente melhor em todos os Domínios e na QV Geral do que daquelas do Grupo sem MCI. Conclusão: O estudo confirmou a hipótese de que a QV do Grupo com MCI é melhor do que a do Grupo sem MCI.OBJETIVO: Evaluar y comparar la calidad de vida (CV de las personas colostomizadas, con y sin el uso de los métodos de control intestinal (MCI, es decir, la irrigación y el sistema obturador de la colostomia, teniendo en cuenta la hipótesis de que aquellas que los utilizan tienen mejor CV. Método: El estudio fue llevado a cabo en el Ambulatorio del Hospital Heliópolis después de la aprobación del proyecto por lo Comité de Ética, usando el WHOQoL-bref. La muestra fue constituida de dos grupos: 50 personas colostomizadas usando los dos MCI y 50, sin los MCI. Resultados: Las personas del Grupo con MCI tenían CV perceptiblemente mejor, siendo eso observado en todos los Dominios y en la CV General, que aquellas del Grupo sin MCI. Conclusión: El estudio confirmo la hipótesis que la CV del Grupo con MCI es mejor que la del Grupo sin MCI.OBJECTIVE: To evaluate and to compare the quality of life (QoL of colostomy people, using or not using the bowel control methods (BCM, in other words, the colostomy irrigation and the plug system, considering the hypothesis that people who used them had better QoL. Method: This study was carried out in the Heliópolis Hospital Outpatient

  19. Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods

    International Nuclear Information System (INIS)

    Bajdich, Michal; Kolorenc, Jindrich; Mitas, Lubos; Reynolds, P.J.

    2010-01-01

    We discuss the importance of the fermion nodes for the quantum Monte Carlo (QMC) methods and find two cases of the exact nodes. We describe the structure of the generalized pairing wave functions in Pfaffian antisymmetric form and demonstrate their equivalency with certain class of configuration interaction wave functions. We present the QMC calculations of a model fermion system at unitary limit. We find the system to have the energy of E = 0.425Efree and the condensate fraction of = 0.48. Further we also perform the QMC calculations of the potential energy surface and the electric dipole moment along that surface of the LiSr molecule. We estimate the vibrationally averaged dipole moment to be D =0 = 0.4(2).

  20. Synthesis of SnS nanoparticles by SILAR method for quantum dot-sensitized solar cells.

    Science.gov (United States)

    Tsukigase, Hiroki; Suzuki, Yoshikazu; Berger, Marie-Hélène; Sagawa, Takashi; Yoshikawa, Susumu

    2011-03-01

    SnS-sensitized TiO2 electrodes were applied in quantum dot-sensitized solar cells (QDSSCs) which are environmentally more favorable than conventional Cd or Pb-chalcogenide-sensitized electrodes. SnS nanoparticles were well-distributed over the surface of TiO2 nanoparticles by the successive ionic layer adsorption and reaction (SILAR) method. Deposited SnS nanoparticles had diameter about 3 nm. Under AM1.5 irradiation with 100 mW/cm2 light intensity (at 1 sun), the energy conversion efficiency of obtained cells reached a value of 0.21% (0.25 cm2) at SILAR coating cycles of 5. In addition, the photovoltaic performance was improved by additional ZnS coating on the surface of SnS-sensitized TiO2 electrodes.

  1. Room-temperature quantum noise limited spectrometry and methods of the same

    Science.gov (United States)

    Stevens, Charles G.; Tringe, Joseph W.; Cunningham, Christopher T.

    2018-05-15

    According to one embodiment, a heterodyne detection system for detecting light, includes: a first input aperture configured to receive first light from a scene input; a second input aperture configured to receive second light from a local oscillator input; a broadband local oscillator configured to provide the second light to the second input aperture; a dispersive element configured to disperse the first light and the second light; and a final condensing lens coupled to a detector. The final condensing lens is configured to concentrate incident light from a primary condensing lens onto the detector. The detector is configured to sense a frequency difference between the first light and the second light; and the final condensing lens comprises a plasmonic condensing lens. Methods for forming a plasmonic condensing lens to enable room temperature quantum noise limited spectrometry are also disclosed.

  2. Theoretical treatment of photodissociation of water by time-dependent quantum mechanical methods

    International Nuclear Information System (INIS)

    Weide, K.

    1993-01-01

    An algorithm for wavepacket propagation, based on Kosloff's method of expansion of the time evolution operator in terms of Chebychev polynomials, and some details of its implementation are described. With the programs developed, quantum-mechanical calculations for up to three independent molecular coordinates are possible and feasible and therefore photodissociation of non-rotating triatomic molecules can be treated exactly. The angular degree of freedom here is handled by expansion in terms of free diatomic rotor states. The time-dependent wave packet picture is compared with the more traditional view of stationary wave functions, and both are used to interpret computational results where appropriate. Two-dimensional calculations have been performed to explain several experimental observations about water photodissociation. All calculations are based on ab initio potential energy surfaces, and it is explained in each case why it is reasonable to neglect the third degree of freedom. Many experimental results are reproduced quantitatively. (orig.) [de

  3. Description of two-proton radioactivity by the methods of the quantum theory of ternary fission

    International Nuclear Information System (INIS)

    Kadmenskij, S.G.

    2005-01-01

    Two-proton decay of spherical nuclei has been investigated on the base of the formalism of quantum mechanical theory of ternary fission. The suggested method of construction of partial two-proton-decay-width amplitudes and of asymptotics of the decaying nucleus wave functions allows to solve a problem of two-proton radioactivity description without the traditionally used in R-matrix approaches laborious sewing procedure for internal and external parent nucleus wave functions in three-body scheme. In the frame of diagonal approximation, the wave-function structure for Cooper pair of two emitted protons in parent nucleus was analyzed as well as the behavior of the wave function describing potential scattering of two-proton-decay products with taking into account decay channel coupling and properties of interaction potentials between these products [ru

  4. Efficient quantum-classical method for computing thermal rate constant of recombination: application to ozone formation.

    Science.gov (United States)

    Ivanov, Mikhail V; Babikov, Dmitri

    2012-05-14

    Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

  5. Coping with the node problem in quantum hydrodynamics: The covering function method

    International Nuclear Information System (INIS)

    Babyuk, Dmytro; Wyatt, Robert E.

    2004-01-01

    A conceptually simple approach, the covering function method (CFM), is developed to cope with the node problem in the hydrodynamic formulation of quantum mechanics. As nodes begin to form in a scattering wave packet (detected by a monitor function), a nodeless covering wave function is added to it yielding a total function that is also nodeless. Both local and global choices for the covering function are described. The total and covering functions are then propagated separately in the hydrodynamic picture. At a later time, the actual wave function is recovered from the two propagated functions. The results obtained for Eckart barrier scattering in one dimension are in excellent agreement with exact results, even for very long propagation times t=1.2 ps. The capability of the CFM is also demonstrated for multidimensional propagation of a vibrationally excited wave packet

  6. Quantum Statistical Mechanics on a Quantum Computer

    NARCIS (Netherlands)

    Raedt, H. De; Hams, A.H.; Michielsen, K.; Miyashita, S.; Saito, K.; Saito, E.

    2000-01-01

    We describe a simulation method for a quantum spin model of a generic, general purpose quantum computer. The use of this quantum computer simulator is illustrated through several implementations of Grover’s database search algorithm. Some preliminary results on the stability of quantum algorithms

  7. Quantum arithmetic with the Quantum Fourier Transform

    OpenAIRE

    Ruiz-Perez, Lidia; Garcia-Escartin, Juan Carlos

    2014-01-01

    The Quantum Fourier Transform offers an interesting way to perform arithmetic operations on a quantum computer. We review existing Quantum Fourier Transform adders and multipliers and propose some modifications that extend their capabilities. Among the new circuits, we propose a quantum method to compute the weighted average of a series of inputs in the transform domain.

  8. Photoluminescence of ZnS: Mn quantum dot by hydrothermal method

    Directory of Open Access Journals (Sweden)

    Yun Hu

    2018-01-01

    Full Text Available ZnS: Mn quantum dots (QDs with the average grain size from 4.2 to 7.2 nm were synthesized by a hydrothermal method. All samples were cubic zinc blende structure (β-ZnS measured using X-ray diffraction (XRD. And the main diffraction peaks of ZnS: Mn shifted slightly towards higher angle in comparison with the intrinsic ZnS because of the substitution of Mn2+ for Zn2+. Due to the small grain size (4-7 nm effect, the poor dispersion and serious reunion phenomenon for the samples were observed from transmission electron microscopy (TEM. ZnS: Mn QDs had four peaks centered at 466, 495, 522, and 554 nm, respectively, in the photoluminescence (PL spectra, in which the band at 554 nm absent in the intrinsic ZnS: Mn is attributed to the doping of Mn2+ in the lattice sites. As the concentration of Mn2+ increasing from 0% to 0.6 at%, the intensity of the PL emission also increased. But the concentration reached 0.9 at%, quenching of PL emission occurred. The peak in ZnS: Mn QDs observed at 490 cm-1 was originated from the stretching vibration of the Mn–O bonds in the Fourier transform infrared (FTIR spectra. And the small changes about this peak compared with the previous reports at 500 cm-1 can be attributed to the formation of quantum dots. This method we utilized to synthesize ZnS: Mn QDs is very simple, low cost, and applicable for other semiconductor QD materials.

  9. A sol-gel method for preparing ZnO quantum dots with strong blue emission

    International Nuclear Information System (INIS)

    Chen Zhong; Li Xiaoxia; Du Guoping; Chen Nan; Suen, Andy Y.M.

    2011-01-01

    ZnO quantum dots (QDs) with strong blue emission have been successfully synthesized by sol-gel method, and their crystal structures, sizes, and photoluminescence properties were characterized by X-ray diffractometer, scanning electron microscope, and ultraviolet-visible spectroscopy. It has been found that ZnO QDs had a hexagonal wurtzite crystal structure, and their average diameter was about 16.0-32.2 nm. Both the reaction time and temperature were found to have a strong influence on the average size and photoluminescence properties of ZnO QDs. Longer reaction time and higher reaction temperature resulted in larger average size for ZnO QDs. It has been shown that at reaction temperature 60 deg. C the emission intensity for ZnO QDs increased first with reaction time before 7 h and then decreased after 7 h. For the same reaction time 7 h, ZnO QDs synthesized at 60 deg. C showed the strongest emission intensity. It was found that annealing in nitrogen, vacuum, and air all resulted in an increase of the size of ZnO QDs and a reduction in their photoluminescence. The dependence of the size and properties of ZnO QDs on the reaction parameters as well as the annealing conditions has been discussed. - Highlights: → ZnO quantum dots (QDs) with strong blue emission were prepared by sol-gel method. → ZnO QDs had a pure spectral blue with the chromaticity coordinates (0.166, 0.215). → Optimal reaction time and temperature were 7 h and 60 deg. C, respectively.

  10. Judeo - Igbo traditional religious conception of sin: socio – religious ...

    African Journals Online (AJOL)

    Theword sin ismore of a religious termthan ordinary. It is basically an action of defiance. That is, an action through which one deviates from the correct way or through which one misses the mark. This paper looked at how the Jews of theOld andNewTestament periods understood the concept of sin in their society.

  11. Sin, Punishment And Forgiveness In Ancient Greek Religion: A ...

    African Journals Online (AJOL)

    This paper looks in particular at the special sin of hubris in ancient Greek religious thought. It examines what constitutes hubris and some cases in which hubris has been committed and punished. It demonstrates with examples that hubris is an unforgivable sin in ancient Greek religion and examines the reasons for this ...

  12. THE HEIDELBERG CATECHISM ON HUMAN SIN AND MISERY

    African Journals Online (AJOL)

    Produced by SUN MeDIA Bloemfontein .... invites us to look at sin in terms of our fundamental alienation from God. And if sin-talk is therefore ..... the social structures created by the human race, but that we nevertheless have a measure of free ...

  13. Misattribution, false recognition and the sins of memory.

    OpenAIRE

    Schacter, D L; Dodson, C S

    2001-01-01

    Memory is sometimes a troublemaker. Schacter has classified memory's transgressions into seven fundamental 'sins': transience, absent-mindedness, blocking, misattribution, suggestibility, bias and persistence. This paper focuses on one memory sin, misattribution, that is implicated in false or illusory recognition of episodes that never occurred. We present data from cognitive, neuropsychological and neuroimaging studies that illuminate aspects of misattribution and false recognition. We firs...

  14. Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

    Science.gov (United States)

    Basire, Marie; Borgis, Daniel; Vuilleumier, Rodolphe

    2013-08-14

    Langevin dynamics coupled to a quantum thermal bath (QTB) allows for the inclusion of vibrational quantum effects in molecular dynamics simulations at virtually no additional computer cost. We investigate here the ability of the QTB method to reproduce the quantum Wigner distribution of a variety of model potentials, designed to assess the performances and limits of the method. We further compute the infrared spectrum of a multidimensional model of proton transfer in the gas phase and in solution, using classical trajectories sampled initially from the Wigner distribution. It is shown that for this type of system involving large anharmonicities and strong nonlinear coupling to the environment, the quantum thermal bath is able to sample the Wigner distribution satisfactorily and to account for both zero point energy and tunneling effects. It leads to quantum time correlation functions having the correct short-time behavior, and the correct associated spectral frequencies, but that are slightly too overdamped. This is attributed to the classical propagation approximation rather than the generation of the quantized initial conditions themselves.

  15. A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

    Science.gov (United States)

    Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

    2015-01-01

    Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.

  16. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    Science.gov (United States)

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

  17. Differential regularization and renormalization: a new method of calculation in quantum field theory

    International Nuclear Information System (INIS)

    Freedman, D.Z.; Johnson, K.; Latorre, J.I.

    1992-01-01

    Most primitively divergent Feynman diagrams are well defined in x-space but too singular at short distances for transformation to p-space. A new method of regularization is developed in which singular functions are written as derivatives of less singular functions which contain a logarithmic mass scale. The Fourier transform is then defined by formal integration by parts. The procedure is extended to graphs with divergent subgraphs. No explicit cutoff or counterterms are required, and the method automatically delivers renormalized amplitudes which satisfy Callan-Symanzik equations. These features are thoroughly explored in massless φ 4 theory through 3-loop order, and the method yields explicit functional forms for all amplitudes with less difficulty than conventional methods which use dimensional regularization in p-space. The procedure also appears to be compatible with gauge invariance and the chiral structure of the standard model. This aspect is tested in extensive 1-loop calculations which include the Ward identity in quantum electrodynamics, the chiral anomaly, and the background field algorithm in non-abelian gauge theories. (orig.)

  18. Equivalent Method of Solving Quantum Efficiency of Reflection-Mode Exponential Doping GaAs Photocathode

    International Nuclear Information System (INIS)

    Jun, Niu; Zhi, Yang; Ben-Kang, Chang

    2009-01-01

    The mathematical expression of the electron diffusion and drift length L DE of exponential doping photocathode is deduced. In the quantum efficiency equation of the reffection-mode uniform doping cathode, substituting L DE for L D , the equivalent quantum efficiency equation of the reffection-mode exponential doping cathode is obtained. By using the equivalent equation, theoretical simulation and experimental analysis shows that the equivalent index formula and formula-doped cathode quantum efficiency results in line. The equivalent equation avoids complicated calculation, thereby simplifies the process of solving the quantum efficiency of exponential doping photocathode

  19. Interfacing external quantum devices to a universal quantum computer.

    Directory of Open Access Journals (Sweden)

    Antonio A Lagana

    Full Text Available We present a scheme to use external quantum devices using the universal quantum computer previously constructed. We thereby show how the universal quantum computer can utilize networked quantum information resources to carry out local computations. Such information may come from specialized quantum devices or even from remote universal quantum computers. We show how to accomplish this by devising universal quantum computer programs that implement well known oracle based quantum algorithms, namely the Deutsch, Deutsch-Jozsa, and the Grover algorithms using external black-box quantum oracle devices. In the process, we demonstrate a method to map existing quantum algorithms onto the universal quantum computer.

  20. How to compute isomerization energies of organic molecules with quantum chemical methods.

    Science.gov (United States)

    Grimme, Stefan; Steinmetz, Marc; Korth, Martin

    2007-03-16

    The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (computational thermochemistry methods.

  1. The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Feng; Ren, Yinghui; Bian, Wensheng, E-mail: bian@iccas.ac.cn [Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)

    2016-08-21

    The accurate time-independent quantum dynamics calculations on the ground-state tunneling splitting of malonaldehyde in full dimensionality are reported for the first time. This is achieved with an efficient method developed by us. In our method, the basis functions are customized for the hydrogen transfer process which has the effect of greatly reducing the size of the final Hamiltonian matrix, and the Lanczos method and parallel strategy are used to further overcome the memory and central processing unit time bottlenecks. The obtained ground-state tunneling splitting of 24.5 cm{sup −1} is in excellent agreement with the benchmark value of 23.8 cm{sup −1} computed with the full-dimensional, multi-configurational time-dependent Hartree approach on the same potential energy surface, and we estimate that our reported value has an uncertainty of less than 0.5 cm{sup −1}. Moreover, the role of various vibrational modes strongly coupled to the hydrogen transfer process is revealed.

  2. Bridging the gap between quantum Monte Carlo and F12-methods

    Science.gov (United States)

    Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André

    2012-06-01

    Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.

  3. Bridging the gap between quantum Monte Carlo and F12-methods

    International Nuclear Information System (INIS)

    Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André

    2012-01-01

    Graphical abstract: Tensor product approximation of pair-correlation functions: τ(x,y)≈∑ κ=1 κ u k (1) (x 1 ,y 1 )u k (2) (x 2 ,y 2 )u k (3) (x 3 ,y 3 ) Pair-correlation function τ(x,y)∣ ∣x·y∣=∣x∣∣y∣ of the He atom and corresponding tensor product approximation errors. Display Omitted - Abstract: Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.

  4. Application of the N-quantum approximation method to bound state problems

    International Nuclear Information System (INIS)

    Raychaudhuri, A.

    1977-01-01

    The N-quantum approximation (NQA) method is examined in the light of its application to bound state problems. Bound state wave functions are obtained as expansion coefficients in a truncated Haag expansion. From the equations of motion for the Heisenberg field and the NQA expansion, an equation satisfied by the wave function is derived. Two different bound state systems are considered. In one case, the bound state problem of two identical scalars by scalar exchange is analyzed using the NQA. An integral equation satisfied by the wave function is derived. In the nonrelativistic limit, the equation is shown to reduce to the Schroedinger equation. The equation is solved numerically, and the results compared with those obtained for this system by other methods. The NQA method is also applied to the bound state of two spin 1/2 particles with electromagnetic interaction. The integral equation for the wave function is shown to agree with the corresponding Bethe Salpeter equation in the nonrelativistic limit. Using the Dirac (4 x 4) matrices the wave function is expanded in terms of structure functions and the equation for the wave function is reduced to two disjoint sets of coupled equation for the structure functions

  5. A new time-frequency method to reveal quantum dynamics of atomic hydrogen in intense laser pulses: Synchrosqueezing transform

    International Nuclear Information System (INIS)

    Sheu, Yae-lin; Hsu, Liang-Yan; Wu, Hau-tieng; Li, Peng-Cheng; Chu, Shih-I

    2014-01-01

    This study introduces a new adaptive time-frequency (TF) analysis technique, the synchrosqueezing transform (SST), to explore the dynamics of a laser-driven hydrogen atom at an ab initio level, upon which we have demonstrated its versatility as a new viable venue for further exploring quantum dynamics. For a signal composed of oscillatory components which can be characterized by instantaneous frequency, the SST enables rendering the decomposed signal based on the phase information inherited in the linear TF representation with mathematical support. Compared with the classical type of TF methods, the SST clearly depicts several intrinsic quantum dynamical processes such as selection rules, AC Stark effects, and high harmonic generation

  6. Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.

    Science.gov (United States)

    Tvaroška, Igor

    2015-02-11

    Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Classical Optical Transforms Studied in the Context of Quantum Optics via the Route of Developing Dirac's Symbolic Method

    Science.gov (United States)

    Fan, Hong-Yi; Lu, Hai-Liang

    Via the route of developing Dirac's symbolic method and following Dirac's assertion: "⋯ for a quantum dynamic system that has a classical analogue, unitary transformation in the quantum theory is the analogue of contact transformation in the classical theory", we find the generalized Fresnel operator (GFO) corresponding to the generalized Fresnel transform (GFT) in classical optics. We derive GFO's normal product form and its canonical coherent state representation and find that GFO is the loyal representation of symplectic group multiplication rule. We show that GFT is just the transformation matrix element of GFO in the coordinate representation such that two successive GFTs is still a GFT. The ABCD rule of the Gaussian beam propagation is directly demonstrated in quantum optics. With the aid of entangled state representation the entangled Fresnel transform is proposed; new eigenfunctions of the complex fractional Fourier transform and fractional Hankel transform are obtained; the two-variable Hermite eigenmodes of light propagation are used in studying the Talbot effect in quadratic-index media; the complex wavelet transform and the condition of mother wavelet are studied in the context of quantum optics too. Moreover, quantum optical version of classical z-transforms is obtained on the basis of the eigenvector of creation operator. Throughout our discussions, the coherent state, squeezing operators and the technique of integration within an ordered product (IWOP) of operators are fully used.

  8. Instantons and large N an introduction to non-perturbative methods in quantum field theory

    CERN Document Server

    Marino, Marcos

    2015-01-01

    This highly pedagogical textbook for graduate students in particle, theoretical and mathematical physics, explores advanced topics of quantum field theory. Clearly divided into two parts; the first focuses on instantons with a detailed exposition of instantons in quantum mechanics, supersymmetric quantum mechanics, the large order behavior of perturbation theory, and Yang-Mills theories, before moving on to examine the large N expansion in quantum field theory. The organised presentation style, in addition to detailed mathematical derivations, worked examples and applications throughout, enables students to gain practical experience with the tools necessary to start research. The author includes recent developments on the large order behaviour of perturbation theory and on large N instantons, and updates existing treatments of classic topics, to ensure that this is a practical and contemporary guide for students developing their understanding of the intricacies of quantum field theory.

  9. SIN3A mutations are rare in men with azoospermia.

    Science.gov (United States)

    Miyamoto, T; Koh, E; Tsujimura, A; Miyagawa, Y; Minase, G; Ueda, Y; Namiki, M; Sengoku, K

    2015-11-01

    A loss of function of the murine Sin3A gene resulted in male infertility with Sertoli cell-only syndrome (SCOS) phenotype in mice. Here, we investigated the relevance of this gene to human male infertility with azoospermia caused by SCOS. Mutation analysis of SIN3A in the coding region was performed on 80 Japanese patients. However, no variants could be detected. This study suggests a lack of association of SIN3A gene sequence variants with azoospermia caused by SCOS in humans. © 2014 Blackwell Verlag GmbH.

  10. Operability of glioblastomas: "sins of action" versus "sins of non-action".

    Science.gov (United States)

    Ferroli, Paolo; Schiariti, Marco; Finocchiaro, Gaetano; Salmaggi, Andrea; Castiglione, Melina; Acerbi, Francesco; Tringali, Giovanni; Farinotti, Mariangela; Broggi, Morgan; Roberto, Cordella; Maccagnano, Elio; Broggi, Giovanni

    2013-12-01

    Despite prognosis of glioblastomas is still poor, mounting evidence suggests that more extensive surgical resections are associated with longer life expectancy. However, the surgical indications, at present, are far from uniform and the concept of operability is extremely surgeon-dependant. The results of glioblastoma resection in 104 patients operated on between March 2005 and April 2011 were reviewed with the aim to shed some light on the limits between 'sins of action' (operating upon complex tumors causing a permanent severe deficit) and 'sins of non-action' (considering inoperable tumors that can be resected with good results). Fifty-five patients (54.4 %) (Group 1) presented with a 'disputable' surgical indication because of one or more of the following clinico-radiological aspects: involvement of motor and language areas (39.4 %), deep location (7.7 %), corpus callosum infiltration (13.4 %), or major vessels encasement (8.6 %). Forty-six (42.5 %) patients (Group 2) presented with an 'indisputable' surgical indication (readily accessible tumors in non-eloquent areas). Overall mortality was 2.9 %. The mean overall survival was 19.8 months and not significantly different in the two Groups (20.4 Group 2 and 19.5 months for Group 1; p = 0.7). Patients with GTR and <72 years had a longer survival (p = 0.004 and 0.03, respectively). Seventy patients (69.3 %) showed an uneventful post-operative course, without statistical significance difference between Group 1 and 2. The gross total removal of glioblastoma with many complexities (Group 1) was found to be feasible with acceptable mortality, morbidity and long-term survival rates.

  11. Direct method for measuring and witnessing quantum entanglement of arbitrary two-qubit states through Hong-Ou-Mandel interference

    Science.gov (United States)

    Bartkiewicz, Karol; Chimczak, Grzegorz; Lemr, Karel

    2017-02-01

    We describe a direct method for experimental determination of the negativity of an arbitrary two-qubit state with 11 measurements performed on multiple copies of the two-qubit system. Our method is based on the experimentally accessible sequences of singlet projections performed on up to four qubit pairs. In particular, our method permits the application of the Peres-Horodecki separability criterion to an arbitrary two-qubit state. We explicitly demonstrate that measuring entanglement in terms of negativity requires three measurements more than detecting two-qubit entanglement. The reported minimal set of interferometric measurements provides a complete description of bipartite quantum entanglement in terms of two-photon interference. This set is smaller than the set of 15 measurements needed to perform a complete quantum state tomography of an arbitrary two-qubit system. Finally, we demonstrate that the set of nine Makhlin's invariants needed to express the negativity can be measured by performing 13 multicopy projections. We demonstrate both that these invariants are a useful theoretical concept for designing specialized quantum interferometers and that their direct measurement within the framework of linear optics does not require performing complete quantum state tomography.

  12. Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

    Science.gov (United States)

    Tubman, Norm; Whaley, Birgitta

    The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

  13. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

    Science.gov (United States)

    Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

    2017-02-28

    The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

  14. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

    Science.gov (United States)

    Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

    2018-05-30

    Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  15. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

    Directory of Open Access Journals (Sweden)

    Xin-Ping Wu

    2018-05-01

    Full Text Available Combined quantum mechanical and molecular mechanical (QM/MM methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  16. Supersymmetric quantum mechanics method for the Fokker-Planck equation with applications to protein folding dynamics

    Science.gov (United States)

    Polotto, Franciele; Drigo Filho, Elso; Chahine, Jorge; Oliveira, Ronaldo Junio de

    2018-03-01

    This work developed analytical methods to explore the kinetics of the time-dependent probability distributions over thermodynamic free energy profiles of protein folding and compared the results with simulation. The Fokker-Planck equation is mapped onto a Schrödinger-type equation due to the well-known solutions of the latter. Through a semi-analytical description, the supersymmetric quantum mechanics formalism is invoked and the time-dependent probability distributions are obtained with numerical calculations by using the variational method. A coarse-grained structure-based model of the two-state protein Tm CSP was simulated at a Cα level of resolution and the thermodynamics and kinetics were fully characterized. Analytical solutions from non-equilibrium conditions were obtained with the simulated double-well free energy potential and kinetic folding times were calculated. It was found that analytical folding time as a function of temperature agrees, quantitatively, with simulations and experiments from the literature of Tm CSP having the well-known 'U' shape of the Chevron Plots. The simple analytical model developed in this study has a potential to be used by theoreticians and experimentalists willing to explore, quantitatively, rates and the kinetic behavior of their system by informing the thermally activated barrier. The theory developed describes a stochastic process and, therefore, can be applied to a variety of biological as well as condensed-phase two-state systems.

  17. Quantum group and quantum symmetry

    International Nuclear Information System (INIS)

    Chang Zhe.

    1994-05-01

    This is a self-contained review on the theory of quantum group and its applications to modern physics. A brief introduction is given to the Yang-Baxter equation in integrable quantum field theory and lattice statistical physics. The quantum group is primarily introduced as a systematic method for solving the Yang-Baxter equation. Quantum group theory is presented within the framework of quantum double through quantizing Lie bi-algebra. Both the highest weight and the cyclic representations are investigated for the quantum group and emphasis is laid on the new features of representations for q being a root of unity. Quantum symmetries are explored in selected topics of modern physics. For a Hamiltonian system the quantum symmetry is an enlarged symmetry that maintains invariance of equations of motion and allows a deformation of the Hamiltonian and symplectic form. The configuration space of the integrable lattice model is analyzed in terms of the representation theory of quantum group. By means of constructing the Young operators of quantum group, the Schroedinger equation of the model is transformed to be a set of coupled linear equations that can be solved by the standard method. Quantum symmetry of the minimal model and the WZNW model in conformal field theory is a hidden symmetry expressed in terms of screened vertex operators, and has a deep interplay with the Virasoro algebra. In quantum group approach a complete description for vibrating and rotating diatomic molecules is given. The exact selection rules and wave functions are obtained. The Taylor expansion of the analytic formulas of the approach reproduces the famous Dunham expansion. (author). 133 refs, 20 figs

  18. Reply to Comment on 'Excited states in the infinite quantum lens potential: conformal mapping and moment quantization methods'

    International Nuclear Information System (INIS)

    RodrIguez, Arezky H; Handy, Carlos R; Trallero-Giner, C

    2004-01-01

    The suitability of conformal transformation (CT) analysis, and the eigenvalue moment method (EMM), for determining the eigenenergies and eigenfunctions of a quantum particle confined within a lens geometry, is reviewed and compared to the recent results by Even and Loualiche (2003 J. Phys.: Condens. Matter 15 8465). It is shown that CT and EMM define two accurate and versatile analytical/computational methods relevant to lens shaped regions of varying geometrical aspect ratios. (reply)

  19. Quantum magnetism

    CERN Document Server

    Richter, Johannes; Farnell, Damian; Bishop, Raymod

    2004-01-01

    The investigation of magnetic systems where quantum effects play a dominant role has become a very active branch of solid-state-physics research in its own right. The first three chapters of the "Quantum Magnetism" survey conceptual problems and provide insights into the classes of systems considered, namely one-dimensional, two-dimensional and molecular magnets. The following chapters introduce the methods used in the field of quantum magnetism, including spin wave analysis, exact diagonalization, quantum field theory, coupled cluster methods and the Bethe ansatz. The book closes with a chapter on quantum phase transitions and a contribution that puts the wealth of phenomena into the context of experimental solid-state physics. Closing a gap in the literature, this volume is intended both as an introductory text at postgraduate level and as a modern, comprehensive reference for researchers in the field.

  20. Omission and other sins: Tracking the quality of online machine ...

    African Journals Online (AJOL)

    Omission and other sins: Tracking the quality of online machine translation output over four years. ... Journal Home > Vol 46 (2016) > ... We believe users should be made aware of the risks they unknowingly take when using online MT.

  1. SINS/CNS Nonlinear Integrated Navigation Algorithm for Hypersonic Vehicle

    Directory of Open Access Journals (Sweden)

    Yong-jun Yu

    2015-01-01

    Full Text Available Celestial Navigation System (CNS has characteristics of accurate orientation and strong autonomy and has been widely used in Hypersonic Vehicle. Since the CNS location and orientation mainly depend upon the inertial reference that contains errors caused by gyro drifts and other error factors, traditional Strap-down Inertial Navigation System (SINS/CNS positioning algorithm setting the position error between SINS and CNS as measurement is not effective. The model of altitude azimuth, platform error angles, and horizontal position is designed, and the SINS/CNS tightly integrated algorithm is designed, in which CNS altitude azimuth is set as measurement information. GPF (Gaussian particle filter is introduced to solve the problem of nonlinear filtering. The results of simulation show that the precision of SINS/CNS algorithm which reaches 130 m using three stars is improved effectively.

  2. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  3. THE POSTERIOR DISTRIBUTION OF sin(i) VALUES FOR EXOPLANETS WITH MT sin(i) DETERMINED FROM RADIAL VELOCITY DATA

    International Nuclear Information System (INIS)

    Ho, Shirley; Turner, Edwin L.

    2011-01-01

    Radial velocity (RV) observations of an exoplanet system giving a value of M T sin(i) condition (i.e., give information about) not only the planet's true mass M T but also the value of sin(i) for that system (where i is the orbital inclination angle). Thus, the value of sin(i) for a system with any particular observed value of M T sin(i) cannot be assumed to be drawn randomly from a distribution corresponding to an isotropic i distribution, i.e., the presumptive prior distribution. Rather, the posterior distribution from which it is drawn depends on the intrinsic distribution of M T for the exoplanet population being studied. We give a simple Bayesian derivation of this relationship and apply it to several 'toy models' for the intrinsic distribution of M T , on which we have significant information from available RV data in some mass ranges but little or none in others. The results show that the effect can be an important one. For example, even for simple power-law distributions of M T , the median value of sin(i) in an observed RV sample can vary between 0.860 and 0.023 (as compared to the 0.866 value for an isotropic i distribution) for indices of the power law in the range between -2 and +1, respectively. Over the same range of indices, the 95% confidence interval on M T varies from 1.0001-2.405 (α = -2) to 1.13-94.34 (α = +2) times larger than M T sin(i) due to sin(i) uncertainty alone. More complex, but still simple and plausible, distributions of M T yield more complicated and somewhat unintuitive posterior sin(i) distributions. In particular, if the M T distribution contains any characteristic mass scale M c , the posterior sin(i) distribution will depend on the ratio of M T sin(i) to M c , often in a non-trivial way. Our qualitative conclusion is that RV studies of exoplanets, both individual objects and statistical samples, should regard the sin(i) factor as more than a 'numerical constant of order unity' with simple and well-understood statistical

  4. The seven sins in academic behavior in the natural sciences.

    Science.gov (United States)

    van Gunsteren, Wilfred F

    2013-01-02

    "Seven deadly sins" in modern academic research and publishing can be condensed into a list ranging from poorly described experimental or computational setups to falsification of data. This Essay describes these sins and their ramifications, and serves as a code of best practice for researchers in their quest for scientific truth. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

  6. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Hartono, Albert; Lu, Qingda; Henretty, Thomas; Krishnamoorthy, Sriram; Zhang, Huaijian; Baumgartner, Gerald; Bernholdt, David E.; Nooijen, Marcel; Pitzer, Russell M.; Ramanujam, J.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations such as minimization of cache misses and utilization of multimedia vector instructions are discussed. A library for efficient index permutation of multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

  7. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Krishnamoorthy, Sriram; Bernholdt, David E.; Pitzer, R.M.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness.

  8. Eigenfunction method and mass operator in the quantum electrodynamics of a constant field

    International Nuclear Information System (INIS)

    Ritus, V.I.

    1978-01-01

    A method is presented for the calculation of radiative effects in the quantum electrodynamics of an intense constant field. It is based on the application of the mass operator eigenfunctions and on diagonalization of the operator. A compact expression for the proper value of the electron mass operator in an arbitrary constant field and the corresponding elastic scattering amplitude are found. The imaginary part of the amplitude determines the decay rate of various states of the electron in the field; the real part contains the mass shift and the anomalous magnetic and electric moments as functions of the field and electron momentum. THe anomalous electric moment which arises in a field with a pseudoscalar EH not equal to 0 and the anomalous magnetic moment in an electric field which tends to the double Schwinger value with increase of the field strength are found and investigated in detail as are the mass shift and decay rate of the ground state of an electron in an electric field. In a weak field the mass shift contains the linear with respect to the field modulus classical term which characterizes the effect of acceleration on the structure of electron

  9. Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods

    Science.gov (United States)

    Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

    2015-11-01

    Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.

  10. Approximate method for treating dispersion in one-way quantum channels

    International Nuclear Information System (INIS)

    Stace, T. M.; Wiseman, H. M.

    2006-01-01

    Coupling the output of a source quantum system into a target quantum system is easily treated by cascaded systems theory if the intervening quantum channel is dispersionless. However, dispersion may be important in some transfer protocols, especially in solid-state systems. In this paper we show how to generalize cascaded systems theory to treat such dispersion, provided it is not too strong. We show that the technique also works for fermionic systems with a low flux, and can be extended to treat fermionic systems with large flux. To test our theory, we calculate the effect of dispersion on the fidelity of a simple protocol of quantum state transfer. We find good agreement with an approximate analytical theory that had been previously developed for this example

  11. Nanostructured Quantum Dots or Dashes in Photovoltaic Devices and Methods Thereof

    Science.gov (United States)

    Raffaele, Ryne P. (Inventor); Wilt, David M. (Inventor)

    2015-01-01

    A photovoltaic device includes one or more structures, an array of at least one of quantum dots and quantum dashes, at least one groove, and at least one conductor. Each of the structures comprises an intrinsic layer on one of an n type layer and a p type layer and the other one of the n type layer and the p type layer on the intrinsic layer. The array of at least one of quantum dots and quantum dashes is located in the intrinsic layer in at least one of the structures. The groove extends into at least one of the structures and the conductor is located along at least a portion of the groove.

  12. Quantum cryptography

    International Nuclear Information System (INIS)

    Tittel, W.; Brendel, J.; Gissin, N.; Ribordy, G.; Zbinden, H.

    1999-01-01

    The principles of quantum cryptography based on non-local correlations of entanglement photons are outlined. The method of coding and decoding of information and experiments is also described. The prospects of the technique are briefly discussed. (Z.J.)

  13. Application of Quantum Process Calculus to Higher Dimensional Quantum Protocols

    Directory of Open Access Journals (Sweden)

    Simon J. Gay

    2014-07-01

    Full Text Available We describe the use of quantum process calculus to describe and analyze quantum communication protocols, following the successful field of formal methods from classical computer science. We have extended the quantum process calculus to describe d-dimensional quantum systems, which has not been done before. We summarise the necessary theory in the generalisation of quantum gates and Bell states and use the theory to apply the quantum process calculus CQP to quantum protocols, namely qudit teleportation and superdense coding.

  14. Quantum photonics

    CERN Document Server

    Pearsall, Thomas P

    2017-01-01

    This textbook employs a pedagogical approach that facilitates access to the fundamentals of Quantum Photonics. It contains an introductory description of the quantum properties of photons through the second quantization of the electromagnetic field, introducing stimulated and spontaneous emission of photons at the quantum level. Schrödinger’s equation is used to describe the behavior of electrons in a one-dimensional potential. Tunneling through a barrier is used to introduce the concept of non­locality of an electron at the quantum level, which is closely-related to quantum confinement tunneling, resonant tunneling, and the origin of energy bands in both periodic (crystalline) and aperiodic (non-crystalline) materials. Introducing the concepts of reciprocal space, Brillouin zones, and Bloch’s theorem, the determination of electronic band structure using the pseudopotential method is presented, allowing direct computation of the band structures of most group IV, group III-V, and group II-VI semiconducto...

  15. Incorporation of Mn2+ into CdSe quantum dots by chemical bath co-deposition method for photovoltaic enhancement of quantum dot-sensitized solar cells.

    Science.gov (United States)

    Zhang, Chenguang; Liu, Shaowen; Liu, Xingwei; Deng, Fei; Xiong, Yan; Tsai, Fang-Chang

    2018-03-01

    A photoelectric conversion efficiency (PCE) of 4.9% was obtained under 100 mW cm -2 illumination by quantum-dot-sensitized solar cells (QDSSCs) using a CdS/Mn : CdSe sensitizer. CdS quantum dots (QDs) were deposited on a TiO 2 mesoporous oxide film by successive ionic layer absorption and reaction. Mn 2+ doping into CdSe QDs is an innovative and simple method-chemical bath co-deposition, that is, mixing the Mn ion source with CdSe precursor solution for Mn : CdSe QD deposition. Compared with the CdS/CdSe sensitizer without Mn 2+ incorporation, the PCE was increased from 3.4% to 4.9%. The effects of Mn 2+ doping on the chemical, physical and photovoltaic properties of the QDSSCs were investigated by energy dispersive spectrometry, absorption spectroscopy, photocurrent density-voltage characteristics and electrochemical impedance spectroscopy. Mn-doped CdSe QDs in QDSSCs can obtain superior light absorption, faster electron transport and slower charge recombination than CdSe QDs.

  16. Solving ground eigenvalue and eigenfunction of spheroidal wave equation at low frequency by supersymmetric quantum mechanics method

    Institute of Scientific and Technical Information of China (English)

    Tang Wen-Lin; Tian Gui-Hua

    2011-01-01

    The spheroidal wave functions are found to have extensive applications in many branches of physics and mathematics. We use the perturbation method in supersymmetric quantum mechanics to obtain the analytic ground eigenvalue and the ground eigenfunction of the angular spheroidal wave equation at low frequency in a series form. Using this approach, the numerical determinations of the ground eigenvalue and the ground eigenfunction for small complex frequencies are also obtained.

  17. Decrease in Accuracy of a Rotational SINS Caused by its Rotary Table's Errors

    Directory of Open Access Journals (Sweden)

    Pin Lv

    2014-05-01

    Full Text Available We call a strapdown inertial navigation system (SINS that uses the rotation auto-compensation technique (which is a common method to reduce the effect of the bias errors of inertial components a ‘rotational SINS’. In a rotational SINS, the rotary table is an important component, rotating the inertial sensor assembly back and forth in azimuth to accomplish error modulation. As a consequence of the manufacturing process, errors may exist in rotary tables which decrease the navigation accuracy of rotational SINSs. In this study, the errors of rotary tables are considered in terms of installation error, wobble error and angular error, and the models of these errors are established for the rotational SINS. Next, the propagation characteristics of these errors in the rotational SINS are analysed and their effects on navigation results are discussed. Finally, the theoretical conclusions are tested by numerical simulation. This paper supplies a good reference for the development of low-cost rotational SINSs, which usually have low accuracy rotary tables and which may be used in robots, intelligent vehicles and unmanned aerial vehicles (UAVs.

  18. Un método práctico de reducción manual sin dolor para la parafimosis de larga evolución (2009- 2011 A practical method of painless manual reduction without pain for the long course paraphimosis (2009- 2011

    Directory of Open Access Journals (Sweden)

    Nelson Ponce Sandoval

    2012-03-01

    Full Text Available Introducción: la parafimosis es frecuente en los servicios de urgencia. Su reducción precoz resulta fácil, pero si los niños asisten tardíamente, puede constituir un problema. Debido a los intentos de reducción infructuosos y dolorosos, estos pacientes sufren gran carga de tensión emocional. Objetivos: describir y mostrar la aplicación de un método práctico de reducción manual sin dolor, en pacientes con parafimosis de largo tiempo de evolución. Métodos: se realizó un estudio longitudinal, prospectivo y descriptivo, de los pacientes tratados (n= 25, con diagnóstico de parafimosis de largo tiempo de evolución (+ 12 horas, en el periodo comprendido entre enero de 2009 y junio de 2011. Se les aplicó un método fundamentado en el bloqueo anestésico anular subcutáneo en la base del pene, derivada de la inervación pudenda. Se seleccionaron variables como edad, causa externa desencadenante, tratamiento conservador inicial, tiempo de demora en asistir para la reducción, y complicaciones. Se procesó la información en frecuencias absolutas y porcentajes, dando como resultado pruebas de significación para su análisis estadístico. Resultados: la manipulación brusca del prepucio por la propia madre, condicionó esta complicación en el 68 % de los menores de 5 años. Tratamientos conservadores, motivaron una demora para su reducción significativa, en el 80 % de los casos. Conclusiones: este método es bien aceptado por el paciente, le brinda una solución sin dolor, y es de fácil aplicación en los servicios de urgencias. Se evitan procederes más cruentos como la fimotomía.Introduction: the paraphimosis is frequent in emergence services. Its early reduction is easy, but if children come late it may to be a serious problem. Due to the unsuccessful and painful attempts of reduction, these patients suffer a significant charge of emotional tension. Objectives: to describe and to show the implementation of a practical method of

  19. The seven deadly sins of DNA barcoding.

    Science.gov (United States)

    Collins, R A; Cruickshank, R H

    2013-11-01

    Despite the broad benefits that DNA barcoding can bring to a diverse range of biological disciplines, a number of shortcomings still exist in terms of the experimental design of studies incorporating this approach. One underlying reason for this lies in the confusion that often exists between species discovery and specimen identification, and this is reflected in the way that hypotheses are generated and tested. Although these aims can be associated, they are quite distinct and require different methodological approaches, but their conflation has led to the frequently inappropriate use of commonly used analytical methods such as neighbour-joining trees, bootstrap resampling and fixed distance thresholds. Furthermore, the misidentification of voucher specimens can also have serious implications for end users of reference libraries such as the Barcode of Life Data Systems, and in this regard we advocate increased diligence in the a priori identification of specimens to be used for this purpose. This commentary provides an assessment of seven deficiencies that we identify as common in the DNA barcoding literature, and outline some potential improvements for its adaptation and adoption towards more reliable and accurate outcomes. © 2012 John Wiley & Sons Ltd.

  20. Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.

    Science.gov (United States)

    DeGregorio, Nicole; Iyengar, Srinivasan S

    2018-01-09

    We present two sampling measures to gauge critical regions of potential energy surfaces. These sampling measures employ (a) the instantaneous quantum wavepacket density, an approximation to the (b) potential surface, its (c) gradients, and (d) a Shannon information theory based expression that estimates the local entropy associated with the quantum wavepacket. These four criteria together enable a directed sampling of potential surfaces that appears to correctly describe the local oscillation frequencies, or the local Nyquist frequency, of a potential surface. The sampling functions are then utilized to derive a tessellation scheme that discretizes the multidimensional space to enable efficient sampling of potential surfaces. The sampled potential surface is then combined with four different interpolation procedures, namely, (a) local Hermite curve interpolation, (b) low-pass filtered Lagrange interpolation, (c) the monomial symmetrization approximation (MSA) developed by Bowman and co-workers, and (d) a modified Shepard algorithm. The sampling procedure and the fitting schemes are used to compute (a) potential surfaces in highly anharmonic hydrogen-bonded systems and (b) study hydrogen-transfer reactions in biogenic volatile organic compounds (isoprene) where the transferring hydrogen atom is found to demonstrate critical quantum nuclear effects. In the case of isoprene, the algorithm discussed here is used to derive multidimensional potential surfaces along a hydrogen-transfer reaction path to gauge the effect of quantum-nuclear degrees of freedom on the hydrogen-transfer process. Based on the decreased computational effort, facilitated by the optimal sampling of the potential surfaces through the use of sampling functions discussed here, and the accuracy of the associated potential surfaces, we believe the method will find great utility in the study of quantum nuclear dynamics problems, of which application to hydrogen-transfer reactions and hydrogen

  1. Numerical methods for atomic quantum gases with applications to Bose-Einstein condensates and to ultracold fermions

    International Nuclear Information System (INIS)

    Minguzzi, A.; Succi, S.; Toschi, F.; Tosi, M.P.; Vignolo, P.

    2004-01-01

    The achievement of Bose-Einstein condensation in ultra-cold vapours of alkali atoms has given enormous impulse to the study of dilute atomic gases in condensed quantum states inside magnetic traps and optical lattices. High-purity and easy optical access make them ideal candidates to investigate fundamental issues on interacting quantum systems. This review presents some theoretical issues which have been addressed in this area and the numerical techniques which have been developed and used to describe them, from mean-field models to classical and quantum simulations for equilibrium and dynamical properties. After an introductory overview on dilute quantum gases, both in the homogeneus state and under harmonic or periodic confinement, the article is organized in three main sections. The first concerns Bose-condensed gases at zero temperature, with main regard to the properties of the ground state in different confinements and to collective excitations and transport in the condensate. Bose-Einstein-condensed gases at finite temperature are addressed in the next section, the main emphasis being on equilibrium properties and phase transitions and on dynamical and transport properties associated with the presence of the thermal cloud. Finally, the last section is focused on theoretical and computational issues that have emerged from the efforts to drive gases of fermionic atoms and boson-fermion mixtures deep into the quantum degeneracy regime, with the aim of realizing novel superfluids from fermion pairing. The attention given in this article to methods beyond standard mean-field approaches should make it a useful reference point for future advances in these areas

  2. Understanding original antigenic sin in influenza with a dynamical system.

    Science.gov (United States)

    Pan, Keyao

    2011-01-01

    Original antigenic sin is the phenomenon in which prior exposure to an antigen leads to a subsequent suboptimal immune response to a related antigen. Immune memory normally allows for an improved and rapid response to antigens previously seen and is the mechanism by which vaccination works. I here develop a dynamical system model of the mechanism of original antigenic sin in influenza, clarifying and explaining the detailed spin-glass treatment of original antigenic sin. The dynamical system describes the viral load, the quantities of healthy and infected epithelial cells, the concentrations of naïve and memory antibodies, and the affinities of naïve and memory antibodies. I give explicit correspondences between the microscopic variables of the spin-glass model and those of the present dynamical system model. The dynamical system model reproduces the phenomenon of original antigenic sin and describes how a competition between different types of B cells compromises the overall effect of immune response. I illustrate the competition between the naïve and the memory antibodies as a function of the antigenic distance between the initial and subsequent antigens. The suboptimal immune response caused by original antigenic sin is observed when the host is exposed to an antigen which has intermediate antigenic distance to a second antigen previously recognized by the host's immune system.

  3. Quantum physics for beginners

    CERN Document Server

    Ficek, Zbigniew

    2016-01-01

    The textbook introduces students to the main ideas of quantum physics and the basic mathematical methods and techniques used in the fields of advanced quantum physics, atomic physics, laser physics, nanotechnology, quantum chemistry, and theoretical mathematics. The textbook explains how microscopic objects (particles) behave in unusual ways, giving rise to what's called quantum effects. It contains a wide range of tutorial problems from simple confidence-builders to fairly challenging exercises that provide adequate understanding of the basic concepts of quantum physics.

  4. Quantum gate decomposition algorithms.

    Energy Technology Data Exchange (ETDEWEB)

    Slepoy, Alexander

    2006-07-01

    Quantum computing algorithms can be conveniently expressed in a format of a quantum logical circuits. Such circuits consist of sequential coupled operations, termed ''quantum gates'', or quantum analogs of bits called qubits. We review a recently proposed method [1] for constructing general ''quantum gates'' operating on an qubits, as composed of a sequence of generic elementary ''gates''.

  5. Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals

    Directory of Open Access Journals (Sweden)

    Lindsay C. Shuller-Nickles

    2014-07-01

    Full Text Available Incorporation reactions play an important role in dictating immobilization and release pathways for chemical species in low-temperature geologic environments. Quantum-mechanical investigations of incorporation seek to characterize the stability and geometry of incorporated structures, as well as the thermodynamics and kinetics of the reactions themselves. For a thermodynamic treatment of incorporation reactions, a source of the incorporated ion and a sink for the released ion is necessary. These sources/sinks in a real geochemical system can be solids, but more commonly, they are charged aqueous species. In this contribution, we review the current methods for ab initio calculations of incorporation reactions, many of which do not consider incorporation from aqueous species. We detail a recently-developed approach for the calculation of incorporation reactions and expand on the part that is modeling the interaction of periodic solids with aqueous source and sink phases and present new research using this approach. To model these interactions, a systematic series of calculations must be done to transform periodic solid source and sink phases to aqueous-phase clusters. Examples of this process are provided for three case studies: (1 neptunyl incorporation into studtite and boltwoodite: for the layered boltwoodite, the incorporation energies are smaller (more favorable for reactions using environmentally relevant source and sink phases (i.e., ΔErxn(oxides > ΔErxn(silicates > ΔErxn(aqueous. Estimates of the solid-solution behavior of Np5+/P5+- and U6+/Si4+-boltwoodite and Np5+/Ca2+- and U6+/K+-boltwoodite solid solutions are used to predict the limit of Np-incorporation into boltwoodite (172 and 768 ppm at 300 °C, respectively; (2 uranyl and neptunyl incorporation into carbonates and sulfates: for both carbonates and sulfates, it was found that actinyl incorporation into a defect site is more favorable than incorporation into defect-free periodic

  6. Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

    Science.gov (United States)

    Haworth, Naomi L.; Bacskay, George B.

    2002-12-01

    The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

  7. Resonance effects in Raman scattering of quantum dots formed by the Langmuir-Blodgett method

    Energy Technology Data Exchange (ETDEWEB)

    Milekhin, A G; Sveshnikova, L L; Duda, T A [Institute of Semiconductor Physics, Lavrentjev av.13, 630090, Novosibirsk (Russian Federation); Surovtsev, N V; Adichtchev, S V [Institute of Automation and Electrometry, Koptyug av.1, 630090, Novosibirsk (Russian Federation); Azhniuk, Yu M [Institute of Electron Physics, Universytetska Str. 21, 88017, Uzhhorod (Ukraine); Himcinschi, C [Institut fuer Theoretische Physik, TU Bergakademie Freiberg, Leipziger Str. 23, 09596, Freiberg (Germany); Kehr, M; Zahn, D R T, E-mail: milekhin@thermo.isp.nsc.r [Semiconductor Physics, Chemnitz University of Technology, Chemnitz (Germany)

    2010-09-01

    The enhancement of Raman scattering by optical phonon modes in quantum dots was achieved in resonant and surface-enhanced Raman scattering experiments by approaching the laser energy to the energy of either the interband transitions or the localized surface plasmons in silver nanoclusters deposited onto the nanostructures. Resonant Raman scattering by TO, LO, and SO phonons as well as their overtones was observed for PbS, ZnS, and ZnO quantum dots while enhancement for LO and SO modes in CdS quantum dots with a factor of about 700 was measured in surface enhanced Raman scattering experiments. Multiple phonon Raman scattering observed up to 5th and 7th order for CdS and ZnO, respectively, confirms the high crystalline quality of the grown QDs.

  8. Reason of method of density functional in classical and quantum statistical mechanisms

    International Nuclear Information System (INIS)

    Dinariev, O.Yu.

    2000-01-01

    Interaction between phenomenological description of a multi-component mixture on the basis of entropy functional with members, square in terms of component density gradients and temperature, on the one hand, and description in the framework of classical and quantum statistical mechanics, on the other hand, was investigated. Explicit expressions for the entropy functional in the classical and quantum theory were derived. Then a square approximation for the case of minor disturbances of uniform state was calculated. In the approximation the addends square in reference to the gradient were singlet out. It permits calculation of the relevant phenomenological coefficients from the leading principles [ru

  9. Decoy state method for quantum cryptography based on phase coding into faint laser pulses

    Science.gov (United States)

    Kulik, S. P.; Molotkov, S. N.

    2017-12-01

    We discuss the photon number splitting attack (PNS) in systems of quantum cryptography with phase coding. It is shown that this attack, as well as the structural equations for the PNS attack for phase encoding, differs physically from the analogous attack applied to the polarization coding. As far as we know, in practice, in all works to date processing of experimental data has been done for phase coding, but using formulas for polarization coding. This can lead to inadequate results for the length of the secret key. These calculations are important for the correct interpretation of the results, especially if it concerns the criterion of secrecy in quantum cryptography.

  10. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    .... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...

  11. Representations of quantum bicrossproduct algebras

    International Nuclear Information System (INIS)

    Arratia, Oscar; Olmo, Mariano A del

    2002-01-01

    We present a method to construct induced representations of quantum algebras which have a bicrossproduct structure. We apply this procedure to some quantum kinematical algebras in (1+1) dimensions with this kind of structure: null-plane quantum Poincare algebra, non-standard quantum Galilei algebra and quantum κ-Galilei algebra

  12. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  13. The human dark side: evolutionary psychology and original sin.

    Science.gov (United States)

    Lee, Joseph; Theol, M

    2014-04-01

    Human nature has a dark side, something important to religions. Evolutionary psychology has been used to illuminate the human shadow side, although as a discipline it has attracted criticism. This article seeks to examine the evolutionary psychology's understanding of human nature and to propose an unexpected dialog with an enduring account of human evil known as original sin. Two cases are briefly considered: murder and rape. To further the exchange, numerous theoretical and methodological criticisms and replies of evolutionary psychology are explored jointly with original sin. Evolutionary psychology can partner with original sin since they share some theoretical likenesses and together they offer insights into the nature of what it means to be human.

  14. Sin, suffering, and the need for the theological virtues.

    Science.gov (United States)

    Jones, David Albert

    2006-08-01

    This article examines the account of the relationship between sin and suffering provided by J. L. A. Garcia in "Sin and Suffering in a Catholic Understanding of Medical Ethics," in this issue. Garcia draws on the (Roman) Catholic tradition and particularly on the thought of Thomas Aquinas, who remains an important resource for Catholic theology. Nevertheless, his interpretation of Thomas is open to criticism, both in terms of omissions and in terms of positive claims. Garcia includes those elements of Thomas that are purely philosophical, such as natural law and acquired virtue, but neglects the theological and infused virtues, the gifts and fruits of the Holy Spirit, and the beatitudes. These omissions distort his account of the Christian life so that he underplays both the radical problem posed by sin (and suffering), and the radical character of the ultimate solution: redemption in Christ through the grace of the Holy Spirit.

  15. The original risk: overtheologizing ethics and undertheologizing sin.

    Science.gov (United States)

    Müller, Denis

    2007-01-01

    The project of articulating a theological ethics on the basis of liturgical anthropology is bound to fail if the necessary consequence is that one has to quit the forum of critical modern rationality. The risk of Engelhardt's approach is to limit rationality to a narrow vision of reason. Sin is not to be understood as the negation of human holiness, but as the negation of divine holiness. The only way to renew theological ethics is to understand sin as the anthropological and ethical expression of the biblical message of the justification by faith only. Sin is therefore a secondary category, which can only by interpreted in light of the positive manifestation of liberation, justification, and grace. The central issue of Christian ethics is not ritual purity or morality, but experience, confession and recognition of our own injustice in our dealing with God and men.

  16. Construction of Δm2--sin2 2θ plots

    International Nuclear Information System (INIS)

    Snyder, R.

    1991-01-01

    In the two-flavor approximation, the probability for a neutrino to oscillate from one flavor to the other is given by Ρ νa → νb = sin 2 2θ sin 2 (1.27 Δm 2 L/E ν ) where θ is the mixing angle, Δm 2 = |m νa 2 - m νb 2 | is measured in (eV/c 2 ) 2 , L, the distance from the source, is measured in km, and E, the beam energy, is measured in GeV. If either Δm 2 or sin 2 2Θ is zero, there is no oscillation. They might also have small, non-zero values, causing the oscillations to be so small as to be unobservable in a particular experiment. They may also have values which allow us to determine the probability of oscillation, but so far no compelling evidence for oscillation exists. The universal method of portraying what region of parameter space is explored by a neutrino oscillation experiment is to mark off an area on a Δm 2 vs. sin 2 2θ plot. Typically, a line is graphed, with the claim that if the experiment finds not evidence of oscillation, one can, for example, be 90% certain that Δm 2 and sin 2 2θ lie within the region below and to the left of the line. Since these plots are so widely used, it is useful to understand the process by which they are created

  17. Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

    Science.gov (United States)

    Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

    2017-03-14

    Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

  18. Reducing multi-qubit interactions in adiabatic quantum computation without adding auxiliary qubits. Part 1: The "deduc-reduc" method and its application to quantum factorization of numbers

    OpenAIRE

    Tanburn, Richard; Okada, Emile; Dattani, Nike

    2015-01-01

    Adiabatic quantum computing has recently been used to factor 56153 [Dattani & Bryans, arXiv:1411.6758] at room temperature, which is orders of magnitude larger than any number attempted yet using Shor's algorithm (circuit-based quantum computation). However, this number is still vastly smaller than RSA-768 which is the largest number factored thus far on a classical computer. We address a major issue arising in the scaling of adiabatic quantum factorization to much larger numbers. Namely, the...

  19. On the skeleton method and an application to a quantum scissor

    DEFF Research Database (Denmark)

    Cornean, Horia; Duclos, P.; Ricaud, B.

    2008-01-01

    In the spectral analysis of few one dimensional quantum particles interacting through delta potentials it is well known that one can recast the problem into the spectral analysis of an integral operator (the skeleton) living on the submanifold which supports the delta interactions. We shall prese...

  20. Investigation of optical effects in silicon quantum dots by using an empirical pseudopotential method

    Energy Technology Data Exchange (ETDEWEB)

    Ghoshal, S. K.; Sahar, M. R.; Rohani, M. S. [Universiti Teknologi Malaysia, Johor (Malaysia)

    2011-02-15

    A computer simulation using a pseudopotential approach has been carried out to investigate the band gap as a function of the size and the shape of small silicon (Si) dots having 3 to 44 atoms per dot with and without surface passivation. We used an empirical pseudo-potential Hamiltonian, a plane-wave basis expansion and a basic tetrahedral structure with undistorted local bonding configurations. In our simulation, the structures of the quantum dots were relaxed and optimized before and after passivation. We found that the gap increased more for an oxygenated surface than a hydrogenated one. Thus, both quantum confinement and surface passivation determined the optical and the electronic properties of Si quantum dots. Visible luminescence was probably due to radiative recombination of electrons and holes in the quantum-confined nanostructures. The effect of passivation of the surface dangling bonds by hydrogen and oxygen atoms and the role of surface states on the gap energy was also examined. We investigated the entire energy spectrum starting from the very low-lying ground state to the very high-lying excited states. The results for the sizes of the gap, the density of states, the oscillator strength and the absorption coefficient as functions of the size are presented. The importance of the confinement and the role of surface passivation on the optical effects are also discussed.

  1. Quantum computing

    International Nuclear Information System (INIS)

    Steane, Andrew

    1998-01-01

    classical information theory and, arguably, quantum from classical physics. Basic quantum information ideas are next outlined, including qubits and data compression, quantum gates, the 'no cloning' property and teleportation. Quantum cryptography is briefly sketched. The universal quantum computer (QC) is described, based on the Church-Turing principle and a network model of computation. Algorithms for such a computer are discussed, especially those for finding the period of a function, and searching a random list. Such algorithms prove that a QC of sufficiently precise construction is not only fundamentally different from any computer which can only manipulate classical information, but can compute a small class of functions with greater efficiency. This implies that some important computational tasks are impossible for any device apart from a QC. To build a universal QC is well beyond the abilities of current technology. However, the principles of quantum information physics can be tested on smaller devices. The current experimental situation is reviewed, with emphasis on the linear ion trap, high-Q optical cavities, and nuclear magnetic resonance methods. These allow coherent control in a Hilbert space of eight dimensions (three qubits) and should be extendable up to a thousand or more dimensions (10 qubits). Among other things, these systems will allow the feasibility of quantum computing to be assessed. In fact such experiments are so difficult that it seemed likely until recently that a practically useful QC (requiring, say, 1000 qubits) was actually ruled out by considerations of experimental imprecision and the unavoidable coupling between any system and its environment. However, a further fundamental part of quantum information physics provides a solution to this impasse. This is quantum error correction (QEC). An introduction to QEC is provided. The evolution of the QC is restricted to a carefully chosen subspace of its Hilbert space. Errors are almost certain to

  2. Quantum computing

    Energy Technology Data Exchange (ETDEWEB)

    Steane, Andrew [Department of Atomic and Laser Physics, University of Oxford, Clarendon Laboratory, Oxford (United Kingdom)

    1998-02-01

    classical information theory and, arguably, quantum from classical physics. Basic quantum information ideas are next outlined, including qubits and data compression, quantum gates, the 'no cloning' property and teleportation. Quantum cryptography is briefly sketched. The universal quantum computer (QC) is described, based on the Church-Turing principle and a network model of computation. Algorithms for such a computer are discussed, especially those for finding the period of a function, and searching a random list. Such algorithms prove that a QC of sufficiently precise construction is not only fundamentally different from any computer which can only manipulate classical information, but can compute a small class of functions with greater efficiency. This implies that some important computational tasks are impossible for any device apart from a QC. To build a universal QC is well beyond the abilities of current technology. However, the principles of quantum information physics can be tested on smaller devices. The current experimental situation is reviewed, with emphasis on the linear ion trap, high-Q optical cavities, and nuclear magnetic resonance methods. These allow coherent control in a Hilbert space of eight dimensions (three qubits) and should be extendable up to a thousand or more dimensions (10 qubits). Among other things, these systems will allow the feasibility of quantum computing to be assessed. In fact such experiments are so difficult that it seemed likely until recently that a practically useful QC (requiring, say, 1000 qubits) was actually ruled out by considerations of experimental imprecision and the unavoidable coupling between any system and its environment. However, a further fundamental part of quantum information physics provides a solution to this impasse. This is quantum error correction (QEC). An introduction to QEC is provided. The evolution of the QC is restricted to a carefully chosen subspace of its Hilbert space. Errors are almost certain to

  3. Quantum physics

    International Nuclear Information System (INIS)

    Basdevant, J.L.; Dalibart, J.

    1997-01-01

    This pedagogical book gives an initiation to the principles and practice of quantum mechanics. A large part is devoted to experimental facts and to their analysis: concrete facts, phenomena and applications related to fundamental physics, elementary particles, astrophysics, high-technology, semi-conductors, micro-electronics and lasers. The book is divided in 22 chapters dealing with: quantum phenomena, wave function and Schroedinger equation, physical units and measurements, energy quantification of some simple systems, Hilbert space, Dirac formalism and quantum mechanics postulates, two-state systems and ammonia Maser principle, bands theory and crystals conductibility, commutation of observables, Stern and Gerlach experiment, approximation methods, kinetic momentum in quantum mechanics, first description of atoms, 1/2 spin formalism and magnetic resonance, Lagrangian, Hamiltonian and Lorentz force in quantum mechanics, addition of kinetic momenta and fine and hyper-fine structure of atomic lines, identical particle systems and Pauli principle, qualitative physics and scale of size of some microscopic and macroscopic phenomena, systems evolution, collisions and cross sections, invariance and conservation laws, quantum mechanics and astrophysics, and historical aspects of quantum mechanics. (J.S.)

  4. Quantum Computations: Fundamentals and Algorithms

    International Nuclear Information System (INIS)

    Duplij, S.A.; Shapoval, I.I.

    2007-01-01

    Basic concepts of quantum information theory, principles of quantum calculations and the possibility of creation on this basis unique on calculation power and functioning principle device, named quantum computer, are concerned. The main blocks of quantum logic, schemes of quantum calculations implementation, as well as some known today effective quantum algorithms, called to realize advantages of quantum calculations upon classical, are presented here. Among them special place is taken by Shor's algorithm of number factorization and Grover's algorithm of unsorted database search. Phenomena of decoherence, its influence on quantum computer stability and methods of quantum errors correction are described

  5. The deadly sins of high technology: Superphenix, Eurotunnel, Ariane 5.

    International Nuclear Information System (INIS)

    Bell, R.; Jeanmougin, Ch.

    1998-01-01

    Based on a detailed analysis of civil or military high technology projects (Superphenix reactor, English Channel tunnel, Ariane 5 launcher, etc..), mainly of European origin, this book reveals seven systematic sins in the realization of these projects: an abolishment of controls, a premature construction, a manumission of suppliers, a no-share of risks attitude, political manipulations, fraudulence and secrecy. (J.S.)

  6. Resisting the therapeutic reduction: on the significance of sin.

    Science.gov (United States)

    Delkeskamp-Hayes, Corinna

    2007-01-01

    Sin-talk, though politically incorrect, is indispensable. Placing human life under the "hermeneutic of sin" means acknowledging that one ought to aim flawlessly at God, and that one can fail in this endeavor. None of this can be appreciated within the contemporary post-Christian, mindset, which has attempted to reduce religion to morality and culture. In such a secular context, the guilt-feelings connected with the recognition of sin are considered to be harmful; the eternal benefit of a repentance is disregarded. Nevertheless, spirituality appears to have therapeutic benefits. Therefore attempts are made to re-locate within healthcare a religion shorn of its transcendent claims, so as then to harvest the benefits of a spirituality "saved from sin". This reduction of religiosity to its therapeutic function is nourished by a post-modern constructivist construal of religion. This article critically examines the dis-ingenuity marring such recasting, as well as the incoherence of related attempts to reduce transcendence to solidarity, and to re-shape the significance of religious rituals.

  7. About approximation of integer factorization problem by the combination fixed-point iteration method and Bayesian rounding for quantum cryptography

    Science.gov (United States)

    Ogorodnikov, Yuri; Khachay, Michael; Pljonkin, Anton

    2018-04-01

    We describe the possibility of employing the special case of the 3-SAT problem stemming from the well known integer factorization problem for the quantum cryptography. It is known, that for every instance of our 3-SAT setting the given 3-CNF is satisfiable by a unique truth assignment, and the goal is to find this assignment. Since the complexity status of the factorization problem is still undefined, development of approximation algorithms and heuristics adopts interest of numerous researchers. One of promising approaches to construction of approximation techniques is based on real-valued relaxation of the given 3-CNF followed by minimizing of the appropriate differentiable loss function, and subsequent rounding of the fractional minimizer obtained. Actually, algorithms developed this way differ by the rounding scheme applied on their final stage. We propose a new rounding scheme based on Bayesian learning. The article shows that the proposed method can be used to determine the security in quantum key distribution systems. In the quantum distribution the Shannon rules is applied and the factorization problem is paramount when decrypting secret keys.

  8. Simulación numérica del comportamiento no-lineal de materiales utilizando el método sin malla de puntos finitos Meshless numerical simulation of the non-linear behavior of a material using the finite point method

    Directory of Open Access Journals (Sweden)

    Luis Pérez P

    2011-12-01

    Full Text Available La formulación sin malla del método de puntos finitos permite aprovechar en toda su potencialidad la ventaja de este tipo de técnica numérica, habiéndose comprobado su buen funcionamiento para aplicaciones en los campos de la mecánica de fluidos, mecánica de sólidos, ciencia de materiales y más tarde en adaptividad y electromagnetismo. En el presente trabajo se desarrolla una metodología numérica para aproximar el comportamiento no-lineal de un material mediante el método de puntos finitos, basada en la teoría de deformación total de Hencky, en conjunto con un enfoque elástico para aproximar la distribución de tensiones y de deformaciones. Esta aproximación introduce el concepto de propiedades efectivas del material, las cuales se obtienen en forma iterativa mediante un procedimiento de corrección aplicado sobre la curva experimental de tensión-deformación. Los ejemplos desarrollados demuestran el correcto comportamiento de la metodología utilizada, siendo una de sus principales ventajas la sencillez y facilidad de su implementación, puesto que no es necesaria la partición o subdivisión del dominio de solución.The use of fully meshless formulation of the finite point method allows taking advantage the benefit of this type of numerical technique for applications in the fields of fluid mechanics, solid mechanics, material science and later in adaptivity and electromagnetism. In this work a meshless numerical method to approximate the non-linear behavior of a material using the finite point method, based on the theory of Hencky total strain and elastic approach to approximate the distribution of stresses and deformation, is developed. This approach introduces the concept of effective properties of the material which are obtained using a correction procedure applied to the stress-strain curve. The examples show the good behavior of the methodology that is used, being one of the main advantages the simplicity and the ease of

  9. A Novel Scheme for DVL-Aided SINS In-Motion Alignment Using UKF Techniques

    Directory of Open Access Journals (Sweden)

    Wenqi Wu

    2013-01-01

    Full Text Available In-motion alignment of Strapdown Inertial Navigation Systems (SINS without any geodetic-frame observations is one of the toughest challenges for Autonomous Underwater Vehicles (AUV. This paper presents a novel scheme for Doppler Velocity Log (DVL aided SINS alignment using Unscented Kalman Filter (UKF which allows large initial misalignments. With the proposed mechanism, a nonlinear SINS error model is presented and the measurement model is derived under the assumption that large misalignments may exist. Since a priori knowledge of the measurement noise covariance is of great importance to robustness of the UKF, the covariance-matching methods widely used in the Adaptive KF (AKF are extended for use in Adaptive UKF (AUKF. Experimental results show that the proposed DVL-aided alignment model is effective with any initial heading errors. The performances of the adaptive filtering methods are evaluated with regards to their parameter estimation stability. Furthermore, it is clearly shown that the measurement noise covariance can be estimated reliably by the adaptive UKF methods and hence improve the performance of the alignment.

  10. Quantum Noise

    International Nuclear Information System (INIS)

    Beenakker, C W J

    2005-01-01

    Quantum Noise is advertised as a handbook, and this is indeed how it functions for me these days: it is a book that I keep within hand's reach, ready to be consulted on the proper use of quantum stochastic methods in the course of my research on quantum dots. I should point out that quantum optics, the target field for this book, is not my field by training. So I have much to learn, and find this handbook to be a reliable and helpful guide. Crispin Gardiner previously wrote the Handbook of Stochastic Methods (also published by Springer), which provides an overview of methods in classical statistical physics. Quantum Noise, written jointly with Peter Zoller, is the counterpart for quantum statistical physics, and indeed the two books rely on each other by frequent cross referencing. The fundamental problem addressed by Quantum Noise is how the quantum dynamics of an open system can be described statistically by treating the environment as a source of noise. This is a general problem in condensed matter physics (in particular in the context of Josephson junctions) and in quantum optics. The emphasis in this book in on the optical applications (for condensed matter applications one could consult Quantum Dissipative Systems by Ulrich Weiss, published by World Scientific). The optical applications centre around the interaction of light with atoms, where the atoms represent the open system and the light is the noisy environment. A complete description of the production and detection of non-classical states of radiation (such as squeezed states) can be obtained using one of the equivalent quantum stochastic formulations: the quantum Langevin equation for the field operators (in either the Ito or the Stratonovich form), the Master equation for the density matrix, or the stochastic Schroedinger equation for the wave functions. Each formulation is fully developed here (as one would expect from a handbook), with detailed instructions on how to go from one to the other. The

  11. Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap

    Directory of Open Access Journals (Sweden)

    P. G. Prabhash

    2016-05-01

    Full Text Available Metallic copper nano particles are synthesized with citric acid and CTAB (cetyltrimethylammonium bromide as surfactant and chlorides as precursors. The particle size and surface morphology are analyzed by High Resolution Transmission Electron Microscopy. The average size of the nano particle is found to be 3 - 10 nm. The optical absorption characteristics are done by UV-Visible spectrophotometer. From the Tauc plots, the energy band gaps are calculated and because of their smaller size the particles have much higher band gap than the bulk material. The energy band gap is changed from 3.67 eV to 4.27 eV in citric acid coated copper quantum dots and 4.17 eV to 4.52 eV in CTAB coated copper quantum dots.

  12. Generalized concatenated quantum codes

    International Nuclear Information System (INIS)

    Grassl, Markus; Shor, Peter; Smith, Graeme; Smolin, John; Zeng Bei

    2009-01-01

    We discuss the concept of generalized concatenated quantum codes. This generalized concatenation method provides a systematical way for constructing good quantum codes, both stabilizer codes and nonadditive codes. Using this method, we construct families of single-error-correcting nonadditive quantum codes, in both binary and nonbinary cases, which not only outperform any stabilizer codes for finite block length but also asymptotically meet the quantum Hamming bound for large block length.

  13. Synthesis and characterization of CdTe quantum dots by one-step method

    Directory of Open Access Journals (Sweden)

    H. Li

    2013-09-01

    Full Text Available L-Cysteine (Cys-capped CdTe quantum dots (QDs were prepared when sodium tellurite worked as a tellurium source and sodium borohydride acted as a reductant. The influences of various experimental variables, including pH values, Cd/Te and Cd/Cys molar ratios, on the photoluminescence (PL quantum yield (QY of the obtained CdTe QDs have been systematically investigated. Experimental results indicated that green to red emitting CdTe QDs with maximum quantum yield of 19.4% can be prepared at pH 11.5 and n(Cd2+:n(Te2−:n(Cys = 1:0.07:2.0. X-Ray powder diffraction (XRD and transmission electron microscopy (TEM were used to characterize the crystal structure and shape of CdTe QDs. The results showed that the prepared CdTe QDs were of cubic zinc blend crystal structure in a sphere-like shape.DOI: http://dx.doi.org/10.4314/bcse.v27i3.7

  14. A simple method for finding the scattering coefficients of quantum graphs

    International Nuclear Information System (INIS)

    Cottrell, Seth S.

    2015-01-01

    Quantum walks are roughly analogous to classical random walks, and similar to classical walks they have been used to find new (quantum) algorithms. When studying the behavior of large graphs or combinations of graphs, it is useful to find the response of a subgraph to signals of different frequencies. In doing so, we can replace an entire subgraph with a single vertex with variable scattering coefficients. In this paper, a simple technique for quickly finding the scattering coefficients of any discrete-time quantum graph will be presented. These scattering coefficients can be expressed entirely in terms of the characteristic polynomial of the graph’s time step operator. This is a marked improvement over previous techniques which have traditionally required finding eigenstates for a given eigenvalue, which is far more computationally costly. With the scattering coefficients we can easily derive the “impulse response” which is the key to predicting the response of a graph to any signal. This gives us a powerful set of tools for rapidly understanding the behavior of graphs or for reducing a large graph into its constituent subgraphs regardless of how they are connected

  15. Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

    Science.gov (United States)

    Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

    2018-04-01

    We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003), 10.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013), 10.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S =1 /2 , we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

  16. Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures.

    Science.gov (United States)

    Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

    2018-04-01

    We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

  17. Functional methods for the solution of one-dimensional quantum systems

    International Nuclear Information System (INIS)

    Wirth, Tobias

    2010-01-01

    Subject of this work are integrable spin chains with general boundary conditions. In the framework of the Quantum Inverse Scattering Method Sklyanin has shown how to construct a family of commuting operators (transfer matrix) containing the hamiltonian of the XXX or XXZ spin chain with general boundary fields. Key ingredient is the underlying algebraic structure which is a combination of the Yang-Baxter algebra, using the known R-matrix representations, and a so-called Reflection algebra. The latter includes fields of arbitrary strength and direction acting on the first and last position of the chain. This setup is solvable via algebraic Bethe ansatz in the case of diagonal boundaries, i.e. the fields are parallel to each other and in the case of the XXZ model parallel to the distinguished direction. Kitanine et. al. have managed to express local operators in terms of the non-local elements of the underlying algebraic structure in the case of half-infinite chain length hence establishing a possible approach to evaluate expectation values of physical observables. Their results are picked up in this work and generalized to spin chains of arbitrary (including finite) lengths using non-linear integral equations for the lowest lying state with zero magnetization. In the case of non-diagonal boundary fields the lack of a reference state or pseudo vacuum prohibits the solution by algebraic Bethe ansatz. The method of separation of variables proposed by Sklyanin is not constrained in that sense and will be applied to this situation. In this approach for the XXX spin chain no restrictions to the boundary parameters are needed. The result is a TQ-equation on finite discrete set of points and the eigenvalues of the transfer matrix are obtainable from this finite difference equation. As the underlying algebraic structure is independent of the representation, the analysis for the XXX spin chain can be extended to a spin-boson model. Using a known representation of the algebra

  18. Rapid Transfer Alignment of MEMS SINS Based on Adaptive Incremental Kalman Filter.

    Science.gov (United States)

    Chu, Hairong; Sun, Tingting; Zhang, Baiqiang; Zhang, Hongwei; Chen, Yang

    2017-01-14

    In airborne MEMS SINS transfer alignment, the error of MEMS IMU is highly environment-dependent and the parameters of the system model are also uncertain, which may lead to large error and bad convergence of the Kalman filter. In order to solve this problem, an improved adaptive incremental Kalman filter (AIKF) algorithm is proposed. First, the model of SINS transfer alignment is defined based on the "Velocity and Attitude" matching method. Then the detailed algorithm progress of AIKF and its recurrence formulas are presented. The performance and calculation amount of AKF and AIKF are also compared. Finally, a simulation test is designed to verify the accuracy and the rapidity of the AIKF algorithm by comparing it with KF and AKF. The results show that the AIKF algorithm has better estimation accuracy and shorter convergence time, especially for the bias of the gyroscope and the accelerometer, which can meet the accuracy and rapidity requirement of transfer alignment.

  19. Rapid Transfer Alignment of MEMS SINS Based on Adaptive Incremental Kalman Filter

    Directory of Open Access Journals (Sweden)

    Hairong Chu

    2017-01-01

    Full Text Available In airborne MEMS SINS transfer alignment, the error of MEMS IMU is highly environment-dependent and the parameters of the system model are also uncertain, which may lead to large error and bad convergence of the Kalman filter. In order to solve this problem, an improved adaptive incremental Kalman filter (AIKF algorithm is proposed. First, the model of SINS transfer alignment is defined based on the “Velocity and Attitude” matching method. Then the detailed algorithm progress of AIKF and its recurrence formulas are presented. The performance and calculation amount of AKF and AIKF are also compared. Finally, a simulation test is designed to verify the accuracy and the rapidity of the AIKF algorithm by comparing it with KF and AKF. The results show that the AIKF algorithm has better estimation accuracy and shorter convergence time, especially for the bias of the gyroscope and the accelerometer, which can meet the accuracy and rapidity requirement of transfer alignment.

  20. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

    Science.gov (United States)

    Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

    2018-01-17

    Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantum mechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantum mechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantum mechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.

  1. New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

    Science.gov (United States)

    Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

    2017-11-01

    Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

  2. Crystal growth by Bridgman and Czochralski method of the ferromagnetic quantum critical material YbNi4P2

    Science.gov (United States)

    Kliemt, K.; Krellner, C.

    2016-09-01

    The tetragonal YbNi4P2 is one of the rare examples of compounds that allow the investigation of a ferromagnetic quantum critical point. We report in detail on two different methods which have been used to grow YbNi4P2 single crystals from a self-flux. The first, a modified Bridgman method, using a closed crucible system yields needle-shaped single crystals oriented along the [001]-direction. The second method, the Czochralski growth from a levitating melt, yields large single crystals which can be cut in any desired orientation. With this crucible-free method, samples without flux inclusions and a resistivity ratio at 1.8 K of RR1.8K = 17 have been grown.

  3. Solución bidimensional sin malla de la ecuación no lineal de convección-difusión-reacción mediante el método de Interpolación Local Hermítica Two-dimensional meshless solution of the non-linear convection diffusion reaction equation by the Local Hermitian Interpolation method

    Directory of Open Access Journals (Sweden)

    Carlos A Bustamante Chaverra

    2013-03-01

    Full Text Available Un método sin malla es desarrollado para solucionar una versión genérica de la ecuación no lineal de convección-difusión-reacción en dominios bidimensionales. El método de Interpolación Local Hermítica (LHI es empleado para la discretización espacial, y diferentes estrategias son implementadas para solucionar el sistema de ecuaciones no lineales resultante, entre estas iteración de Picard, método de Newton-Raphson y el Método de Homotopía truncado (HAM. En el método LHI las Funciones de Base Radial (RBFs son empleadas para construir una función de interpolación. A diferencia del Método de Kansa, el LHI es aplicado localmente y los operadores diferenciales de las condiciones de frontera y la ecuación gobernante son utilizados para construir la función de interpolación, obteniéndose una matriz de colocación simétrica. El método de Newton-Rapshon se implementa con matriz Jacobiana analítica y numérica, y las derivadas de la ecuación gobernante con respecto al paramétro de homotopía son obtenidas analíticamente. El esquema numérico es verificado mediante la comparación de resultados con las soluciones analíticas de las ecuaciones de Burgers en una dimensión y Richards en dos dimensiones. Similares resultados son obtenidos para todos los solucionadores que se probaron, pero mejores ratas de convergencia son logradas con el método de Newton-Raphson en doble iteración.A meshless numerical scheme is developed for solving a generic version of the non-linear convection-diffusion-reaction equation in two-dim-ensional domains. The Local Hermitian Interpolation (LHI method is employed for the spatial discretization and several strategies are implemented for the solution of the resulting non-linear equation system, among them the Picard iteration, the Newton Raphson method and a truncated version of the Homotopy Analysis Method (HAM. The LHI method is a local collocation strategy in which Radial Basis Functions (RBFs

  4. Zero-temperature renormalization method for quantum systems. I. Ising model in a transverse field in one dimension

    International Nuclear Information System (INIS)

    Jullien, R.; Pfeuty, P.; Fields, J.N.; Doniach, S.

    1978-01-01

    A zero-temperature real-space renormalization-group method is presented and applied to the quantum Ising model with a transverse field in one dimension. The transition between the low-field and high-field regimes is studied. Magnetization components, spin correlation functions, and critical exponents are derived and checked against the exact results. It is shown that increasing the size of the blocks in the iterative procedure yields more accurate results, especially for the critical ''magnetic'' exponents near the transition

  5. Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

    Czech Academy of Sciences Publication Activity Database

    Dobeš, Petr; Fanfrlík, Jindřich; Řezáč, Jan; Otyepka, M.; Hobza, Pavel

    2011-01-01

    Roč. 25, č. 3 (2011), s. 223-235 ISSN 0920-654X R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0295 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : CDK2 * semiempirical quantum mechanical method PM6-DH2 * drug design Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.386, year: 2011

  6. Layered architecture for quantum computing

    OpenAIRE

    Jones, N. Cody; Van Meter, Rodney; Fowler, Austin G.; McMahon, Peter L.; Kim, Jungsang; Ladd, Thaddeus D.; Yamamoto, Yoshihisa

    2010-01-01

    We develop a layered quantum-computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantum computer while constructing a cohesive device design. We discuss many of the prominent techniques for implementing circuit-model quantum computing and introduce several new methods, with an emphasis on employing surface-code quantum error correction. In doing so, we propose a new quantum-computer architecture based on optical control of quantum dot...

  7. Ja kun sinä helluni (2/4, 3/4 F)

    OpenAIRE

    2011-01-01

    Laulun sanat: Ja kun sinä helluni, meillen tuut, älä ketäkään tervehtele, aja vain hevoses tallin eteen äläkä ujostele! Ja kun sinä, helluni, meillen tuut, niin tule sinä illalla hiljaa! Tule sinä naapurin pellon poikki ja älä sinä polje viljaa!

  8. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  9. Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

    Science.gov (United States)

    Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

    2018-01-18

    The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

  10. Classical and Quantum Models in Non-Equilibrium Statistical Mechanics: Moment Methods and Long-Time Approximations

    Directory of Open Access Journals (Sweden)

    Ramon F. Alvarez-Estrada

    2012-02-01

    Full Text Available We consider non-equilibrium open statistical systems, subject to potentials and to external “heat baths” (hb at thermal equilibrium at temperature T (either with ab initio dissipation or without it. Boltzmann’s classical equilibrium distributions generate, as Gaussian weight functions in momenta, orthogonal polynomials in momenta (the position-independent Hermite polynomialsHn’s. The moments of non-equilibrium classical distributions, implied by the Hn’s, fulfill a hierarchy: for long times, the lowest moment dominates the evolution towards thermal equilibrium, either with dissipation or without it (but under certain approximation. We revisit that hierarchy, whose solution depends on operator continued fractions. We review our generalization of that moment method to classical closed many-particle interacting systems with neither a hb nor ab initio dissipation: with initial states describing thermal equilibrium at T at large distances but non-equilibrium at finite distances, the moment method yields, approximately, irreversible thermalization of the whole system at T, for long times. Generalizations to non-equilibrium quantum interacting systems meet additional difficulties. Three of them are: (i equilibrium distributions (represented through Wigner functions are neither Gaussian in momenta nor known in closed form; (ii they may depend on dissipation; and (iii the orthogonal polynomials in momenta generated by them depend also on positions. We generalize the moment method, dealing with (i, (ii and (iii, to some non-equilibrium one-particle quantum interacting systems. Open problems are discussed briefly.

  11. A Rapid Detection Method of Brucella with Quantum Dots and Magnetic Beads Conjugated with Different Polyclonal Antibodies

    Science.gov (United States)

    Song, Dandan; Qu, Xiaofeng; Liu, Yushen; Li, Li; Yin, Dehui; Li, Juan; Xu, Kun; Xie, Renguo; Zhai, Yue; Zhang, Huiwen; Bao, Hao; Zhao, Chao; Wang, Juan; Song, Xiuling; Song, Wenzhi

    2017-03-01

    Brucella spp. are facultative intracellular bacteria that cause zoonotic disease of brucellosis worldwide. Traditional methods for detection of Brucella spp. take 48-72 h that does not meet the need of rapid detection. Herein, a new rapid detection method of Brucella was developed based on polyclonal antibody-conjugating quantum dots and antibody-modified magnetic beads. First, polyclonal antibodies IgG and IgY were prepared and then the antibody conjugated with quantum dots (QDs) and immunomagnetic beads (IMB), respectively, which were activated by N-(3-dimethylaminopropyl)- N'-ethylcar-bodiimide hydrochloride (EDC) and N-hydroxysuccinimide (NHS) to form probes. We used the IMB probe to separate the Brucella and labeled by the QD probe, and then detected the fluorescence intensity with a fluorescence spectrometer. The detection method takes 105 min with a limit of detection of 103 CFU/mL and ranges from 10 to 105 CFU/mL ( R 2 = 0.9983), and it can be well used in real samples.

  12. An investigation into the effective surface passivation of quantum dots by a photo-assisted chemical method

    Directory of Open Access Journals (Sweden)

    So-Yeong Joo

    2018-01-01

    Full Text Available In this study, we have developed an effective amino passivation process for quantum dots (QDs at room temperature and have investigated a passivation mechanism using a photo-assisted chemical method. As a result of the reverse reaction of the H2O molecules, the etching kinetics of the photo-assisted chemical method increased upon increasing the 3-amino-1-propanol (APOL/H2O ratio of the etching solution. Photon-excited electron-hole pairs lead to strong bonding between the organic and surface atoms of the QDs, and results in an increase of the quantum yield (QY%. This passivation method is also applicable to CdSe/ZnSe core/shell structures of QDs, due to the passivation of mid-gap defects states at the interface. The QY% of the as-synthesized CdSe QDs is dramatically enhanced by the amino passivation from 37% to 75% and the QY% of the CdSe/ZnSe core/shell QDs is also improved by ∼28%.

  13. Quantum Erasure: Quantum Interference Revisited

    OpenAIRE

    Walborn, Stephen P.; Cunha, Marcelo O. Terra; Pádua, Sebastião; Monken, Carlos H.

    2005-01-01

    Recent experiments in quantum optics have shed light on the foundations of quantum physics. Quantum erasers - modified quantum interference experiments - show that quantum entanglement is responsible for the complementarity principle.

  14. Research on the Strategy of Motion Constraint-Aided ZUPT for the SINS Positioning System of a Shearer

    Directory of Open Access Journals (Sweden)

    Hai Yang

    2017-11-01

    Full Text Available The accurate measurement of position and orientation for shearers is a key technology in realizing an automated, fully-mechanized, coal mining face. Since Global Positioning System (GPS signal cannot arrive at the coal mine underground, wireless sensor network positioning system cannot operate stably in the coal mine; thus a strap-down inertial navigation system (SINS is used to measure the position and orientation of the shearer. Aiming at the problem of the SINS accumulative error, this paper proposes a positioning error correction method based on the motion constraint-aided SINS zero velocity updated (ZUPT model. First of all, a stationary state detection model of the shearer is built with median filter based on the acceleration and angular rate measured by the SINS. Secondly, the motion of the shearer is analyzed using coal mining technology, then the motion constraint model of the shearer is established. In addition, the alternate action between the motion constraint model and the ZUPT model is analyzed at the process of movement and cessation of the shearer, respectively; hence, the motion constraint-aided SINS ZUPT model is built. Finally, by means of the experimental platform of the SINS for the shearer, the experimental results show that the maximum position error with the positioning model proposed in this paper is 1.6 m in 180 s, and increases by 92.0% and 88.1% compared with the single motion constraint model and single ZUPT model, respectively. It can then restrain the accumulative error of the SINS effectively.

  15. A rapid method for measuring maximum density temperatures in water and aqueous solutions for the study of quantum zero point energy effects in these liquids

    International Nuclear Information System (INIS)

    Deeney, F A; O'Leary, J P

    2008-01-01

    The connection between quantum zero point fluctuations and a density maximum in water and in liquid He 4 has recently been established. Here we present a description of a simple and rapid method of determining the temperatures at which maximum densities in water and aqueous solutions occur. The technique is such as to allow experiments to be carried out in one session of an undergraduate laboratory thereby introducing students to the concept of quantum zero point energy

  16. Quantum Locality?

    Science.gov (United States)

    Stapp, Henry P.

    2012-05-01

    Robert Griffiths has recently addressed, within the framework of a `consistent quantum theory' that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues that the putative proofs of this property that involve hidden variables include in their premises some essentially classical-physics-type assumptions that are not entailed by the precepts of quantum mechanics. Thus whatever is proved is not a feature of quantum mechanics, but is a property of a theory that tries to combine quantum theory with quasi-classical features that go beyond what is entailed by quantum theory itself. One cannot logically prove properties of a system by establishing, instead, properties of a system modified by adding properties alien to the original system. Hence Griffiths' rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his `consistent quantum theory' shows that the cited proof is valid within that restrictive version of quantum theory. An added section responds to Griffiths' reply, which cites general possibilities of ambiguities that might make what is to be proved ill-defined, and hence render the pertinent `consistent framework' ill defined. But the vagaries that he cites do not upset the proof in question, which, both by its physical formulation and by explicit identification, specify the framework to be used. Griffiths confirms the validity of the proof insofar as that pertinent framework is used. The section also shows

  17. Transceivers and receivers for quantum key distribution and methods pertaining thereto

    Science.gov (United States)

    DeRose, Christopher; Sarovar, Mohan; Soh, Daniel B.S.; Lentine, Anthony; Davids, Paul; Camacho, Ryan

    2018-02-27

    Various technologies for performing continuous-variable (CV) and discrete-variable (DV) quantum key distribution (QKD) with integrated electro-optical circuits are described herein. An integrated DV-QKD system uses Mach-Zehnder modulators to modulate a polarization of photons at a transmitter and select a photon polarization measurement basis at a receiver. An integrated CV-QKD system uses wavelength division multiplexing to send and receive amplitude-modulated and phase-modulated optical signals with a local oscillator signal while maintaining phase coherence between the modulated signals and the local oscillator signal.

  18. Parametric excitation of a SiN membrane via piezoelectricity

    Directory of Open Access Journals (Sweden)

    Shuhui Wu

    2018-01-01

    Full Text Available We develop a stoichiometric silicon nitride (SiN membrane-based electromechanical system, in which the spring constant of the mechanical resonator can be dynamically controlled via piezoelectric actuation. The degenerate parametric amplifier is studied in this configuration. We observe the splitting of mechanical mode in the response spectra of a phase-sensitive parametric amplifier. In addition, we demonstrate that the quality factor Q of the membrane oscillator can be significantly enhanced by more than two orders of magnitude due to the coherent amplification, reaching an effective Q factor of ∼3 × 108 at room temperature. The nonlinear effect on the parametric amplification is also investigated, as well as the thermomechanical noise squeezing. This system offers the possibility to integrate electrical, optical and mechanical degrees of freedom without compromising the exceptional material properties of SiN membranes, and can be a useful platform for studying cavity optoelectromechanics.

  19. Determination of naturally occurring radionuclides in El-Sin Water

    International Nuclear Information System (INIS)

    Al-Masri, M.S.; Al-Rayyes, A.H.

    2000-01-01

    Naturally occurring radionuclides levels have been determined in El-Sin water for the period of 1995 and 1996. water samples were collected from four sites, which are the main drinking water sources of the area. Radon concentration was found to vary between 0.88 Bq/1 in Lattakia main water supply site and 8.4 Bq/1 in El-Sin springs.The highest values found for other radionuclides were 51.6 mBq/1, 18.6 mB/1 and 24.8 mBq/1 for sup 2 sup 2 sup 6 Ra, sup 2 sup 1 sup 0 Po and total uranium (sup 2 sup 3 sup 4 U and sup 2 sup 3 sup 8 U) respectively. These levels are much lower than the maximum permissible levels in drinking water set by international organization.(author)

  20. Notes on "bioethics and sin" by Jean-Francois Collange.

    Science.gov (United States)

    Cozby, Dimitri

    2005-08-01

    Placing the notion of sin in the context of a meontic account of evil, and emphasizing the effect of sin on the sinner himself, this commentary exposes the insufficiency of restricting oneself to human efforts at atonement, and of thus underemphasizing the role of Christ. Collange's claim that the teaching of "predestination" is rooted in Paul and that the doctrine of merits and indulgences is rooted in Augustine is criticized, and Luther's "forensic" understanding is linked with Augustine, rather than with Paul. Collange's reduction of the concern for holiness to respect and trust is contrasted with holiness's essential context of loving unification with God. The commentary closes by exposing the unsatisfactory scantiness of Collange's treatment of cloning, health-care economy, and of the evils of life.

  1. Parametric excitation of a SiN membrane via piezoelectricity

    Science.gov (United States)

    Wu, Shuhui; Sheng, Jiteng; Zhang, Xiaotian; Wu, Yuelong; Wu, Haibin

    2018-01-01

    We develop a stoichiometric silicon nitride (SiN) membrane-based electromechanical system, in which the spring constant of the mechanical resonator can be dynamically controlled via piezoelectric actuation. The degenerate parametric amplifier is studied in this configuration. We observe the splitting of mechanical mode in the response spectra of a phase-sensitive parametric amplifier. In addition, we demonstrate that the quality factor Q of the membrane oscillator can be significantly enhanced by more than two orders of magnitude due to the coherent amplification, reaching an effective Q factor of ˜3 × 108 at room temperature. The nonlinear effect on the parametric amplification is also investigated, as well as the thermomechanical noise squeezing. This system offers the possibility to integrate electrical, optical and mechanical degrees of freedom without compromising the exceptional material properties of SiN membranes, and can be a useful platform for studying cavity optoelectromechanics.

  2. ¿Cirugía coronaria sin bomba para todos?

    Directory of Open Access Journals (Sweden)

    José María Melero Tejedor

    2006-10-01

    Full Text Available En la pasada década importantes desarrollos técnicos han hecho posible que la cirugía coronaria sin circulación extracorpórea se convierta en un procedimiento rutinario y reproducible. Se presenta la evolución de esta técnica en nuestro hospital durante estos 10 años, el protocolo quirúrgico utilizado, los resultados obtenidos y las motivaciones para extender su uso a todos los pacientes. A pesar de las controversias suscitadas, se espera que la cirugía coronaria sin circulación extracorpórea continúe expandiéndose y los futuros cirujanos cardíacos deben estar preparados para ello.

  3. Adaptive Federal Kalman Filtering for SINS/GPS Integrated System

    Institute of Scientific and Technical Information of China (English)

    杨勇; 缪玲娟

    2003-01-01

    A new adaptive federal Kalman filter for a strapdown integrated navigation system/global positioning system (SINS/GPS) is given. The developed federal Kalman filter is based on the trace operation of parameters estimation's error covariance matrix and the spectral radius of update measurement noise variance-covariance matrix for the proper choice of the filter weight and hence the filter gain factors. Theoretical analysis and results from simulation in which the SINS/GPS was compared to conventional Kalman filter are presented. Results show that the algorithm of this adaptive federal Kalman filter is simpler than that of the conventional one. Furthermore, it outperforms the conventional Kalman filter when the system is undertaken measurement malfunctions because of its possession of adaptive ability. This filter can be used in the vehicle integrated navigation system.

  4. The black Arab as a substitution for sin and guilt

    Directory of Open Access Journals (Sweden)

    Petrović Radmilo

    2009-01-01

    Full Text Available The figure of the Black Arab as a form of guilt and sin is a well-established memorial pattern throughout the Mediterranean world, having already existed for more than 3000 years. This text is focused on two different types of interpretation of the Black Stone and its semantic relation with the symbolized figure of Black Arab in the oral traditions of Mediterranean peoples - Jewish religion and Islamic eschatology. The transformation of the signification of the Black Stone was transferred to the Islamic religion in the act of pilgrimage. The Jewish practice of transferring sin and guilt is related with the Iranian-Manichean Ahura Mazda-Ahriman, and the ancient Greek goddess Hecate. All manifestations of the Black Arab left a deep trace on Slavic spiritual life through the Slavic gods Chernobog, Triglav and Toyan and consequently on the deeply rooted conception of all Slavic peoples that the Black Arab was a black demon of death and the underworld.

  5. Back scattering involving embedded silicon nitride (SiN) nanoparticles for c-Si solar cells

    Science.gov (United States)

    Ghosh, Hemanta; Mitra, Suchismita; Siddiqui, M. S.; Saxena, A. K.; Chaudhuri, Partha; Saha, Hiranmay; Banerjee, Chandan

    2018-04-01

    A novel material, structure and method of synthesis for dielectric light trapping have been presented in this paper. First, the light scattering behaviour of silicon nitride nanoparticles have been theoretically studied in order to find the optimized size for dielectric back scattering by FDTD simulations from Lumerical Inc. The optical results have been used in electrical analysis and thereby, estimate the effect of nanoparticles on efficiency of the solar cells depending on substrate thickness. Experimentally, silicon nitride (SiN) nanoparticles have been formed using hydrogen plasma treatment on SiN layer deposited by Plasma Enhanced Chemical Vapour Deposition (PECVD). The size and area coverage of the nanoparticles were controlled by varying the working pressure, power density and treatment duration. The nanoparticles were integrated with partial rear contact c-Si solar cells as dielectric back reflector structures for the light trapping in thin silicon solar cells. Experimental results revealed the increases of current density by 2.7% in presence of SiN nanoparticles.

  6. Misattribution, false recognition and the sins of memory.

    Science.gov (United States)

    Schacter, D L; Dodson, C S

    2001-09-29

    Memory is sometimes a troublemaker. Schacter has classified memory's transgressions into seven fundamental 'sins': transience, absent-mindedness, blocking, misattribution, suggestibility, bias and persistence. This paper focuses on one memory sin, misattribution, that is implicated in false or illusory recognition of episodes that never occurred. We present data from cognitive, neuropsychological and neuroimaging studies that illuminate aspects of misattribution and false recognition. We first discuss cognitive research examining possible mechanisms of misattribution associated with false recognition. We also consider ways in which false recognition can be reduced or avoided, focusing in particular on the role of distinctive information. We next turn to neuropsychological research concerning patients with amnesia and Alzheimer's disease that reveals conditions under which such patients are less susceptible to false recognition than are healthy controls, thus providing clues about the brain mechanisms that drive false recognition. We then consider neuroimaging studies concerned with the neural correlates of true and false recognition, examining when the two forms of recognition can and cannot be distinguished on the basis of brain activity. Finally, we argue that even though misattribution and other memory sins are annoying and even dangerous, they can also be viewed as by-products of adaptive features of memory.

  7. Non-metal single/dual doped carbon quantum dots: a general flame synthetic method and electro-catalytic properties

    Science.gov (United States)

    Han, Yuzhi; Tang, Di; Yang, Yanmei; Li, Chuanxi; Kong, Weiqian; Huang, Hui; Liu, Yang; Kang, Zhenhui

    2015-03-01

    A combustion flame method is developed for the convenient and scalable fabrication of single- and dual-doped carbon quantum dots (CQDs) (N-CQDs, B-CQDs, P-CQDs, and S-CQDs and dual-doped B,N-CQDs, P,N-CQDs, and S,N-CQDs), and the doping contents can be easily adjusted by simply changing the concentrations of precursors in ethanol. These single/dual-doped CQDs, especially B,N-CQDs, show high catalytic activities for the oxygen reduction reaction.A combustion flame method is developed for the convenient and scalable fabrication of single- and dual-doped carbon quantum dots (CQDs) (N-CQDs, B-CQDs, P-CQDs, and S-CQDs and dual-doped B,N-CQDs, P,N-CQDs, and S,N-CQDs), and the doping contents can be easily adjusted by simply changing the concentrations of precursors in ethanol. These single/dual-doped CQDs, especially B,N-CQDs, show high catalytic activities for the oxygen reduction reaction. Electronic supplementary information (ESI) available: TEM images, UV-Vis absorption, PL, Raman, FTIR, XPS, CV, and LSV data of single/dual doped CQDs, a table for the calculated mass concentrations of different atoms in various B, N, P or S containing CQDs and a table for summary of the ORR performance of various catalysts in an O2-saturated 0.1 M KOH solution. See DOI: 10.1039/c4nr07116f

  8. A facile single injection Hydrothermal method for the synthesis of thiol capped CdTe Quantum dots as light harvesters

    Energy Technology Data Exchange (ETDEWEB)

    Jai Kumar, B.; Sumanth Kumar, D.; Mahesh, H.M., E-mail: hm_mahesh@rediffmail.com

    2016-10-15

    A facile, Single Injection Hydrothermal (SIH) method has been developed to synthesize high quality 3-Mercaptopropionic Acid (MPA) stabilized aqueous CdTe QDs, entirely in ambient environment. The synthesis protocol eliminates the use of inert atmosphere for reducing elemental Tellurium powder to Te precursor avoiding the oxidation of Te powder. The XRD result revealed that the synthesized QDs are in cubic zincblende type crystalline structure, without signature of Te oxidation. FTIR spectra have confirmed the attachment of short chained organic compound MPA to the surface of QDs by covalent bond. The Quantum confinement effect was clearly evident by shift in Longitudinal Optic (LO) peak of Raman spectra and absorption peak wavelength with respect to bulk CdTe materials. The optical direct band gap energy of CdTe QDs is between 3.63 eV to 1.96 eV and QDs size below 6 nm, confirm the QDs are well under strong Quantum confinement regime. Also, photoluminescence spectra depict a stable and high luminescence emission from green to dark red color. All these results corroborate that the synthesis of CdTe QDs procedure is very advantageous and present a simple, economical and easily up scalable method for large scale production.

  9. High Efficiency Quantum Well Waveguide Solar Cells and Methods for Constructing the Same

    Science.gov (United States)

    Welser, Roger E. (Inventor); Sood, Ashok K. (Inventor)

    2014-01-01

    Photon absorption, and thus current generation, is hindered in conventional thin-film solar cell designs, including quantum well structures, by the limited path length of incident light passing vertically through the device. Optical scattering into lateral waveguide structures provides a physical mechanism to increase photocurrent generation through in-plane light trapping. However, the insertion of wells of high refractive index material with lower energy gap into the device structure often results in lower voltage operation, and hence lower photovoltaic power conversion efficiency. The voltage output of an InGaAs quantum well waveguide photovoltaic device can be increased by employing a III-V material structure with an extended wide band gap emitter heterojunction. Analysis of the light IV characteristics reveals that non-radiative recombination components of the underlying dark diode current have been reduced, exposing the limiting radiative recombination component and providing a pathway for realizing solar-electric conversion efficiency of 30% or more in single junction cells.

  10. Methods for polarized light emission from CdSe quantum dot based monolithic pillar microcavities

    Energy Technology Data Exchange (ETDEWEB)

    Seyfried, Moritz; Kalden, Joachim; Sebald, Kathrin; Gutowski, Juergen; Kruse, Carsten; Hommel, Detlef [Institute of Solid State Physics, University of Bremen (Germany)

    2010-07-01

    A lifting of the polarization degeneracy of the fundamental cavity mode in pillar microcavities (MCs) would allow for controlling the polarization state of the emitted photons. Therefore, monolithic VCSEL structures were grown by molecular beam epitaxy containing either one CdSe/ZnSSe quantum dot layer or three quantum well layers as active material. By using focused-ion-beam etching, MC pillars with different geometries were prepared out of the planar samples. Among these are circularly shaped pillar MCs with diameters in the range from 500 nm up to 4 {mu}m and quality factors of up to 7860, elliptically shaped MCs, and so-called photonic molecules consisting of circular pillar MCs which are connected by small bars. Polarization dependent photoluminescence investigations of the fundamental cavity mode reveal a lifting of the polarization degeneracy for all three types of MCs. The energy splitting of up to 0.42 meV in the circularly shaped pillar MCs is probably caused by anisotropic strain conditions within the sample and directly dependent on the pillar diameter, whereas the larger energy splitting of up to 0.72 meV for the photonic molecules or even 4.5 meV for the elliptically shaped MC is based on their asymmetric cross sections.

  11. A Novel Robust H∞ Filter Based on Krein Space Theory in the SINS/CNS Attitude Reference System

    Directory of Open Access Journals (Sweden)

    Fei Yu

    2016-03-01

    Full Text Available Owing to their numerous merits, such as compact, autonomous and independence, the strapdown inertial navigation system (SINS and celestial navigation system (CNS can be used in marine applications. What is more, due to the complementary navigation information obtained from two different kinds of sensors, the accuracy of the SINS/CNS integrated navigation system can be enhanced availably. Thus, the SINS/CNS system is widely used in the marine navigation field. However, the CNS is easily interfered with by the surroundings, which will lead to the output being discontinuous. Thus, the uncertainty problem caused by the lost measurement will reduce the system accuracy. In this paper, a robust H∞ filter based on the Krein space theory is proposed. The Krein space theory is introduced firstly, and then, the linear state and observation models of the SINS/CNS integrated navigation system are established reasonably. By taking the uncertainty problem into account, in this paper, a new robust H∞ filter is proposed to improve the robustness of the integrated system. At last, this new robust filter based on the Krein space theory is estimated by numerical simulations and actual experiments. Additionally, the simulation and experiment results and analysis show that the attitude errors can be reduced by utilizing the proposed robust filter effectively when the measurements are missing discontinuous. Compared to the traditional Kalman filter (KF method, the accuracy of the SINS/CNS integrated system is improved, verifying the robustness and the availability of the proposed robust H∞ filter.

  12. Study of optimum methods of optical communication. [accounting for the effects of the turbulent atmosphere and quantum mechanics

    Science.gov (United States)

    Harger, R. O.

    1974-01-01

    Abstracts are reported relating to the techniques used in the research concerning optical transmission of information. Communication through the turbulent atmosphere, quantum mechanics, and quantum communication theory are discussed along with the results.

  13. Physical interpretation of Monte Carlo wave-function and stochastic Schroedinger equation methods for cavity quantum electrodynamics

    International Nuclear Information System (INIS)

    Kist, Tarso B.L.; Orszag, M.; Davidovich, L.

    1997-01-01

    The dynamics of open system is frequently modeled in terms of a small system S coupled to a reservoir R, the last having an infinitely larger number of degree of freedom than S. Usually the dynamics of the S variables may be of interest, which can be studied using either Langevin equations, or master equations, or yet the path integral formulation. Useful alternatives for the master equation method are the Monte Carlo Wave-function method (MCWF), and Stochastic Schroedinger Equations (SSE's). The methods MCWF and SSE's recently experienced a fast development both in their theoretical background and applications to the study of the dissipative quantum systems dynamics in quantum optics. Even though these alternatives can be shown to be formally equivalent to the master equation approach, they are often regarded as mathematical tricks, with no relation to a concrete physical evolution of the system. The advantage of using them is that one has to deal with state vectors, instead of density matrices, thus reducing the total amount of matrix elements to be calculated. In this work, we consider the possibility of giving a physical interpretation to these methods, in terms of continuous measurements made on the evolving system. We show that physical realizations of the two methods are indeed possible, for a mode of the electromagnetic field in a cavity interacting with a continuum of modes corresponding to the field outside the cavity. Two schemes are proposed, consisting of a mode of the electromagnetic field interacting with a beam of Rydberg two-level atoms. In these schemes, the field mode plays the role of a small system and the atomic beam plays the role of a reservoir (infinitely larger number of degrees of freedom at finite temperature, the interaction between them being given by the Jaynes-Cummings model

  14. A full quantum analysis of the Stern–Gerlach experiment using the evolution operator method: analyzing current issues in teaching quantum mechanics

    International Nuclear Information System (INIS)

    Benítez Rodríguez, E; Aguilar, L M Arévalo; Martínez, E Piceno

    2017-01-01

    To the quantum mechanics specialists community it is a well-known fact that the famous original Stern–Gerlach experiment (SGE) produces entanglement between the external degrees of freedom (position) and the internal degree of freedom (spin) of silver atoms. Despite this fact, almost all textbooks on quantum mechanics explain this experiment using a semiclassical approach, where the external degrees of freedom are considered classical variables, the internal degree is treated as a quantum variable, and Newton's second law is used to describe the dynamics. In the literature there are some works that analyze this experiment in its full quantum mechanical form. However, astonishingly, to the best of our knowledge the original experiment, where the initial states of the spin degree of freedom are randomly oriented coming from the oven, has not been analyzed yet in the available textbooks using the Schrödinger equation (to the best of our knowledge there is only one paper that treats this case: Hsu et al (2011 Phys. Rev. A 83 012109)). Therefore, in this contribution we use the time-evolution operator to give a full quantum mechanics analysis of the SGE when the initial state of the internal degree of freedom is completely random, i.e. when it is a statistical mixture. Additionally, as the SGE and the development of quantum mechanics are heavily intermingled, we analyze some features and drawbacks in the current teaching of quantum mechanics. We focus on textbooks that use the SGE as a starting point, based on the fact that most physicist do not use results from physics education research, and comment on traditional pedagogical attitudes in the physics community. (paper)

  15. Theoretical study of isoelectronic SinM clusters (M=Sc-,Ti,V+; n=14-18)

    DEFF Research Database (Denmark)

    Torres, M. B.; Fernandez Sanchez, Eva; Balbás, L. C.

    2007-01-01

    We study, from first-principles quantum mechanical calculations, the structural and electronic properties of several low-lying energy equilibrium structures of isoelectronic SinM clusters (M=Sc-,Ti,V+) for n=14-18. The main result is that those clusters with n=16 are more stable than its neighbors...... of the spherical potential model). The structures of the two lowest energy isomers of Si16M are nearly degenerate, and consist of the Frank-Kasper polyhedron and a distortion of that polyhedron. The first structure is the ground state for M=V+, and the second is the ground state for Ti and Sc-. For the lowest...... energy isomers of clusters SinM with n=14-18, we analyze the changes with size n, and impurity M of several quantities: binding energy, second difference of total energy, HOMO-LUMO gap, adiabatic electron affinity, addition energy of a Si atom, and addition energy of an M impurity to a pure Si-n cluster...

  16. Quantum propagation and confinement in 1D systems using the transfer-matrix method

    International Nuclear Information System (INIS)

    Pujol, Olivier; Carles, Robert; Pérez, José-Philippe

    2014-01-01

    The aim of this article is to provide some Matlab scripts to the teaching community in quantum physics. The scripts are based on the transfer-matrix formalism and offer a very efficient and versatile tool to solve problems of a physical object (electron, proton, neutron, etc) with one-dimensional (1D) stationary potential energy. Resonant tunnelling through a multiple-barrier or confinement in wells of various shapes is particularly analysed. The results are quantitatively discussed with semiconductor heterostructures, harmonic and anharmonic molecular vibrations, or neutrons in a gravity field. Scripts and other examples (hydrogen-like ions and transmission by a smooth variation of potential energy) are available freely at http://www-loa.univ-lille1.fr/~pujol in three languages: English, French and Spanish. (paper)

  17. An Image Enhancement Method Using the Quantum-Behaved Particle Swarm Optimization with an Adaptive Strategy

    Directory of Open Access Journals (Sweden)

    Xiaoping Su

    2013-01-01

    Full Text Available Image enhancement techniques are very important to image processing, which are used to improve image quality or extract the fine details in degraded images. In this paper, two novel objective functions based on the normalized incomplete Beta transform function are proposed to evaluate the effectiveness of grayscale image enhancement and color image enhancement, respectively. Using these objective functions, the parameters of transform functions are estimated by the quantum-behaved particle swarm optimization (QPSO. We also propose an improved QPSO with an adaptive parameter control strategy. The QPSO and the AQPSO algorithms, along with genetic algorithm (GA and particle swarm optimization (PSO, are tested on several benchmark grayscale and color images. The results show that the QPSO and AQPSO perform better than GA and PSO for the enhancement of these images, and the AQPSO has some advantages over QPSO due to its adaptive parameter control strategy.

  18. Efficiencies of Dye-Sensitized Solar Cells using Ferritin-Encapsulated Quantum Dots with Various Staining Methods

    Science.gov (United States)

    Perez, Luis

    Dye-sensitized solar cells (DSSC) have the potential to replace traditional and cost-inefficient crystalline silicon or ruthenium solar cells. This can only be accomplished by optimizing DSSC's energy efficiency. One of the major components in a dye-sensitized solar cell is the porous layer of titanium dioxide. This layer is coated with a molecular dye that absorbs sunlight. The research conducted for this paper focuses on the different methods used to dye the porous TiO2 layer with ferritin-encapsulated quantum dots. Multiple anodes were dyed using a method known as SILAR which involves deposition through alternate immersion in two different solutions. The efficiencies of DSSCs with ferritin-encapsulated lead sulfide dye deposited using SILAR were subsequently compared against the efficiencies produced by cells using the traditional immersion method. It was concluded that both methods resulted in similar efficiencies (? .074%) however, the SILAR method dyed the TiO2 coating significantly faster than the immersion method. On a related note, our experiments concluded that conducting 2 SILAR cycles yields the highest possible efficiency for this particular binding method. National Science Foundation.

  19. Scholar-activating teaching materials for quantum physics. Pt. 2. Basic facts of quantum physics and heuristic methods; Schueleraktivierende Unterrichtsmaterialien zur Quantenphysik. T. 2. Grundfakten der Quantenphysik und heuristische Methoden

    Energy Technology Data Exchange (ETDEWEB)

    Huebel, Horst

    2010-07-01

    Traditionally in the center of interest on quantum physics referring to schools the question lies, whether electrons and photons are now particles or waves, a question, which is often characterized by the phrase ''wave-particle dualism'', which notoriously not exists in its original meaning. Against that by the author - basing on important preparatory works of Kueblbeck and Mueller - a new concept for the treatment of quantum physics for the school was proposed, which puts ''basic facts'' in the foreground, comparable with the Kueblbeck-Mueller ''characteristic features''. The ''basic facts'' are similar to axioms of quantum physics, by means of which a large number of experiments and phenomena can be ''explained'' at least qualitatively - in a heuristic way -. Instead of the so-called ''wave-particle dualism'' here uncertainty and complementarity are put in the foreground. The new concept is in the Internet under http://www.forphys.de extensively presented with many further materials. In the partial volumes of this publication manifold and carefully elaborated teaching materials are presented, by means of which scholars can get themselves the partial set of quantum physics referring to schools by different methods like learn at stations, short referates, Internet research, group puzzle, the query-sheet or the card-index method etc. In the present 2. part materials for the ''basic facts'' of quantum physics are prepared, by which also modern experiments can be interpreted. Here deals it with the getting of knowledge and application of the ''basic Facts''. This pursues also by real scholar experiments, simulations and analogy tests. The scholars obtain so more simply than generally a deeper insight in quantum physics.

  20. Piezomodulated reflectivity on CdMnTe/CdTe quantum well structures as a new standard characterization method

    Energy Technology Data Exchange (ETDEWEB)

    Kurtz, E.; Schmitt, K.; Hommel, D.; Waag, A.; Bicknell-Tassius, R.N.; Landwehr, G. (Physikalisches Inst., Univ. Wuerzburg (Germany))

    1993-01-30

    Piezomodulated reflectivity (PZR) measurements are reported for the first time as a standard characterization method for CdMnTe/CdTe single (SQW) and multiple (MQW) quantum wells grown by molecular beam epitaxy on CdTe substrates 1 mm thick. Previously, modulation spectroscopy studies of II-VI structures required thin substrates which needed special preparation. In this paper we present studies of optical properties of CdMnTe/CdTe SQWs and MWQs using the PZR technique. The samples, mounted on a sinusoidally driven piezoelectric transducer are subjected to an alternating strain. Exploiting ''lock-in'' techniques, the first derivative of the reflectivity is measured directly. Specific electronic transitions, e.g. excitons, are well resolved in the modulated spectrum and can be easily identified. This makes PZR a very sensitive and powerful tool for the characterization of quantum well structures, and a useful complement to other standard techniques such as photoluminescence and excitation spectroscopy. (orig.).

  1. Family of Quantum Sources for Improving Near Field Accuracy in Transducer Modeling by the Distributed Point Source Method

    Directory of Open Access Journals (Sweden)

    Dominique Placko

    2016-10-01

    Full Text Available The distributed point source method, or DPSM, developed in the last decade has been used for solving various engineering problems—such as elastic and electromagnetic wave propagation, electrostatic, and fluid flow problems. Based on a semi-analytical formulation, the DPSM solution is generally built by superimposing the point source solutions or Green’s functions. However, the DPSM solution can be also obtained by superimposing elemental solutions of volume sources having some source density called the equivalent source density (ESD. In earlier works mostly point sources were used. In this paper the DPSM formulation is modified to introduce a new kind of ESD, replacing the classical single point source by a family of point sources that are referred to as quantum sources. The proposed formulation with these quantum sources do not change the dimension of the global matrix to be inverted to solve the problem when compared with the classical point source-based DPSM formulation. To assess the performance of this new formulation, the ultrasonic field generated by a circular planer transducer was compared with the classical DPSM formulation and analytical solution. The results show a significant improvement in the near field computation.

  2. A genetic-algorithm-based method to find unitary transformations for any desired quantum computation and application to a one-bit oracle decision problem

    Energy Technology Data Exchange (ETDEWEB)

    Bang, Jeongho [Seoul National University, Seoul (Korea, Republic of); Hanyang University, Seoul (Korea, Republic of); Yoo, Seokwon [Hanyang University, Seoul (Korea, Republic of)

    2014-12-15

    We propose a genetic-algorithm-based method to find the unitary transformations for any desired quantum computation. We formulate a simple genetic algorithm by introducing the 'genetic parameter vector' of the unitary transformations to be found. In the genetic algorithm process, all components of the genetic parameter vectors are supposed to evolve to the solution parameters of the unitary transformations. We apply our method to find the optimal unitary transformations and to generalize the corresponding quantum algorithms for a realistic problem, the one-bit oracle decision problem, or the often-called Deutsch problem. By numerical simulations, we can faithfully find the appropriate unitary transformations to solve the problem by using our method. We analyze the quantum algorithms identified by the found unitary transformations and generalize the variant models of the original Deutsch's algorithm.

  3. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    International Nuclear Information System (INIS)

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-01-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  4. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    ..., quantum metrology, spin squeezing, control of decoherence and many other key topics. Readers are guided through the principles of quantum optics and their uses in a wide variety of areas including quantum information science and quantum mechanics...

  5. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

    International Nuclear Information System (INIS)

    Blaise, Philippe

    1998-01-01

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

  6. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.

    Science.gov (United States)

    Wang, Bo; Truhlar, Donald G

    2013-02-12

    Tuned and balanced redistributed charge schemes have been developed for modeling the electrostatic fields of bonds that are cut by a quantum mechanical-molecular mechanical boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. First, the charge is balanced by adjusting the charge on the MM boundary atom to conserve the total charge of the entire QM/MM system. In the balanced smeared redistributed charge (BSRC) scheme, the adjusted MM boundary charge is smeared with a smearing width of 1.0 Å and is distributed in equal portions to the midpoints of the bonds between the MM boundary atom and the MM atoms bonded to it; in the balanced redistributed charge-2 (BRC2) scheme, the adjusted MM boundary charge is distributed as point charges in equal portions to the MM atoms that are bonded to the MM boundary atom. The QM subsystem is capped by a fluorine atom that is tuned to reproduce the sum of partial atomic charges of the uncapped portion of the QM subsystem. The new aspect of the present study is a new way to carry out the tuning process; in particular, the CM5 charge model, rather than the Mulliken population analysis applied in previous studies, is used for tuning the capping atom that terminates the dangling bond of the QM region. The mean unsigned error (MUE) of the QM/MM deprotonation energy for a 15-system test suite of deprotonation reactions is 2.3 kcal/mol for the tuned BSRC scheme (TBSRC) and 2.4 kcal/mol for the tuned BRC2 scheme (TBRC2). As was the case for the original tuning method based on Mulliken charges, the new tuning method performs much better than using conventional hydrogen link atoms, which have an MUE on this test set of about 7 kcal/mol. However, the new scheme eliminates the need to use small basis sets, which can be problematic, and it allows one to be more consistent by tuning the parameters with whatever basis set is appropriate for applications. (Alternatively, since the tuning parameters and partial charges

  7. Quantum mechanics

    CERN Document Server

    Ghosh, P K

    2014-01-01

    Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.

  8. The 11S globulin Sin a 2 from yellow mustard seeds shows IgE cross-reactivity with homologous counterparts from tree nuts and peanut

    Directory of Open Access Journals (Sweden)

    Sirvent Sofía

    2012-12-01

    Full Text Available Abstract Background The 11S globulin Sin a 2 is a marker to predict severity of symptoms in mustard allergic patients. The potential implication of Sin a 2 in cross-reactivity with tree nuts and peanut has not been investigated so far. In this work, we studied at the IgG and IgE level the involvement of the 11S globulin Sin a 2 in cross-reactivity among mustard, tree nuts and peanut. Methods Eleven well-characterized mustard-allergic patients sensitized to Sin a 2 were included in the study. A specific anti-Sin a 2 serum was obtained in rabbit. Skin prick tests (SPT, enzyme-linked immunosorbent assay (ELISA, immunoblotting and IgG or IgE-inhibition immunoblotting experiments using purified Sin a 2, Sin a 1, Sin a 3, mustard, almond, hazelnut, pistachio, walnut or peanut extracts were performed. Results The rabbit anti-Sin a 2 serum showed high affinity and specificity to Sin a 2, which allowed us to demonstrate that Sin a 2 shares IgG epitopes with allergenic 11S globulins from tree nuts (almond, hazelnut, pistachio and walnut but not from peanut. All the patients included in the study had positive skin prick test to tree nuts and/or peanut and we subdivided them into two different groups according to their clinical symptoms after ingestion of such allergenic sources. We showed that 11S globulins contain conserved IgE epitopes involved in cross-reactivity among mustard, tree nuts and peanut as well as species-specific IgE epitopes. Conclusions The allergenic 11S globulin Sin a 2 from mustard is involved in cross-reactivity at the IgE level with tree nuts and peanut. Although the clinical relevance of the cross-reactive IgE epitopes present in 11S globulins needs to be investigated in further detail, our results contribute to improve the diagnosis and management of mustard allergic patients sensitized to Sin a 2.

  9. Is n sin θ conserved along the light path?

    Science.gov (United States)

    Noorbala, Mahdiyar; Sepehrinia, Reza

    2016-03-01

    Snell’s law states that the quantity n{sin}θ is unchanged in refraction of light passing from one medium to another. We inquire whether this is true in the general case where the speed of light varies continuously within a medium. It turns out to be an instructive exercise in application of Snell’s law and Fermat’s principle. It also provides good pedagogical problems in calculus of variations to deal with the subtleties of a variable domain of integration and inclusion of constraints. The final result of these exercises is that, contrary to an initial expectation, the answer to the question in the title is negative.

  10. Quantum logic

    International Nuclear Information System (INIS)

    Mittelstaedt, P.

    1979-01-01

    The subspaces of Hilbert space constitute an orthocomplemented quasimodular lattice Lsub(q) for which neither a two-valued function nor generalized truth function exist. A generalisation of the dialogic method can be used as an interpretation of a lattice Lsub(qi), which may be considered as the intuitionistic part of Lsub(q). Some obvious modifications of the dialogic method are introduced which come from the possible incommensurability of propositions about quantum mechanical systems. With the aid of this generalized dialogic method a propositional calculus Qsub(eff) is derived which is similar to the calculus of effective (intuitionistic) logic, but contains a few restrictions which are based on the incommensurability of quantum mechanical propositions. It can be shown within the framework of the calculus Qsub(eff) that the value-definiteness of the elementary propositions which are proved by quantum mechanical propositions is inherited by all finite compund propositions. In this way one arrives at the calculus Q of full quantum logic which incorporates the principle of excluded middle for all propositions and which is a model for the lattice Lsub(q). (Auth.)

  11. Numerical method to calculate the quantum transmission, resonance and eigenvalue energies: application to a biased multibarrier systems

    Energy Technology Data Exchange (ETDEWEB)

    Maiz, F., E-mail: fethimaiz@gmail.com [University of Cartage, Nabeul Engineering Preparatory Institute, Merazka, 8000 Nabeul (Tunisia); King Khalid University, Faculty of Science, Physics Department, PO Box 9004, Abha 61413 (Saudi Arabia)

    2015-04-15

    A novel method to calculate the quantum transmission, resonance and eigenvalue energies forming the sub-bands structure of non-symmetrical, non-periodical semiconducting heterostructure potential has been proposed in this paper. The method can be applied on a multilayer system with varying thickness of the layer and effective mass of electrons and holes. Assuming an approximated effective mass and using Bastard's boundary conditions, Schrödinger equation at each media is solved and then using a confirmed recurrence method, the transmission and reflection coefficients and the energy quantification condition are expressed. They are simple combination of coupled equations. Schrödinger's equation solutions are Airy functions or plane waves, depending on the electrical potential energy slope. To illustrate the feasibility of the proposed method, the N barriers – (N−1) wells structure for N=3, 5, 8, 9, 17 and 35 are studied. All results show very good agreements with previously published results obtained from applying different methods on similar systems.

  12. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

    The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

  13. Interactions between N-acetyl-L-cysteine protected CdTe quantum dots and doxorubicin through spectroscopic method

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Xiupei, E-mail: xiupeiyang@163.com [Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province, Nanchong 637000 (China); College of Chemistry and Chemical Engineering, China West Normal University, Nanchong 637000 (China); Lin, Jia; Liao, Xiulin; Zong, Yingying; Gao, Huanhuan [College of Chemistry and Chemical Engineering, China West Normal University, Nanchong 637000 (China)

    2015-06-15

    Highlights: • CdTe quantum dots with the diameter of 3–5 nm were synthesized in aqueous solution. • The modified CdTe quantum dots showed well fluorescence properties. • The interaction between the CdTe quantum dots and doxorubicin (DR) was investigated. - Abstract: N-acetyl-L-cysteine protected cadmium telluride quantum dots with a diameter of 3–5 nm were synthesized in aqueous solution. The interaction between N-acetyl-L-cysteine/cadmium telluride quantum dots and doxorubicin was investigated by ultraviolet–visible absorption and fluorescence spectroscopy at physiological conditions (pH 7.2, 37 °C). The results indicate that electron transfer has occurred between N-acetyl-L-cysteine/cadmium telluride quantum dots and doxorubicin under light illumination. The quantum dots react readily with doxorubicin to form a N-acetyl-L-cysteine/cadmium telluride-quantum dots/doxorubicin complex via electrostatic attraction between the −NH{sub 3}{sup +} moiety of doxorubicin and the −COO{sup −} moiety of N-acetyl-L-cysteine/cadmium telluride quantum dots. The interaction of N-acetyl-L-cysteine/cadmium telluride-quantum dots/doxorubicin complex with bovine serum albumin was studied as well, showing that the complex might induce the conformation change of bovine serum due to changes in microenvironment of bovine serum.

  14. Interactions between N-acetyl-L-cysteine protected CdTe quantum dots and doxorubicin through spectroscopic method

    International Nuclear Information System (INIS)

    Yang, Xiupei; Lin, Jia; Liao, Xiulin; Zong, Yingying; Gao, Huanhuan

    2015-01-01

    Highlights: • CdTe quantum dots with the diameter of 3–5 nm were synthesized in aqueous solution. • The modified CdTe quantum dots showed well fluorescence properties. • The interaction between the CdTe quantum dots and doxorubicin (DR) was investigated. - Abstract: N-acetyl-L-cysteine protected cadmium telluride quantum dots with a diameter of 3–5 nm were synthesized in aqueous solution. The interaction between N-acetyl-L-cysteine/cadmium telluride quantum dots and doxorubicin was investigated by ultraviolet–visible absorption and fluorescence spectroscopy at physiological conditions (pH 7.2, 37 °C). The results indicate that electron transfer has occurred between N-acetyl-L-cysteine/cadmium telluride quantum dots and doxorubicin under light illumination. The quantum dots react readily with doxorubicin to form a N-acetyl-L-cysteine/cadmium telluride-quantum dots/doxorubicin complex via electrostatic attraction between the −NH 3 + moiety of doxorubicin and the −COO − moiety of N-acetyl-L-cysteine/cadmium telluride quantum dots. The interaction of N-acetyl-L-cysteine/cadmium telluride-quantum dots/doxorubicin complex with bovine serum albumin was studied as well, showing that the complex might induce the conformation change of bovine serum due to changes in microenvironment of bovine serum

  15. Controllable synthesis and characterization of CdS quantum dots by a microemulsion-mediated hydrothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Rongrong; Han, Boning; Yang, Lin, E-mail: yanglin@hbu.edu.cn; Yang, Yanmin; Xu, Ying; Mai, Yaohua, E-mail: yaohuamai@hbu.edu.cn

    2016-04-15

    CdS QDs were successfully synthesized through a chemical reaction between cadmium acetate dehydrate and thioacetamide by using a microemulsion-mediated hydrothermal method. The properties of as-prepared CdS QDs can be controlled by using Emulsifier OP and CTAB surfactant, which produce a universal cubic phase and an unusual hexagonal phase, respectively. As a comparison, CdS QDs prepared by CTAB exhibit a better crystallinity and dispersibility. A possible mechanism involving the critical role of surfactant in the formation of crystal structure has also been explored in this paper. It is also found that the crystal size gradually increase with the increase of temperature, and the observation of red-shift in the absorption and emission peaks gives a clear evidence of the quantum confinement effect. All the desired properties of CdS QDs synthesized in this study imply the possibility of the preparation of high quality QDs under the appropriate reaction conditions.

  16. Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems.

    Science.gov (United States)

    Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan

    2015-12-03

    Carrying out free energy simulations (FES) using quantum mechanical (QM) Hamiltonians remains an attractive, albeit elusive goal. Renewed efforts in this area have focused on using "indirect" thermodynamic cycles to connect "low level" simulation results to "high level" free energies. The main obstacle to computing converged free energy results between molecular mechanical (MM) and QM (ΔA(MM→QM)), as recently demonstrated by us and others, is differences in the so-called "stiff" degrees of freedom (e.g., bond stretching) between the respective energy surfaces. Herein, we demonstrate that this problem can be efficiently circumvented using nonequilibrium work (NEW) techniques, i.e., Jarzynski's and Crooks' equations. Initial applications of computing ΔA(NEW)(MM→QM), for blocked amino acids alanine and serine as well as to generate butane's potentials of mean force via the indirect QM/MM FES method, showed marked improvement over traditional FES approaches.

  17. Collective motion in prolate γ-rigid nuclei within minimal length concept via a quantum perturbation method

    Science.gov (United States)

    Chabab, M.; El Batoul, A.; Lahbas, A.; Oulne, M.

    2018-05-01

    Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate γ-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method (QPM), by considering a scaled Davidson potential in β shape variable. In the resulting solution, called X(3)-D-ML, the ground state and the first β-band are all studied as a function of the free parameters. The fact of introducing the minimal length concept with a QPM makes the model very flexible and a powerful approach to describe nuclear collective excitations of a variety of vibrational-like nuclei. The introduction of scaling parameters in the Davidson potential enables us to get a physical minimum of this latter in comparison with previous works. The analysis of the corrected wave function, as well as the probability density distribution, shows that the minimal length parameter has a physical upper bound limit.

  18. Efficient analysis of mode profiles in elliptical microcavity using dynamic-thermal electron-quantum medium FDTD method.

    Science.gov (United States)

    Khoo, E H; Ahmed, I; Goh, R S M; Lee, K H; Hung, T G G; Li, E P

    2013-03-11

    The dynamic-thermal electron-quantum medium finite-difference time-domain (DTEQM-FDTD) method is used for efficient analysis of mode profile in elliptical microcavity. The resonance peak of the elliptical microcavity is studied by varying the length ratio. It is observed that at some length ratios, cavity mode is excited instead of whispering gallery mode. This depicts that mode profiles are length ratio dependent. Through the implementation of the DTEQM-FDTD on graphic processing unit (GPU), the simulation time is reduced by 300 times as compared to the CPU. This leads to an efficient optimization approach to design microcavity lasers for wide range of applications in photonic integrated circuits.

  19. Setting value optimization method in integration for relay protection based on improved quantum particle swarm optimization algorithm

    Science.gov (United States)

    Yang, Guo Sheng; Wang, Xiao Yang; Li, Xue Dong

    2018-03-01

    With the establishment of the integrated model of relay protection and the scale of the power system expanding, the global setting and optimization of relay protection is an extremely difficult task. This paper presents a kind of application in relay protection of global optimization improved particle swarm optimization algorithm and the inverse time current protection as an example, selecting reliability of the relay protection, selectivity, quick action and flexibility as the four requires to establish the optimization targets, and optimizing protection setting values of the whole system. Finally, in the case of actual power system, the optimized setting value results of the proposed method in this paper are compared with the particle swarm algorithm. The results show that the improved quantum particle swarm optimization algorithm has strong search ability, good robustness, and it is suitable for optimizing setting value in the relay protection of the whole power system.

  20. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  1. ZnSe quantum dots based fluorescence quenching method for determination of paeoniflorin

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zhi [Center of Analysis, Guangdong Medical College, Dongguan 523808 (China); School of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006 (China); Chen, Jiayi; Liang, Qiaowen [School of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006 (China); Wu, Dudu [Center of Analysis, Guangdong Medical College, Dongguan 523808 (China); Zeng, Yuaner, E-mail: zengyuaner@126.com [School of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006 (China); Jiang, Bin, E-mail: gzjiangbin@hotmail.com [School of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006 (China)

    2014-01-15

    Water soluble ZnSe quantum dots (QDs) modified by mercaptoacetic acid (MAA) were used to determinate paeoniflorin in aqueous solutions by the fluorescence spectroscopic technique. The results showed that the fluorescence of the modified ZnSe QDs could be quenched by paeoniflorin effectively in physiological buffer solution. The optimum fluorescence intensity was found to be at incubation time 10 min, pH 7.0 and temperature 25 °C. Under the optimal conditions, the detection limit of paeoniflorin was 7.30×10{sup −7} mol L{sup −1}. Moreover, the quenching mechanism was discussed to be a static quenching procedure, which was proved by quenching rate constant K{sub q} (1.02×10{sup 13} L mol{sup −1} s{sup −1}). -- Highlights: • The fluorescence intensity of ZnSe QDs could be quenched by paeoniflorin. • Foreign substance showed insignificant effect for determination of paeoniflorin. • The quenching mechanism was discussed to be a static quenching procedure.

  2. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Aidan P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Multiscale Science Dept.; Swiler, Laura P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Optimization and Uncertainty Quantification Dept.; Trott, Christian R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Scalable Algorithms Dept.; Foiles, Stephen M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Computational Materials and Data Science Dept.; Tucker, Garritt J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Computational Materials and Data Science Dept.; Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering

    2015-03-15

    Here, we present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

  3. Quantum theory of anharmonic oscillators - a variational and systematic general approximation method

    International Nuclear Information System (INIS)

    Yamazaki, K.; Kyoto Univ.

    1984-01-01

    The paper investigates the energy levels and wavefunctions of an anharmonic oscillator characterised by the potential 1/2ω 2 q 2 +lambdaq 4 . As a lowest-order approximation an extremely simple formula for energy levels, Esub(i)sup(0) = (i+1/2)1/4(3/αsub(i)+αsub(i)), is derived (i being the quantum number of the energy level). This formula reproduces the exact energy levels within an error of about 1%. Systematically higher orders of the present perturbation theory are developed. The present second-order perturbation theory reduces the errors of the lowest-order results by a factor of about 1/5 in general. Various ranges (large, intermediate, small) of (i, lambda) are investigated and compared with the exact values obtained by other workers. For i = 0, 1, even the fourth-order perturbation calculation can be elaborated explicitly, which reduces the error to about 0.01% for any lambda. For small lambda it gives correct numerical coefficients up to lambda 4 terms, as it should. (author)

  4. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, A.P., E-mail: athomps@sandia.gov [Multiscale Science Department, Sandia National Laboratories, PO Box 5800, MS 1322, Albuquerque, NM 87185 (United States); Swiler, L.P., E-mail: lpswile@sandia.gov [Optimization and Uncertainty Quantification Department, Sandia National Laboratories, PO Box 5800, MS 1318, Albuquerque, NM 87185 (United States); Trott, C.R., E-mail: crtrott@sandia.gov [Scalable Algorithms Department, Sandia National Laboratories, PO Box 5800, MS 1322, Albuquerque, NM 87185 (United States); Foiles, S.M., E-mail: foiles@sandia.gov [Computational Materials and Data Science Department, Sandia National Laboratories, PO Box 5800, MS 1411, Albuquerque, NM 87185 (United States); Tucker, G.J., E-mail: gtucker@coe.drexel.edu [Computational Materials and Data Science Department, Sandia National Laboratories, PO Box 5800, MS 1411, Albuquerque, NM 87185 (United States); Department of Materials Science and Engineering, Drexel University, Philadelphia, PA 19104 (United States)

    2015-03-15

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

  5. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    International Nuclear Information System (INIS)

    Thompson, A.P.; Swiler, L.P.; Trott, C.R.; Foiles, S.M.; Tucker, G.J.

    2015-01-01

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum

  6. ZnSe quantum dots based fluorescence quenching method for determination of paeoniflorin

    International Nuclear Information System (INIS)

    Chen, Zhi; Chen, Jiayi; Liang, Qiaowen; Wu, Dudu; Zeng, Yuaner; Jiang, Bin

    2014-01-01

    Water soluble ZnSe quantum dots (QDs) modified by mercaptoacetic acid (MAA) were used to determinate paeoniflorin in aqueous solutions by the fluorescence spectroscopic technique. The results showed that the fluorescence of the modified ZnSe QDs could be quenched by paeoniflorin effectively in physiological buffer solution. The optimum fluorescence intensity was found to be at incubation time 10 min, pH 7.0 and temperature 25 °C. Under the optimal conditions, the detection limit of paeoniflorin was 7.30×10 −7 mol L −1 . Moreover, the quenching mechanism was discussed to be a static quenching procedure, which was proved by quenching rate constant K q (1.02×10 13 L mol −1 s −1 ). -- Highlights: • The fluorescence intensity of ZnSe QDs could be quenched by paeoniflorin. • Foreign substance showed insignificant effect for determination of paeoniflorin. • The quenching mechanism was discussed to be a static quenching procedure

  7. Quantum Instantons and Quantum Chaos

    OpenAIRE

    Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.; Rubin, S. G.

    1999-01-01

    Based on a closed form expression for the path integral of quantum transition amplitudes, we suggest rigorous definitions of both, quantum instantons and quantum chaos. As an example we compute the quantum instanton of the double well potential.

  8. Quantum metrology

    International Nuclear Information System (INIS)

    Xiang Guo-Yong; Guo Guang-Can

    2013-01-01

    The statistical error is ineluctable in any measurement. Quantum techniques, especially with the development of quantum information, can help us squeeze the statistical error and enhance the precision of measurement. In a quantum system, there are some quantum parameters, such as the quantum state, quantum operator, and quantum dimension, which have no classical counterparts. So quantum metrology deals with not only the traditional parameters, but also the quantum parameters. Quantum metrology includes two important parts: measuring the physical parameters with a precision beating the classical physics limit and measuring the quantum parameters precisely. In this review, we will introduce how quantum characters (e.g., squeezed state and quantum entanglement) yield a higher precision, what the research areas are scientists most interesting in, and what the development status of quantum metrology and its perspectives are. (topical review - quantum information)

  9. Excitonic quantum interference in a quantum dot chain with rings.

    Science.gov (United States)

    Hong, Suc-Kyoung; Nam, Seog Woo; Yeon, Kyu-Hwang

    2008-04-16

    We demonstrate excitonic quantum interference in a closely spaced quantum dot chain with nanorings. In the resonant dipole-dipole interaction model with direct diagonalization method, we have found a peculiar feature that the excitation of specified quantum dots in the chain is completely inhibited, depending on the orientational configuration of the transition dipole moments and specified initial preparation of the excitation. In practice, these excited states facilitating quantum interference can provide a conceptual basis for quantum interference devices of excitonic hopping.

  10. Simple method for sub-diffraction resolution imaging of cellular structures on standard confocal microscopes by three-photon absorption of quantum dots.

    Directory of Open Access Journals (Sweden)

    Anje Sporbert

    Full Text Available This study describes a simple technique that improves a recently developed 3D sub-diffraction imaging method based on three-photon absorption of commercially available quantum dots. The method combines imaging of biological samples via tri-exciton generation in quantum dots with deconvolution and spectral multiplexing, resulting in a novel approach for multi-color imaging of even thick biological samples at a 1.4 to 1.9-fold better spatial resolution. This approach is realized on a conventional confocal microscope equipped with standard continuous-wave lasers. We demonstrate the potential of multi-color tri-exciton imaging of quantum dots combined with deconvolution on viral vesicles in lentivirally transduced cells as well as intermediate filaments in three-dimensional clusters of mouse-derived neural stem cells (neurospheres and dense microtubuli arrays in myotubes formed by stacks of differentiated C2C12 myoblasts.

  11. Scalable optical quantum computer

    Energy Technology Data Exchange (ETDEWEB)

    Manykin, E A; Mel' nichenko, E V [Institute for Superconductivity and Solid-State Physics, Russian Research Centre ' Kurchatov Institute' , Moscow (Russian Federation)

    2014-12-31

    A way of designing a scalable optical quantum computer based on the photon echo effect is proposed. Individual rare earth ions Pr{sup 3+}, regularly located in the lattice of the orthosilicate (Y{sub 2}SiO{sub 5}) crystal, are suggested to be used as optical qubits. Operations with qubits are performed using coherent and incoherent laser pulses. The operation protocol includes both the method of measurement-based quantum computations and the technique of optical computations. Modern hybrid photon echo protocols, which provide a sufficient quantum efficiency when reading recorded states, are considered as most promising for quantum computations and communications. (quantum computer)

  12. Scalable optical quantum computer

    International Nuclear Information System (INIS)

    Manykin, E A; Mel'nichenko, E V

    2014-01-01

    A way of designing a scalable optical quantum computer based on the photon echo effect is proposed. Individual rare earth ions Pr 3+ , regularly located in the lattice of the orthosilicate (Y 2 SiO 5 ) crystal, are suggested to be used as optical qubits. Operations with qubits are performed using coherent and incoherent laser pulses. The operation protocol includes both the method of measurement-based quantum computations and the technique of optical computations. Modern hybrid photon echo protocols, which provide a sufficient quantum efficiency when reading recorded states, are considered as most promising for quantum computations and communications. (quantum computer)

  13. The Doctrine of Original Antigenic Sin: Separating Good From Evil.

    Science.gov (United States)

    Monto, Arnold S; Malosh, Ryan E; Petrie, Joshua G; Martin, Emily T

    2017-06-15

    The term "original antigenic sin" was coined approximately 60 years ago to describe the imprinting by the initial first influenza A virus infection on the antibody response to subsequent vaccination. These studies did not suggest a reduction in the response to current antigens but instead suggested anamnestic recall of antibody to earlier influenza virus strains. Then, approximately 40 years ago, it was observed that sequential influenza vaccination might lead to reduced vaccine effectiveness (VE). This conclusion was largely dismissed after an experimental study involving sequential administration of then-standard influenza vaccines. Recent observations have provided convincing evidence that reduced VE after sequential influenza vaccination is a real phenomenon. We propose that such reduction in VE be termed "negative antigenic interaction," given that there is no age cohort effect. In contrast, the potentially positive protective effect of early influenza virus infection later in life continues to be observed. It is essential that we understand better the immunologic factors underlying both original antigenic sin and negative antigenic interaction, to support development of improved influenza vaccines and vaccination strategies. © The Author 2017. Published by Oxford University Press for the Infectious Diseases Society of America.

  14. Numerical method for solving the inverse problem of quantum scattering theory

    International Nuclear Information System (INIS)

    Ajrapetyan, R.G.; Puzynin, I.V.; Zhidkov, E.P.

    1996-01-01

    A new numerical method for solving the problem of the reconstruction of interaction potential by a phase shift given on a set of closed intervals in (l,k)-plane, satisfying certain geometrical 'Staircase Condition', is suggested. The method is based on the Variable Phase Approach and on the modification of the Continuous Analogy of the Newton Method. 22 refs., 1 fig

  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. Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I.

    Science.gov (United States)

    Wilczura-Wachnik, Hanna; Jónsdóttir, Svava Osk

    2003-04-01

    A method for calculating interaction parameters traditionally used in phase-equilibrium computations in low-molecular systems has been extended for the prediction of solvent activities of aromatic polymer solutions (polystyrene+methylcyclohexane). Using ethylbenzene as a model compound for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum chemical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction energies are determined for three molecular pairs, the solvent and the model molecule, two solvent molecules and two model molecules, and used to calculated UNIQUAC interaction parameters, a(ij) and a(ji). Using these parameters, the solvent activities of the polystyrene 90,000 amu+methylcyclohexane system, and the total vapor pressures of the methylcyclohexane+ethylbenzene system were calculated. The latter system was compared to experimental data, giving qualitative agreement. Figure Solvent activities for the methylcylcohexane(1)+polystyrene(2) system at 316 K. Parameters aij (blue line) obtained with the AM1 method; parameters aij (pink line) from VLE data for the ethylbenzene+methylcyclohexane system. The abscissa is the polymer weight fraction defined as y2(x1)=(1mx1)M2/[x1M1+(1mx1)M2], where x1 is the solvent mole fraction and Mi are the molecular weights of the components.

  17. Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods

    International Nuclear Information System (INIS)

    Grimme, Stefan; Izgorodina, Ekaterina I.

    2004-01-01

    The accuracy and reliability of the CIS(D) quantum chemical method and a spin-component scaled variant (SCS-CIS(D)) are tested for calculating 0-0 excitation energies of organic molecules. The ground and excited state geometries and the vibrational zero-point corrections are taken from (TD)DFT-B3LYP calculations. In total 32 valence excited states of different character are studied: π → π* states of polycyclic aromatic compounds/polyenes and n → π* states of carbonyl, thiocarbonyl and aza(azo)-aromatic compounds. This set is augmented by two systems of special interest, i.e., indole and the TICT state of dimethylaminbenzonitrile (DMABN). Both methods predict excitation energies that are on average higher than experiment by about 0.2 eV. The errors are found to be quite systematic (with a standard deviation of about 0.15 eV) and especially SCS-CIS(D) provides a more balanced treatment of π → π* vs. n → π* states. For the test suite of states, both methods clearly outperform the (TD)DFT-B3LYP approach. Opposed to previous conclusions about the performance of CIS(D), these methods can be recommended as reliable and efficient tools for computational studies of excited state problems in organic chemistry. In order to obtain conclusive results, however, the use of optimized excited state geometries and comparison with observables (0-0 excitation energies) are necessary

  18. Quantum dot based on tin/titanium mixed oxide doped with europium synthesized by protein sol-gel method

    International Nuclear Information System (INIS)

    Paganini, Paula P.; Felinto, Maria Claudia F.C.; Brito, Hermi F.

    2011-01-01

    Special luminescence biomarkers have been developed to find more sensitive fluoroimmunoassay methods. A new generation of these biomarkers is the semiconductors nanocrystals, known as quantum dots, doped with lanthanides. The use of lanthanides ions as luminescent markers has many advantages, for example a security method, low cost, high specificity and also the luminescence can be promptly measured with high sensibility and accuracy. The protein sol-gel is a modification of conventional method, in which the coconut water replacing the alkoxides normally used. The advantage is that, the proteins present in coconut water bind chemically with metal salts forming a polymer chain. This work presents nanoparticles based on tin/titanium mixed oxide doped with 3% of europium synthesized by protein sol-gel method. The nanoparticles were burned at 300 deg C, 500 deg C, 800 deg C and 1100 deg C. The samples were analyzed and characterized by thermal analysis, X-ray powder diffraction (XRD), infrared spectroscopy (IR) and scanning electron microscopy (SEM). The synthesis was effective and the nanoparticles showed nanometric size and structural differences with the annealing. To be used in the fluoroimmunoassays tests, these particles need to be functionalized before be connect with biological molecules and after this process, these nanoparticles going to be submitted at gamma radiation for sterilization. (author)

  19. Quantum dot based on tin/titanium mixed oxide doped with europium synthesized by protein sol-gel method

    Energy Technology Data Exchange (ETDEWEB)

    Paganini, Paula P.; Felinto, Maria Claudia F.C., E-mail: paulapaganini@usp.b, E-mail: mfelinto@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Brito, Hermi F., E-mail: hefbrito@iq.usp.b [Universidade de Sao Paulo (IQ/USP), Sao Paulo, SP (Brazil). Inst. de Quimica. Lab. de Elementos do Bloco f

    2011-07-01

    Special luminescence biomarkers have been developed to find more sensitive fluoroimmunoassay methods. A new generation of these biomarkers is the semiconductors nanocrystals, known as quantum dots, doped with lanthanides. The use of lanthanides ions as luminescent markers has many advantages, for example a security method, low cost, high specificity and also the luminescence can be promptly measured with high sensibility and accuracy. The protein sol-gel is a modification of conventional method, in which the coconut water replacing the alkoxides normally used. The advantage is that, the proteins present in coconut water bind chemically with metal salts forming a polymer chain. This work presents nanoparticles based on tin/titanium mixed oxide doped with 3% of europium synthesized by protein sol-gel method. The nanoparticles were burned at 300 deg C, 500 deg C, 800 deg C and 1100 deg C. The samples were analyzed and characterized by thermal analysis, X-ray powder diffraction (XRD), infrared spectroscopy (IR) and scanning electron microscopy (SEM). The synthesis was effective and the nanoparticles showed nanometric size and structural differences with the annealing. To be used in the fluoroimmunoassays tests, these particles need to be functionalized before be connect with biological molecules and after this process, these nanoparticles going to be submitted at gamma radiation for sterilization. (author)

  20. Simple and sensitive detection method for diprophylline using glutathione-capped CdTe quantum dots as fluorescence probes

    Energy Technology Data Exchange (ETDEWEB)

    Ying, Suyan; Cui, Shumin [College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004 (China); Wang, Weiping, E-mail: wangwp@zjnu.edu.cn [College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004 (China); Feng, Jiuju [College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004 (China); Chen, Jianrong [College of Geography and Environmental Science, Zhejiang Normal University, Jinhua 321004 (China)

    2014-01-15

    A simple and sensitive method for detecting diprophylline (DPP) was developed based on the fluorescence quenching of glutathione-capped CdTe quantum dots (GSH–CdTe QDs) by using diprophylline in a KH{sub 2}PO{sub 4}–Na{sub 2}HPO{sub 4} medium. Parameters affecting the quenching efficiency, including types and pH of buffer solutions as well as temperature, reaction time, adding sequence, and interfering substances, were investigated and optimized. In optimum conditions, the calibration plot of the quenched fluorescence intensity F{sub 0}/F with a DPP concentration range of 1.67×10{sup –6} mol L{sup −1} to 1.33×10{sup –5} mol L{sup −1} was linear. The detection limit (with signal to noise ratio of 3) for DPP was 2.24×10{sup –7} mol L{sup −1}. The proposed method was successfully applied for detecting DPP in human serum. The recovery of the method was in the range of 87.41% to 117.94%. Finally, the possible quenching mechanism of GSH–CdTe QDs and DPP was also discussed. -- Highlights: • Fluorescence of GSH/CdTe QDs was quenched by diprophylline in phosphate medium. • A simple and sensitive detection method for diprophylline based on fluorescence quenching was developed. • Quenching mechanism of GSH-capped CdTe QDs with diprophylline was discussed.

  1. Quantum neuromorphic hardware for quantum artificial intelligence

    Science.gov (United States)

    Prati, Enrico

    2017-08-01

    The development of machine learning methods based on deep learning boosted the field of artificial intelligence towards unprecedented achievements and application in several fields. Such prominent results were made in parallel with the first successful demonstrations of fault tolerant hardware for quantum information processing. To which extent deep learning can take advantage of the existence of a hardware based on qubits behaving as a universal quantum computer is an open question under investigation. Here I review the convergence between the two fields towards implementation of advanced quantum algorithms, including quantum deep learning.

  2. Numerical methods for studying anharmonic oscillator approximations to the phi super 4 sub 2 quantum field theory

    Science.gov (United States)

    Isaacson, D.; Marchesin, D.; Paes-Leme, P. J.

    1980-01-01

    This paper is an expanded version of a talk given at the 1979 T.I.C.O.M. conference. It is a self-contained introduction, for applied mathematicians and numerical analysts, to quantum mechanics and quantum field theory. It also contains a brief description of the authors' numerical approach to the problems of quantum field theory, which may best be summarized by the question; Can we compute the eigenvalues and eigenfunctions of Schrodinger operators in infinitely many variables.

  3. Considerable improvement of entanglement swapping by considering multiphoton transitions via cavity quantum electrodynamics method

    Science.gov (United States)

    Pakniat, R.; Soltani, M.; Tavassoly, M. K.

    2018-03-01

    Recently we studied the effect of photon addition in the initial coherent field on the entanglement swapping which causes some improvements in the process [Soltani et al., Int. J. Mod. Phys. B 31, 1750198 (2017)]. In this paper, we investigate the influence of multiphoton transitions in the atom-field interaction based on the cavity quantum electrodynamics on the entanglement swapping and show its considerable constructive effect on this process. The presented model consists of two two-level atoms namely A1 and A2 and two distinct cavity fields F1 and F2. Initially, the atoms are prepared in a maximally entangled state and the fields in the cavities are prepared in hybrid entangled state of number and coherent states, separately. Making the atom A2 to interact with the field F1 (via the generalized Jaynes-Cummings model which allows m-photon transitions between atomic levels in the emission and absorption processes) followed by their detection allows us to arrive at the entanglement swapping from the two atoms A1, A2 and the two fields F1, F2 to the atom-field A1-F2 system. Then, we pay our attention to the time evolution of success probability of detecting processes and fidelity. Also, to determine the amount of entanglement of the generated entangled state in the swapping process, the linear entropy is evaluated and the effect of parameter m concerning the multiphoton transitions on these quantities is investigated, numerically. It is observed that, by increasing the number of photons in the transition process, one may obtain considerable improvement in the relevant quantities of the entanglement swapping. In detail, the satisfactorily acceptable values 1 and 0.5 corresponding to success probability and fidelity are obtained for most of the times during observing of the above-mentioned procedure. We concluded that the presented formalism in this paper is much more advantageous than our presentation model in our earlier work mentioned above.

  4. Quantifying quantum coherence with quantum Fisher information.

    Science.gov (United States)

    Feng, X N; Wei, L F

    2017-11-14

    Quantum coherence is one of the old but always important concepts in quantum mechanics, and now it has been regarded as a necessary resource for quantum information processing and quantum metrology. However, the question of how to quantify the quantum coherence has just been paid the attention recently (see, e.g., Baumgratz et al. PRL, 113. 140401 (2014)). In this paper we verify that the well-known quantum Fisher information (QFI) can be utilized to quantify the quantum coherence, as it satisfies the monotonicity under the typical incoherent operations and the convexity under the mixing of the quantum states. Differing from most of the pure axiomatic methods, quantifying quantum coherence by QFI could be experimentally testable, as the bound of the QFI is practically measurable. The validity of our proposal is specifically demonstrated with the typical phase-damping and depolarizing evolution processes of a generic single-qubit state, and also by comparing it with the other quantifying methods proposed previously.

  5. Physics of quantum rings

    International Nuclear Information System (INIS)

    Fomin, Vladimir M.

    2014-01-01

    Presents the new class of materials of quantum rings. Provides an elemental basis for low-cost high-performance devices promising for electronics, optoelectronics, spintronics and quantum information processing. Explains the physical properties of quantum rings to cover a gap in scientific literature. Presents the application of most advanced nanoengineering and nanocharacterization techniques. This book deals with a new class of materials, quantum rings. Innovative recent advances in experimental and theoretical physics of quantum rings are based on the most advanced state-of-the-art fabrication and characterization techniques as well as theoretical methods. The experimental efforts allow to obtain a new class of semiconductor quantum rings formed by capping self-organized quantum dots grown by molecular beam epitaxy. Novel optical and magnetic properties of quantum rings are associated with non-trivial topologies at the nanoscale. An adequate characterization of quantum rings is possible on the basis of modern characterization methods of nanostructures, such as Scanning Tunneling Microscopy. A high level of complexity is demonstrated to be needed for a dedicated theoretical model to adequately represent the specific features of quantum rings. The findings presented in this book contribute to develop low-cost high-performance electronic, spintronic, optoelectronic and information processing devices based on quantum rings.

  6. Effects of two-loop contributions in the pseudofermion functional renormalization group method for quantum spin systems

    Science.gov (United States)

    Rück, Marlon; Reuther, Johannes

    2018-04-01

    We implement an extension of the pseudofermion functional renormalization group method for quantum spin systems that takes into account two-loop diagrammatic contributions. An efficient numerical treatment of the additional terms is achieved within a nested graph construction which recombines different one-loop interaction channels. In order to be fully self-consistent with respect to self-energy corrections, we also include certain three-loop terms of Katanin type. We first apply this formalism to the antiferromagnetic J1-J2 Heisenberg model on the square lattice and benchmark our results against the previous one-loop plus Katanin approach. Even though the renormalization group (RG) equations undergo significant modifications when including the two-loop terms, the magnetic phase diagram, comprising Néel ordered and collinear ordered phases separated by a magnetically disordered regime, remains remarkably unchanged. Only the boundary position between the disordered and the collinear phases is found to be moderately affected by two-loop terms. On the other hand, critical RG scales, which we associate with critical temperatures Tc, are reduced by a factor of ˜2 indicating that the two-loop diagrams play a significant role in enforcing the Mermin-Wagner theorem. Improved estimates for critical temperatures are also obtained for the Heisenberg ferromagnet on the three-dimensional simple cubic lattice where errors in Tc are reduced by ˜34 % . These findings have important implications for the quantum phase diagrams calculated within the previous one-loop plus Katanin approach which turn out to be already well converged.

  7. An improved quantum-behaved particle swarm optimization method for short-term combined economic emission hydrothermal scheduling

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Songfeng; Sun, Chengfu; Lu, Zhengding [School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2010-03-15

    This paper presents a modified quantum-behaved particle swarm optimization (QPSO) for short-term combined economic emission scheduling (CEES) of hydrothermal power systems with several equality and inequality constraints. The hydrothermal scheduling is formulated as a bi-objective problem: (i) minimizing fuel cost and (ii) minimizing pollutant emission. The bi-objective problem is converted into a single objective one by price penalty factor. The proposed method, denoted as QPSO-DM, combines the QPSO algorithm with differential mutation operation to enhance the global search ability. In this study, heuristic strategies are proposed to handle the equality constraints especially water dynamic balance constraints and active power balance constraints. A feasibility-based selection technique is also employed to meet the reservoir storage volumes constraints. To show the efficiency of the proposed method, different case studies are carried out and QPSO-DM is compared with the differential evolution (DE), the particle swarm optimization (PSO) with same heuristic strategies in terms of the solution quality, robustness and convergence property. The simulation results show that the proposed method is capable of yielding higher-quality solutions stably and efficiently in the short-term hydrothermal scheduling than any other tested optimization algorithms. (author)

  8. An improved quantum-behaved particle swarm optimization method for short-term combined economic emission hydrothermal scheduling

    Energy Technology Data Exchange (ETDEWEB)

    Lu Songfeng [School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China); Sun Chengfu, E-mail: ajason_369@sina.co [School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China); Lu Zhengding [School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2010-03-15

    This paper presents a modified quantum-behaved particle swarm optimization (QPSO) for short-term combined economic emission scheduling (CEES) of hydrothermal power systems with several equality and inequality constraints. The hydrothermal scheduling is formulated as a bi-objective problem: (i) minimizing fuel cost and (ii) minimizing pollutant emission. The bi-objective problem is converted into a single objective one by price penalty factor. The proposed method, denoted as QPSO-DM, combines the QPSO algorithm with differential mutation operation to enhance the global search ability. In this study, heuristic strategies are proposed to handle the equality constraints especially water dynamic balance constraints and active power balance constraints. A feasibility-based selection technique is also employed to meet the reservoir storage volumes constraints. To show the efficiency of the proposed method, different case studies are carried out and QPSO-DM is compared with the differential evolution (DE), the particle swarm optimization (PSO) with same heuristic strategies in terms of the solution quality, robustness and convergence property. The simulation results show that the proposed method is capable of yielding higher-quality solutions stably and efficiently in the short-term hydrothermal scheduling than any other tested optimization algorithms.

  9. An improved quantum-behaved particle swarm optimization method for short-term combined economic emission hydrothermal scheduling

    International Nuclear Information System (INIS)

    Lu Songfeng; Sun Chengfu; Lu Zhengding

    2010-01-01

    This paper presents a modified quantum-behaved particle swarm optimization (QPSO) for short-term combined economic emission scheduling (CEES) of hydrothermal power systems with several equality and inequality constraints. The hydrothermal scheduling is formulated as a bi-objective problem: (i) minimizing fuel cost and (ii) minimizing pollutant emission. The bi-objective problem is converted into a single objective one by price penalty factor. The proposed method, denoted as QPSO-DM, combines the QPSO algorithm with differential mutation operation to enhance the global search ability. In this study, heuristic strategies are proposed to handle the equality constraints especially water dynamic balance constraints and active power balance constraints. A feasibility-based selection technique is also employed to meet the reservoir storage volumes constraints. To show the efficiency of the proposed method, different case studies are carried out and QPSO-DM is compared with the differential evolution (DE), the particle swarm optimization (PSO) with same heuristic strategies in terms of the solution quality, robustness and convergence property. The simulation results show that the proposed method is capable of yielding higher-quality solutions stably and efficiently in the short-term hydrothermal scheduling than any other tested optimization algorithms.

  10. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

    Science.gov (United States)

    Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter

    2016-03-08

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.

  11. Numerical multistep methods for the efficient solution of quantum mechanics and related problems

    International Nuclear Information System (INIS)

    Anastassi, Z.A.; Simos, T.E.

    2009-01-01

    In this paper we present the recent development in the numerical integration of the Schroedinger equation and related systems of ordinary differential equations with oscillatory solutions, such as the N-body problem. We examine several types of multistep methods (explicit, implicit, predictor-corrector, hybrid) and several properties (P-stability, trigonometric fitting of various orders, phase fitting, high phase-lag order, algebraic order). We analyze the local truncation error and the stability of the methods. The error for the Schroedinger equation is also presented, which reveals the relation of the error to the energy. The efficiency of the methods is evaluated through the integration of five problems. Figures are presented and analyzed and some general conclusions are made. Code written in Maple is given for the development of all methods analyzed in this paper. Also the subroutines written in Matlab, that concern the integration of the methods, are presented.

  12. Holographic Quantum States

    International Nuclear Information System (INIS)

    Osborne, Tobias J.; Eisert, Jens; Verstraete, Frank

    2010-01-01

    We show how continuous matrix product states of quantum fields can be described in terms of the dissipative nonequilibrium dynamics of a lower-dimensional auxiliary boundary field by demonstrating that the spatial correlation functions of the bulk field correspond to the temporal statistics of the boundary field. This equivalence (1) illustrates an intimate connection between the theory of continuous quantum measurement and quantum field theory, (2) gives an explicit construction of the boundary field allowing the extension of real-space renormalization group methods to arbitrary dimensional quantum field theories without the introduction of a lattice parameter, and (3) yields a novel interpretation of recent cavity QED experiments in terms of quantum field theory, and hence paves the way toward observing genuine quantum phase transitions in such zero-dimensional driven quantum systems.

  13. At finde sin stemme på dansk

    DEFF Research Database (Denmark)

    Frederiksen, Karen-Margrete

    2013-01-01

    At finde sin stemme på dansk/ Finding your voice in Danish It is a general experience of foreigners in Denmark that Danes and other speakers of Danish tend to switch into English when the foreigners try to use and practice their Danish. In this article, I focus on foreign knowledge workers working...... at Danish universities and their experiences with finding their voice in Danish in an environment where English is frequently used. At CIP, Centre for Internationalisation and Parallel Language Use, we are developing a format for Danish courses aimed at foreign knowledge workers. Central to the development...... of the course is how to make it possible for the participants to practice their Danish and have a voice in Danish outside the classroom. In this article, I discuss different reasons why people switch into English when speaking with learners of Danish and the implications it may have, both for the learners...

  14. Quantum chemistry the development of ab initio methods in molecular electronic structure theory

    CERN Document Server

    Schaefer III, Henry F

    2004-01-01

    This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi

  15. The method of moments and nested Hilbert spaces in quantum mechanics

    International Nuclear Information System (INIS)

    Adeniyi Bangudu, E.

    1980-08-01

    It is shown how the structures of a nested Hilbert space Hsub(I), associated with a given Hilbert space Hsub(O), may be used to simplify our understanding of the effects of parameters, whose values have to be chosen rather than determined variationally, in the method of moments. The result, as applied to non-relativistic quartic oscillator and helium atom, is to associate the parameters with sequences of Hilbert spaces, while the error of the method of moments relative to the variational method corresponds to a nesting operator of the nested Hilbert space. Difficulties hindering similar interpretations in terms of rigged Hilbert space structures are highlighted. (author)

  16. An optimized encoding method for secure key distribution by swapping quantum entanglement and its extension

    International Nuclear Information System (INIS)

    Gao Gan

    2015-01-01

    Song [Song D 2004 Phys. Rev. A 69 034301] first proposed two key distribution schemes with the symmetry feature. We find that, in the schemes, the private channels which Alice and Bob publicly announce the initial Bell state or the measurement result through are not needed in discovering keys, and Song’s encoding methods do not arrive at the optimization. Here, an optimized encoding method is given so that the efficiencies of Song’s schemes are improved by 7/3 times. Interestingly, this optimized encoding method can be extended to the key distribution scheme composed of generalized Bell states. (paper)

  17. Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

    DEFF Research Database (Denmark)

    Chen, Jingzhe; Thygesen, Kristian S.; Jacobsen, Karsten W.

    2012-01-01

    We present an efficient implementation of a nonequilibrium Green's function method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of density functional theory using the projector augmented wave method...... over k points and real space makes the code highly efficient and applicable to systems containing several hundreds of atoms. The method is applied to a number of different systems, demonstrating the effects of bias and gate voltages, multiterminal setups, nonequilibrium forces, and spin transport....

  18. Entangled photons and quantum communication

    Energy Technology Data Exchange (ETDEWEB)

    Yuan Zhensheng, E-mail: yuanzs@ustc.edu.c [Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Physikalisches Institut, Universitaet Heidelberg, Philosophenweg 12, 69120 Heidelberg (Germany); Bao Xiaohui [Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Physikalisches Institut, Universitaet Heidelberg, Philosophenweg 12, 69120 Heidelberg (Germany); Lu Chaoyang; Zhang Jun; Peng Chengzhi [Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Pan Jianwei, E-mail: pan@ustc.edu.c [Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Physikalisches Institut, Universitaet Heidelberg, Philosophenweg 12, 69120 Heidelberg (Germany)

    2010-12-15

    This article reviews the progress of quantum communication that utilizes photonic entanglement. We start with a survey of various methods for generating entangled photons, followed by an introduction of the theoretical principles and the experimental implementations of quantum key distribution. We then move on to a discussion of more involved quantum communication protocols including quantum dense coding, teleportation and quantum communication complexity. After that, we review the progress in free-space quantum communication, decoherence-free subspace, and quantum repeater protocols which are essential ingredients for long-distance quantum communication. Practical realizations of quantum repeaters, which require an interface between photons and quantum memories, are discussed briefly. Finally, we draw concluding remarks considering the technical challenges, and put forward an outlook on further developments of this field.

  19. Layered Architecture for Quantum Computing

    Directory of Open Access Journals (Sweden)

    N. Cody Jones

    2012-07-01

    Full Text Available We develop a layered quantum-computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantum computer while constructing a cohesive device design. We discuss many of the prominent techniques for implementing circuit-model quantum computing and introduce several new methods, with an emphasis on employing surface-code quantum error correction. In doing so, we propose a new quantum-computer architecture based on optical control of quantum dots. The time scales of physical-hardware operations and logical, error-corrected quantum gates differ by several orders of magnitude. By dividing functionality into layers, we can design and analyze subsystems independently, demonstrating the value of our layered architectural approach. Using this concrete hardware platform, we provide resource analysis for executing fault-tolerant quantum algorithms for integer factoring and quantum simulation, finding that the quantum-dot architecture we study could solve such problems on the time scale of days.

  20. Quantum communication in noisy environments

    International Nuclear Information System (INIS)

    Aschauer, H.

    2004-01-01

    In this thesis, we investigate how protocols in quantum communication theory are influenced by noise. Specifically, we take into account noise during the transmission of quantum information and noise during the processing of quantum information. We describe three novel quantum communication protocols which can be accomplished efficiently in a noisy environment: (1) Factorization of Eve: We show that it is possible to disentangle transmitted qubits a posteriori from the quantum channel's degrees of freedom. (2) Cluster state purification: We give multi-partite entanglement purification protocols for a large class of entangled quantum states. (3) Entanglement purification protocols from quantum codes: We describe a constructive method to create bipartite entanglement purification protocols form quantum error correcting codes, and investigate the properties of these protocols, which can be operated in two different modes, which are related to quantum communication and quantum computation protocols, respectively

  1. Entangled photons and quantum communication

    International Nuclear Information System (INIS)

    Yuan Zhensheng; Bao Xiaohui; Lu Chaoyang; Zhang Jun; Peng Chengzhi; Pan Jianwei

    2010-01-01

    This article reviews the progress of quantum communication that utilizes photonic entanglement. We start with a survey of various methods for generating entangled photons, followed by an introduction of the theoretical principles and the experimental implementations of quantum key distribution. We then move on to a discussion of more involved quantum communication protocols including quantum dense coding, teleportation and quantum communication complexity. After that, we review the progress in free-space quantum communication, decoherence-free subspace, and quantum repeater protocols which are essential ingredients for long-distance quantum communication. Practical realizations of quantum repeaters, which require an interface between photons and quantum memories, are discussed briefly. Finally, we draw concluding remarks considering the technical challenges, and put forward an outlook on further developments of this field.

  2. Loss of the SIN3 transcriptional corepressor results in aberrant mitochondrial function

    Directory of Open Access Journals (Sweden)

    Hüttemann Maik

    2010-07-01

    Full Text Available Abstract Background SIN3 is a transcriptional repressor protein known to regulate many genes, including a number of those that encode mitochondrial components. Results By monitoring RNA levels, we find that loss of SIN3 in Drosophila cultured cells results in up-regulation of not only nuclear encoded mitochondrial genes, but also those encoded by the mitochondrial genome. The up-regulation of gene expression is accompanied by a perturbation in ATP levels in SIN3-deficient cells, suggesting that the changes in mitochondrial gene expression result in altered mitochondrial activity. In support of the hypothesis that SIN3 is necessary for normal mitochondrial function, yeast sin3 null mutants exhibit very poor growth on non-fermentable carbon sources and show lower levels of ATP and reduced respiration rates. Conclusions The findings that both yeast and Drosophila SIN3 affect mitochondrial activity suggest an evolutionarily conserved role for SIN3 in the control of cellular energy production.

  3. An algebraic formulation of quantum electrodynamics. [Fermi method, Schroedinger representation, Weylalgebra

    Energy Technology Data Exchange (ETDEWEB)

    Gaffney, J M

    1975-01-01

    A reappraisal of electromagnetic field theories is made and an account is given of the radiation gauge, Gupta-Bleuler and Fermi methods of quantitising the electromagnetic fields. The Weyl algebra of the vector potential is constructed and the Fermi method is then related to a certain representation of the algebra. The representation is specified by a generating functional for a state on the algebra. The Weyl algebra of the physical field is then constructed as a factor algebra. The Schroedinger representation of the algebra is then studied and it was found that the Fermi method is just a generalization of this representation to an infinite number of degrees of freedom. The Schroedinger representation of Fermi method is constructed.

  4. Complex transformation method and resonances in one-body quantum systems

    International Nuclear Information System (INIS)

    Sigal, I.M.

    1984-01-01

    We develop a new spectral deformation method in order to treat the resonance problem in one-body systems. Our result on the meromorphic continuation of matrix elements of the resolvent across the continuous spectrum overlaps considerably with an earlier result of E. Balslev [B] but our method is much simpler and more convenient, we believe, in applications. It is inspired by the local distortion technique of Nuttall-Thomas-Babbitt-Balslev, further developed in [B] but patterned on the complex scaling method of Combes and Balslev. The method is applicable to the multicenter problems in which each potential can be represented, roughly speaking, as a sum of exponentially decaying and dilation-analytic, spherically symmetric parts

  5. The Quantum N-Body Problem and the Auxiliary Field Method

    International Nuclear Information System (INIS)

    Semay, C.; Buisseret, F.; Silvestre-Brac, B.

    2011-01-01

    Approximate analytical energy formulas for N-body semirelativistic Hamiltonians with one- and two-body interactions are obtained within the framework of the auxiliary field method. We first review the method in the case of nonrelativistic two-body problems. A general procedure is then given for N-body systems and applied to the case of baryons in the large-N c limit. (author)

  6. High-order coupled cluster method study of frustrated and unfrustrated quantum magnets in external magnetic fields

    International Nuclear Information System (INIS)

    Farnell, D J J; Zinke, R; Richter, J; Schulenburg, J

    2009-01-01

    We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Approximate methods are difficult to apply to the triangular-lattice antiferromagnet because of frustration, and so, for example, the quantum Monte Carlo (QMC) method suffers from the 'sign problem'. Results for this model in the presence of magnetic field are rarer than those for the square-lattice system. Here we determine and solve the basic CCM equations by using the localized approximation scheme commonly referred to as the 'LSUBm' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetization and the local (sublattice) magnetizations as a function of the magnetic field strength. Our results for the lattice magnetization of the square-lattice case compare well to the results from QMC approaches for all values of the applied external magnetic field. We find a value for the magnetic susceptibility of χ = 0.070 for the square-lattice antiferromagnet, which is also in agreement with the results from other approximate methods (e.g., χ = 0.0669 obtained via the QMC approach). Our estimate for the range of the extent of the (M/M s =) 1/3 magnetization plateau for the triangular-lattice antiferromagnet is 1.37 SWT = 0.0794. Higher-order calculations are thus suggested for both SWT and CCM LSUBm calculations in order to determine the value of χ for the triangular lattice conclusively.

  7. Quantum walks, quantum gates, and quantum computers

    International Nuclear Information System (INIS)

    Hines, Andrew P.; Stamp, P. C. E.

    2007-01-01

    The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included

  8. Daily Reservoir Runoff Forecasting Method Using Artificial Neural Network Based on Quantum-behaved Particle Swarm Optimization

    Directory of Open Access Journals (Sweden)

    Chun-tian Cheng

    2015-07-01

    Full Text Available Accurate daily runoff forecasting is of great significance for the operation control of hydropower station and power grid. Conventional methods including rainfall-runoff models and statistical techniques usually rely on a number of assumptions, leading to some deviation from the exact results. Artificial neural network (ANN has the advantages of high fault-tolerance, strong nonlinear mapping and learning ability, which provides an effective method for the daily runoff forecasting. However, its training has certain drawbacks such as time-consuming, slow learning speed and easily falling into local optimum, which cannot be ignored in the real world application. In order to overcome the disadvantages of ANN model, the artificial neural network model based on quantum-behaved particle swarm optimization (QPSO, ANN-QPSO for short, is presented for the daily runoff forecasting in this paper, where QPSO was employed to select the synaptic weights and thresholds of ANN, while ANN was used for the prediction. The proposed model can combine the advantages of both QPSO and ANN to enhance the generalization performance of the forecasting model. The methodology is assessed by using the daily runoff data of Hongjiadu reservoir in southeast Guizhou province of China from 2006 to 2014. The results demonstrate that the proposed approach achieves much better forecast accuracy than the basic ANN model, and the QPSO algorithm is an alternative training technique for the ANN parameters selection.

  9. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

    Science.gov (United States)

    König, Gerhard; Mei, Ye; Pickard, Frank C; Simmonett, Andrew C; Miller, Benjamin T; Herbert, John M; Woodcock, H Lee; Brooks, Bernard R; Shao, Yihan

    2016-01-12

    A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for 12 small molecules. First, free energy simulations are performed with a classical molecular mechanics force field using fixed-geometry solute molecules and explicit TIP3P solvent, and then the non-Boltzmann-Bennett method is employed to compute the QM/MM correction (QM/MM-NBB) to the molecular mechanical hydration free energies. For the SAMPL4 set, MESS-E-QM/MM-NBB corrections to the hydration free energy can be obtained 2 or 3 orders of magnitude faster than fully converged QM/MM-NBB corrections, and, on average, the hydration free energies predicted with MESS-E-QM/MM-NBB fall within 0.10-0.20 kcal/mol of full-converged QM/MM-NBB results. Out of five density functionals (BLYP, B3LYP, PBE0, M06-2X, and ωB97X-D), the BLYP functional is found to be most compatible with the TIP3P solvent model and yields the most accurate hydration free energies against experimental values for solute molecules included in this study.

  10. Projected regression method for solving Fredholm integral equations arising in the analytic continuation problem of quantum physics

    International Nuclear Information System (INIS)

    Arsenault, Louis-François; Millis, Andrew J; Neuberg, Richard; Hannah, Lauren A

    2017-01-01

    We present a supervised machine learning approach to the inversion of Fredholm integrals of the first kind as they arise, for example, in the analytic continuation problem of quantum many-body physics. The approach provides a natural regularization for the ill-conditioned inverse of the Fredholm kernel, as well as an efficient and stable treatment of constraints. The key observation is that the stability of the forward problem permits the construction of a large database of outputs for physically meaningful inputs. Applying machine learning to this database generates a regression function of controlled complexity, which returns approximate solutions for previously unseen inputs; the approximate solutions are then projected onto the subspace of functions satisfying relevant constraints. Under standard error metrics the method performs as well or better than the Maximum Entropy method for low input noise and is substantially more robust to increased input noise. We suggest that the methodology will be similarly effective for other problems involving a formally ill-conditioned inversion of an integral operator, provided that the forward problem can be efficiently solved. (paper)

  11. Developing a capillary electrophoresis based method for dynamically monitoring enzyme cleavage activity using quantum dots-peptide assembly.

    Science.gov (United States)

    Wang, Jianhao; Fan, Jie; Liu, Li; Ding, Shumin; Liu, Xiaoqian; Wang, Jianpeng; Gao, Liqian; Chattopadhaya, Souvik; Miao, Peng; Xia, Jiang; Qiu, Lin; Jiang, Pengju

    2017-10-01

    Herein, a novel assay has been developed for monitoring PreScission protease (His-PSP) mediated enzyme cleavage of ATTO 590 labeled peptide substrate (ATTO-LEV). This novel method is based on combining the use of capillary electrophoresis and fluorescence detection (CE-FL) to dynamically monitor the enzyme cleavage activity. A multivalent peptide substrate was first constructed by immobilizing His-tagged ATTO 590 labeled peptide substrate (ATTO-LEVH6) onto the surface of CdSe/ZnS quantum dots (QDs). Once successfully immobilized, the novel multivalent peptide substrate resulted in the Förster resonance energy transfer (FRET) from QDs to ATTO 590. The ATTO-LEVH6-QD assembly was then incubated with His-PSP to study the proteolytic cleavage of surface bound ATTO-LEVH6 by CE-FL. Our data suggests that PreScission-mediated proteolytic cleavage is enzyme concentration- and incubation time-dependent. By combining capillary electrophoresis, QDs and FRET, our study herein not only provides a new method for the detection and dynamically monitoring of PSP enzyme cleavage activity, but also can be extended to the detection of many other enzymes and proteases. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. A simple and sensitive method for L-cysteine detection based on the fluorescence intensity increment of quantum dots

    International Nuclear Information System (INIS)

    Huang Shan; Xiao Qi; Li Ran; Guan Hongliang; Liu Jing; Liu Xiaorong; He Zhike; Liu Yi

    2009-01-01

    In this contribution, a simple and sensitive method for L-cysteine detection was established based on the increment of the fluorescence intensity of mercaptoacetic acid-capped CdSe/ZnS quantum dots (QDs) in aqueous solution. Meanwhile, the fluorescence characteristics and the optimal conditions were investigated in detail. Under the optimized conditions, the linear range of QDs fluorescence intensity versus the concentration of L-cysteine was 10-800 nmol L -1 , with a correlation coefficient (R) of 0.9969 and a limit of detection (3σ black) of 3.8 nmol L -1 . The relative standard deviation (R.S.D.) for 0.5 μmol L -1 L-cysteine was 1.1% (n = 5). There was no interference to coexisting foreign substances including common ions, carbohydrates, nucleotide acids and other 19 amino acids. The proposed method possessed the advantages of simplicity, rapidity and sensitivity. Synthetic amino acid samples, medicine sample together with human urine samples were analyzed by the methodology and the results were satisfying.

  13. Low rank approximation method for efficient Green's function calculation of dissipative quantum transport

    Science.gov (United States)

    Zeng, Lang; He, Yu; Povolotskyi, Michael; Liu, XiaoYan; Klimeck, Gerhard; Kubis, Tillmann

    2013-06-01

    In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied to inelastic transport in various semiconductor nanodevices. Detailed benchmarks with exact NEGF solutions show (1) a very good agreement between approximated and exact NEGF results, (2) a significant reduction of the required memory, and (3) a large reduction of the computational time (a factor of speed up as high as 150 times is observed). A non-recursive solution of the inelastic NEGF transport equations of a 1000 nm long resistor on standard hardware illustrates nicely the capability of this new method.

  14. Duplex quantum communication through a spin chain

    Science.gov (United States)

    Wang, Zhao-Ming; Bishop, C. Allen; Gu, Yong-Jian; Shao, Bin

    2011-08-01

    Data multiplexing within a quantum computer can allow for the simultaneous transfer of multiple streams of information over a shared medium thereby minimizing the number of channels needed for requisite data transmission. Here, we investigate a two-way quantum communication protocol using a spin chain placed in an external magnetic field. In our scheme, Alice and Bob each play the role of a sender and a receiver as two states, cos((θ1)/(2))0+sin((θ1)/(2))eiφ11 and cos((θ2)/(2))0+sin((θ2)/(2))eiφ21, are transferred through one channel simultaneously. We find that the transmission fidelity at each end of a spin chain can usually be enhanced by the presence of a second party. This is an important result for establishing the viability of duplex quantum communication through spin chain networks.

  15. The method of arbitrarily large moments to calculate single scale processes in quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC)

    2017-01-15

    We device a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  16. The method of arbitrarily large moments to calculate single scale processes in quantum field theory

    Directory of Open Access Journals (Sweden)

    Johannes Blümlein

    2017-08-01

    Full Text Available We devise a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  17. A new method for calculating the hyperspherical functions for the quantum mechanics of three bodies

    International Nuclear Information System (INIS)

    Marsh, S.; Buck, B.

    1982-01-01

    Using the shift operators of Hughes (J. Phys. A.; 6:48 and 281 (1973)) for the group SU(3) in an O(3) basis, a simple method is developed to obtain the three-body hyperspherical functions of a definite symmetry for any angular momentum in a given SU(3) representation. (author)

  18. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  19. Review of quantum Monte Carlo methods and results for Coulombic systems

    International Nuclear Information System (INIS)

    Ceperley, D.

    1983-01-01

    The various Monte Carlo methods for calculating ground state energies are briefly reviewed. Then a summary of the charged systems that have been studied with Monte Carlo is given. These include the electron gas, small molecules, a metal slab and many-body hydrogen

  20. Quantum memory Quantum memory

    Science.gov (United States)

    Le Gouët, Jean-Louis; Moiseev, Sergey

    2012-06-01

    Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The

  1. Correspondence between quantum-optical transform and classical-optical transform explored by developing Dirac's symbolic method

    Science.gov (United States)

    Fan, Hong-yi; Hu, Li-yun

    2012-06-01

    By virtue of the new technique of performing integration over Dirac's ket-bra operators, we explore quantum optical version of classical optical transformations such as optical Fresnel transform, Hankel transform, fractional Fourier transform, Wigner transform, wavelet transform and Fresnel-Hadmard combinatorial transform etc. In this way one may gain benefit for developing classical optics theory from the research in quantum optics, or vice-versa. We cannot only find some new quantum mechanical unitary operators which correspond to the known optical transformations, deriving a new theorem for calculating quantum tomogram of density operators, but also can reveal some new classical optical transformations. For examples, we find the generalized Fresnel operator (GFO) to correspond to the generalized Fresnel transform (GFT) in classical optics. We derive GFO's normal product form and its canonical coherent state representation and find that GFO is the loyal representation of symplectic group multiplication rule. We show that GFT is just the transformation matrix element of GFO in the coordinate representation such that two successive GFTs is still a GFT. The ABCD rule of the Gaussian beam propagation is directly demonstrated in the context of quantum optics. Especially, the introduction of quantum mechanical entangled state representations opens up a new area in finding new classical optical transformations. The complex wavelet transform and the condition of mother wavelet are studied in the context of quantum optics too. Throughout our discussions, the coherent state, the entangled state representation of the two-mode squeezing operators and the technique of integration within an ordered product (IWOP) of operators are fully used. All these have confirmed Dirac's assertion: "...for a quantum dynamic system that has a classical analogue, unitary transformation in the quantum theory is the analogue of contact transformation in the classical theory".

  2. Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

    International Nuclear Information System (INIS)

    Kurt, M.

    2005-01-01

    The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems

  3. Optimization of the geometry of the diphenylamine molecule by semiempirical quantum chemical methods

    International Nuclear Information System (INIS)

    Pankratov, A.N.; Mushtakova, S.P.; Gribov, L.A.

    1986-01-01

    Available data on experimental study of the geometry of the diphenylamine molecule (I) in solution and in the crystal are fragmentary and not always reliable. Previously, they did a conformational analysis of molecule I using the atom-atom potential method. In order to refine the geometric parameters found for molecule I, optimization of its geometry is provided in the paper using the CNDO/2, INDO, MINDO/3 methods with the use of programs for the BESM-6 computer which are part of the VIKING program set. The angles of rotation for the phenyl rings relative to the CNC plane, the bond angles C 2 N 7 C 8 and C 2 N 7 H 19 , and also the dihedral angle H 19 N 7 C 8 C 9 were subjected to optimization. For any set of values for the indicated parameters, the bond angle C 8 N 7 H 19 is determined unambiguously. The results of the calculations are evidence that the MINDO/3 method is not suitable for optimization of the geometry for molecules of the indicated series; in particular, it leads to much too high a value for the CNC angles (135.9 0 ). The CNDO/2 method reproduces well the real value of the CNC angle (124.1 0 ) and confirms the known pyrimidal character of the nitrogen atom, the sum of the bond angles of which proved to be equal to 353.6 0 . The calculation in the INDO approximation successfully gives the basic characteristics of the molecular geometry of (I); according to this approximation, the CNC angle is equal to 123.2 0 , the CNH angles are equal to 118.0 and 118.8 0 , the sum of the angles for the nitrogen atom is 360.0 0

  4. Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Hobza, Pavel

    2012-01-01

    Roč. 8, č. 1 (2012), s. 141-151 ISSN 1549-9618 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : tight-binding method * noncovalent complexes * base -pairs * interaction energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.389, year: 2012

  5. Non-Invasive Imaging Method of Microwave Near Field Based on Solid State Quantum Sensing

    OpenAIRE

    Yang, Bo; Du, Guanxiang; Dong, Yue; Liu, Guoquan; Hu, Zhenzhong; Wang, Yongjin

    2018-01-01

    In this paper, we propose a non-invasive imaging method of microwave near field using a diamond containing nitrogen-vacancy centers. We applied synchronous pulsed sequence combined with charge coupled device camera to measure the amplitude of the microwave magnetic field. A full reconstruction formulation of the local field vector, including the amplitude and phase, is developed by measuring both left and right circular polarizations along the four nitrogen-vacancy axes. Compared to the raste...

  6. Adiabatic passage for a lossy two-level quantum system by a complex time method

    International Nuclear Information System (INIS)

    Dridi, G; Guérin, S

    2012-01-01

    Using a complex time method with the formalism of Stokes lines, we establish a generalization of the Davis–Dykhne–Pechukas formula which gives in the adiabatic limit the transition probability of a lossy two-state system driven by an external frequency-chirped pulse-shaped field. The conditions that allow this generalization are derived. We illustrate the result with the dissipative Allen–Eberly and Rosen–Zener models. (paper)

  7. Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

    Science.gov (United States)

    Khoromskaia, Venera; Khoromskij, Boris N

    2015-12-21

    We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

  8. 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...

  9. Quantum Machine Learning

    OpenAIRE

    Romero García, Cristian

    2017-01-01

    [EN] In a world in which accessible information grows exponentially, the selection of the appropriate information turns out to be an extremely relevant problem. In this context, the idea of Machine Learning (ML), a subfield of Artificial Intelligence, emerged to face problems in data mining, pattern recognition, automatic prediction, among others. Quantum Machine Learning is an interdisciplinary research area combining quantum mechanics with methods of ML, in which quantum properties allow fo...

  10. Quantum Computing

    OpenAIRE

    Scarani, Valerio

    1998-01-01

    The aim of this thesis was to explain what quantum computing is. The information for the thesis was gathered from books, scientific publications, and news articles. The analysis of the information revealed that quantum computing can be broken down to three areas: theories behind quantum computing explaining the structure of a quantum computer, known quantum algorithms, and the actual physical realizations of a quantum computer. The thesis reveals that moving from classical memor...

  11. Quantum Malware

    OpenAIRE

    Wu, Lian-Ao; Lidar, Daniel A.

    2005-01-01

    When quantum communication networks proliferate they will likely be subject to a new type of attack: 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. This solution involves swapping the quantum information at random times between the network and isolated, distributed an...

  12. Relativistic extension of the Kay-Moses method for constructing transparent potentials in quantum mechanics

    International Nuclear Information System (INIS)

    Toyama, F.M.; Nogami, Y.; Zhao, Z.

    1993-01-01

    For the Dirac equation in one space dimension with a potential of the Lorentz scalar type, we present a complete solution for the problem of constructing a transparent potential. This is a relativistic extension of the Kay-Moses method which was developed for the nonrelativistic Schroedinger equation. There is an infinite family of transparent potentials. The potentials are all related to solutions of a class of coupled, nonlinear Dirac equations. In addition, it is argued that an admixture of a Lorentz vector component in the potential impairs perfect transparency

  13. Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

    Science.gov (United States)

    Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

    2009-11-30

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. Copyright 2009 Wiley Periodicals, Inc.

  14. Computing physical properties with quantum Monte Carlo methods with statistical fluctuations independent of system size.

    Science.gov (United States)

    Assaraf, Roland

    2014-12-01

    We show that the recently proposed correlated sampling without reweighting procedure extends the locality (asymptotic independence of the system size) of a physical property to the statistical fluctuations of its estimator. This makes the approach potentially vastly more efficient for computing space-localized properties in large systems compared with standard correlated methods. A proof is given for a large collection of noninteracting fragments. Calculations on hydrogen chains suggest that this behavior holds not only for systems displaying short-range correlations, but also for systems with long-range correlations.

  15. Quantumness beyond quantum mechanics

    International Nuclear Information System (INIS)

    Sanz, Ángel S

    2012-01-01

    Bohmian mechanics allows us to understand quantum systems in the light of other quantum traits than the well-known ones (coherence, diffraction, interference, tunnelling, discreteness, entanglement, etc.). Here the discussion focusses precisely on two of these interesting aspects, which arise when quantum mechanics is thought within this theoretical framework: the non-crossing property, which allows for distinguishability without erasing interference patterns, and the possibility to define quantum probability tubes, along which the probability remains constant all the way. Furthermore, taking into account this hydrodynamic-like description as a link, it is also shown how this knowledge (concepts and ideas) can be straightforwardly transferred to other fields of physics (for example, the transmission of light along waveguides).

  16. Tight Binding methods in quantum transport through molecules and small devices: from the coherent to the incoherent description

    Energy Technology Data Exchange (ETDEWEB)

    Pastawaski, Horacio M. [Universidad Nacional de Cordoba, Cordoba (Argentina); Medina, Ernesto [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela)

    2001-03-01

    We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with the generalizations of Landauer's tunneling formalism, to describe a wide range of transport regimes. We analyze mesoscopic and semiclassical metallic transport, the metal-insulator transition, and the resonant tunneling regime. The effects of decoherence on transport is discussed in terms of the D' Amato-Pastawski model. A brief presentation of the time dependent phenomena is also included. [Spanish] Se discuten el transporte, en el estado estacionario, en dispositivos moleculares y de estado solido en el regimen cuantico. La tecnica de decimacion permite una descripcion completa de la estructura electronica. Tal metodo, en conjunto con la generalizacion del formalismo de Landauer, puede ser usado para describir un rango amplio de regimenes de transporte. Se analizan el transporte mesoscopico y semiclasico en el regimen metalico, la transicion metal-aislante, y el regimen de tunel resonante. Los efectos de decoherencia en el transporte son tratados en terminos de modelos de D'amato-Pastawski. Finalmente se incluye una breve presentacion de fenomenos dependientes del tiempo.

  17. Insights into the Thiamine Diphosphate Enzyme Activation Mechanism: Computational Model for Transketolase Using a Quantum Mechanical/Molecular Mechanical Method.

    Science.gov (United States)

    Nauton, Lionel; Hélaine, Virgil; Théry, Vincent; Hecquet, Laurence

    2016-04-12

    We propose the first computational model for transketolase (TK), a thiamine diphosphate (ThDP)-dependent enzyme, using a quantum mechanical/molecular mechanical method on the basis of crystallographic TK structures from yeast and Escherichia coli, together with experimental kinetic data reported in the literature with wild-type and mutant TK. This model allowed us to define a new route for ThDP activation in the enzyme environment. We evidenced a strong interaction between ThDP and Glu418B of the TK active site, itself stabilized by Glu162A. The crucial point highlighted here is that deprotonation of ThDP C2 is not performed by ThDP N4' as reported in the literature, but by His481B, involving a HOH688A molecule bridge. Thus, ThDP N4' is converted from an amino form to an iminium form, ensuring the stabilization of the C2 carbanion or carbene. Finally, ThDP activation proceeds via an intermolecular process and not by an intramolecular one as reported in the literature. More generally, this proposed ThDP activation mechanism can be applied to some other ThDP-dependent enzymes and used to define the entire TK mechanism with donor and acceptor substrates more accurately.

  18. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

    Science.gov (United States)

    Habershon, Scott; Manolopoulos, David E.

    2009-12-01

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  19. Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

    Science.gov (United States)

    Habershon, Scott; Manolopoulos, David E

    2009-12-28

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  20. Synthesis, optical characterization, and size distribution determination by curve resolution methods of water-soluble CdSe quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Calink Indiara do Livramento; Carvalho, Melissa Souza; Raphael, Ellen; Ferrari, Jefferson Luis; Schiavon, Marco Antonio, E-mail: schiavon@ufsj.edu.br [Universidade Federal de Sao Joao del-Rei (UFSJ), MG (Brazil). Grupo de Pesquisa em Quimica de Materiais; Dantas, Clecio [Universidade Estadual do Maranhao (LQCINMETRIA/UEMA), Caxias, MA (Brazil). Lab. de Quimica Computacional Inorganica e Quimiometria

    2016-11-15

    In this work a colloidal approach to synthesize water-soluble CdSe quantum dots (QDs) bearing a surface ligand, such as thioglycolic acid (TGA), 3-mercaptopropionic acid (MPA), glutathione (GSH), or thioglycerol (TGH) was applied. The synthesized material was characterized by X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), UV-visible spectroscopy (UV-Vis), and fluorescence spectroscopy (PL). Additionally, a comparative study of the optical properties of different CdSe QDs was performed, demonstrating how the surface ligand affected crystal growth. The particles sizes were calculated from a polynomial function that correlates the particle size with the maximum fluorescence position. Curve resolution methods (EFA and MCR-ALS) were employed to decompose a series of fluorescence spectra to investigate the CdSe QDs size distribution and determine the number of fraction with different particle size. The results for the MPA-capped CdSe sample showed only two main fraction with different particle sizes with maximum emission at 642 and 686 nm. The calculated diameters from these maximum emission were, respectively, 2.74 and 3.05 nm. (author)