Intrinsic anharmonic effects on the phonon frequencies and effective spin-spin interactions in a quantum simulator made from trapped ions in a linear Paul trap

Science.gov (United States)

McAneny, M.; Freericks, J. K.

2014-11-01

The Coulomb repulsion between ions in a linear Paul trap gives rise to anharmonic terms in the potential energy when expanded about the equilibrium positions. We examine the effect of these anharmonic terms on the accuracy of a quantum simulator made from trapped ions. To be concrete, we consider a linear chain of Yb171+ ions stabilized close to the zigzag transition. We find that for typical experimental temperatures, frequencies change by no more than a factor of 0.01 % due to the anharmonic couplings. Furthermore, shifts in the effective spin-spin interactions (driven by a spin-dependent optical dipole force) are also, in general, less than 0.01 % for detunings to the blue of the transverse center-of-mass frequency. However, detuning the spin interactions near other frequencies can lead to non-negligible anharmonic contributions to the effective spin-spin interactions. We also examine an odd behavior exhibited by the harmonic spin-spin interactions for a range of intermediate detunings, where nearest-neighbor spins with a larger spatial separation on the ion chain interact more strongly than nearest neighbors with a smaller spatial separation.

The effects of static quartic anharmonicity on the quantum dynamics of a linear oscillator with time-dependent harmonic frequency: Perturbative analysis and numerical calculations

International Nuclear Information System (INIS)

Sarkar, P.; Bhattacharyya, S.P.

1995-01-01

The effects of quartic anharmonicity on the quantum dynamics of a linear oscillator with time-dependent force constant (K) or harmonic frequency (ω) are studied both perturbatively and numerically by the time-dependent Fourier grid Hamiltonian method. In the absence of anharmonicity, the ground-state population decreases and the population of an accessible excited state (k = 2.4, 6 ... ) increases with time. However, when anharmonicity is introduced, both the ground- and excited-state populations show typical oscillations. For weak coupling, the population of an accessible excited state at a certain instant of time (short) turns out to be a parabolic function of the anharmonic coupling constant (λ), when all other parameters of the system are kept fixed. This parabolic nature of the excited-state population vs. the λ profile is independent of the specific form of the time dependence of the force constant, K t . However, it depends upon the rate at which K t relaxes. For small anharmonic coupling strength and short time scales, the numerical results corroborate expectations based on the first-order time-dependent perturbative analysis, using a suitably repartitioned Hamiltonian that makes H 0 time-independent. Some of the possible experimental implications of our observations are analyzed, especially in relation to intensity oscillations observed in some charge-transfer spectra in systems in which the dephasing rates are comparable with the time scale of the electron transfer. 21 refs., 7 figs., 1 tab

Superconductivity mediated by anharmonic phonons: application to β-pyrochlore oxides

Science.gov (United States)

Hattori, Kazumasa; Tsunetsugu, Hirokazu

2010-03-01

We investigate three dimensional anharmonic phonons under tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schr"odinger equation and the superconducting transition temperature is determined by using the theory of strong coupling superconductivity assuming an isotropic gap function. With increasing the third order anharmonicity b of the tetrahedral potential, we find a crossover in the energy spectrum to a quantum tunneling regime. We obtain strongly enhanced transition temperatures around the crossover point. The first order transition observed in KOs2O6 is discussed in terms of the first excited state energy δ, and the coupling constant λ in the strong coupling theory of superconductivity. Our results suggest that the decrease of λ and increase of δ below the first order transition temperature. We point out that the change in the oscillation amplitude and characterizes this isomorphic transition. The chemical trends of the superconducting transition temperature, λ, and δ in the β-pyrochlore compounds are also discussed.

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)

Dirac bound states of anharmonic oscillator in external fields

International Nuclear Information System (INIS)

Hamzavi, Majid; Ikhdair, Sameer M.; Falaye, Babatunde J.

2014-01-01

We explore the effect of the external magnetic and Aharonov–Bohm (AB) flux fields on the energy levels of Dirac particle subjects to mixed scalar and vector anharmonic oscillator field in the two-dimensional (2D) space. We calculate the exact energy eigenvalues and the corresponding un-normalized two-spinor-components wave functions in terms of the chemical potential parameter, magnetic field strength, AB flux field and magnetic quantum number by using the Nikiforov–Uvarov (NU) method. -- Highlights: • Effect of the external fields on the energy levels of Dirac particle with the anharmonic oscillator is investigated. • The solutions are discussed in view of spin and pseudospin symmetries limits. • The energy levels and wave function are presented by the Nikiforov–Uvarov method

Hydrogen atom in a uniform electromagnetic field as an anharmonic oscillator

International Nuclear Information System (INIS)

Kibler, M.; Negadi, T.

1984-01-01

This work establishes, by means of the Kustaanheimo-Stiefel transformation, a connection between two branches of theoretical physics which are, in present times, the object of numerous studies: the quantum mechanics of anharmonic oscillators and of the hydrogen atom in a (strong) homogeneous and constant electromagnetic field

Quantum theory of anharmonic oscillators

International Nuclear Information System (INIS)

Yamazaki, K.; Kyoto Univ.

1983-01-01

This in investigation of an anharmonic oscillator characterized by the potential ωsub(o) 2 /2 g 2 + lambda'q 4 . By using the equations of motion and the relations obtained by evaluating where O is an arbitrary operator, H is our total Hamiltonian and |i> and |j> are exact eigenstates of H, we derive an exact recurrence formula. This formula allows us to express tau-functions with a higher power of the variables through tau-functions with a lower power of the variables and energy eigenvalues. In this way we derive several exact relations, which are, in a sense, generalizations of the virial theorem and sum rules. These exact relations are the central equations of this paper. On the basis of these exact relations we propose our 'nearest neighbour level' (N.N.L.) approximation, which seems to provide a good approximation scheme. We can also use our exact relations to test the validity of various approximation methods, and as an example, we discuss the 'New-Tamm-Dancoff' (N.T.D)-type of approximation in detail. (Author)

Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

Energy Technology Data Exchange (ETDEWEB)

Williams, Robert W. [Department of Biomedical Informatics, Uniformed Services University, 4301 Jones Bridge Road, Bethesda, MD 20815 (United States)], E-mail: bob@bob.usuhs.mil; Schluecker, Sebastian [Institute of Physical Chemistry, University of Wuerzburg, Wuerzburg (Germany); Hudson, Bruce S. [Department of Chemistry, Syracuse University, Syracuse, NY (United States)

2008-01-22

A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes.

Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

International Nuclear Information System (INIS)

Williams, Robert W.; Schluecker, Sebastian; Hudson, Bruce S.

2008-01-01

A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes

Quantum Chaos via the Quantum Action

OpenAIRE

Kröger, H.

2002-01-01

We discuss the concept of the quantum action with the purpose to characterize and quantitatively compute quantum chaos. As an example we consider in quantum mechanics a 2-D Hamiltonian system - harmonic oscillators with anharmonic coupling - which is classically a chaotic system. We compare Poincar\\'e sections obtained from the quantum action with those from the classical action.

Fragility, anharmonicity and anelasticity of silver borate glasses

International Nuclear Information System (INIS)

Carini, Giovanni; Carini, Giuseppe; D'Angelo, Giovanna; Tripodo, Gaspare; Bartolotta, Antonio; Marco, Gaetano Di

2006-01-01

The fragility and the anharmonicity of (Ag 2 O) x (B 2 O 3 ) 1-x borate glasses have been quantified by measuring the change in the specific heat capacity at the glass transition temperature T g and the room-temperature thermodynamic Grueneisen parameter. Increasing the silver oxide content above X = 0.10 leads to an increase of both the parameters, showing that a growing fragility of a glass-forming liquid is predictive of an increasing overall anharmonicity of its glassy state. The attenuation and velocity of ultrasonic waves of frequencies in the range of 10-70 MHz have also been measured in silver borate glasses as a function of temperature between 1.5 and 300 K. The experimental data reveal anelastic behaviours which are governed by (i) quantum-mechanical tunnelling below 20 K (ii) thermally activated relaxations between 20 and 200 K and (iii) vibrational anharmonicity at even higher temperatures. Evaluation of tunnelling (C) and relaxation (C * ) strengths shows that C is independent of the structural changes affecting the borate network with increasing metal oxide content and is at least one order of magnitude smaller than C * . The latter observation implies that only a small fraction of the locally mobile defects are subjected to tunnelling motions

Anharmonic oscillator and Bogoliubov transformation

International Nuclear Information System (INIS)

Pattnayak, G.C.; Torasia, S.; Rath, B.

1990-01-01

The anharmonic oscillator occupies a cornerstone in many problems in physics. It was observed that none of the authors have tested Bogoliubov transformation to study anharmonic oscillator. The groundstate energy of the anharmonic oscillator is studied using Bogoliubov transformation and the results presented. (author)

Nonadiabatic effect on the quantum heat flux control.

Science.gov (United States)

Uchiyama, Chikako

2014-05-01

We provide a general formula of quantum transfer that includes the nonadiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model that interacts with two bosonic environments within the Markovian approximation, we find that the quantum transfer is divided into the adiabatic (dynamical and geometrical phases) and nonadiabatic contributions. This extension shows the dependence of quantum transfer on the initial condition of the anharmonic junction just before the modulation, as well as the characteristic environmental parameters such as interaction strength and cut-off frequency of spectral density. We show that the nonadiabatic contribution represents the reminiscent effect of past modulation including the transition from the initial condition of the anharmonic junction to a steady state determined by the very beginning of the modulation. This enables us to tune the frequency range of modulation, whereby we can obtain the quantum flux corresponding to the geometrical phase by setting the initial condition of the anharmonic junction.

Steady-state mechanical squeezing and ground-state cooling of a Duffing anharmonic oscillator in an optomechanical cavity assisted by a nonlinear medium

Science.gov (United States)

Momeni, F.; Naderi, M. H.

2018-05-01

In this paper, we study theoretically a hybrid optomechanical system consisting of a degenerate optical parametric amplifier inside a driven optical cavity with a moving end mirror which is modeled as a stiffening Duffing-like anharmonic quantum mechanical oscillator. By providing analytical expressions for the critical values of the system parameters corresponding to the emergence of the multistability behavior in the steady-state response of the system, we show that the stiffening mechanical Duffing anharmonicity reduces the width of the multistability region while the optical parametric nonlinearity can be exploited to drive the system toward the multistability region. We also show that for appropriate values of the mechanical anharmonicity strength the steady-state mechanical squeezing and the ground-state cooling of the mechanical resonator can be achieved. Moreover, we find that the presence of the nonlinear gain medium can lead to the improvement of the mechanical anharmonicity-induced cooling of the mechanical motion, as well as to the mechanical squeezing beyond the standard quantum limit of 3 dB.

Nonlinear (Anharmonic Casimir Oscillator

Directory of Open Access Journals (Sweden)

Habibollah Razmi

2011-01-01

Full Text Available We want to study the dynamics of a simple linear harmonic micro spring which is under the influence of the quantum Casimir force/pressure and thus behaves as a (an nonlinear (anharmonic Casimir oscillator. Generally, the equation of motion of this nonlinear micromechanical Casimir oscillator has no exact solvable (analytical solution and the turning point(s of the system has (have no fixed position(s; however, for particular values of the stiffness of the micro spring and at appropriately well-chosen distance scales and conditions, there is (are approximately sinusoidal solution(s for the problem (the variable turning points are collected in a very small interval of positions. This, as a simple and elementary plan, may be useful in controlling the Casimir stiction problem in micromechanical devices.

ANCA: Anharmonic Conformational Analysis of Biomolecular Simulations.

Science.gov (United States)

Parvatikar, Akash; Vacaliuc, Gabriel S; Ramanathan, Arvind; Chennubhotla, S Chakra

2018-05-08

Anharmonicity in time-dependent conformational fluctuations is noted to be a key feature of functional dynamics of biomolecules. Although anharmonic events are rare, long-timescale (μs-ms and beyond) simulations facilitate probing of such events. We have previously developed quasi-anharmonic analysis to resolve higher-order spatial correlations and characterize anharmonicity in biomolecular simulations. In this article, we have extended this toolbox to resolve higher-order temporal correlations and built a scalable Python package called anharmonic conformational analysis (ANCA). ANCA has modules to: 1) measure anharmonicity in the form of higher-order statistics and its variation as a function of time, 2) output a storyboard representation of the simulations to identify key anharmonic conformational events, and 3) identify putative anharmonic conformational substates and visualization of transitions between these substates. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Orientational anharmonicity of interatomic interaction in cubic monocrystals

International Nuclear Information System (INIS)

Belomestnykh, Vladimir N.; Tesleva, Elena P.

2010-01-01

Anharmonicity of interatomic interaction from a position of physical acoustics under the standard conditions is investigated. It is shown that the measure of anharmonicity of interatomic interaction (Grilneisen parameter) is explicitly expressed through velocities of sound. Calculation results of orientation anharmonicity are shown on the example of 116 cubic monocrystals with different lattice structural type and type of chemical bond. Two types of anharmonicity interatomic interaction anisotropy are determined. Keywords: acoustics, orientational anharmonicity, Gruneisen parameter, velocity of sound

Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.

Science.gov (United States)

Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin

2014-03-05

In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. Copyright © 2013 Wiley Periodicals, Inc.

Quantum load balancing in ad hoc networks

Science.gov (United States)

Hasanpour, M.; Shariat, S.; Barnaghi, P.; Hoseinitabatabaei, S. A.; Vahid, S.; Tafazolli, R.

2017-06-01

This paper presents a novel approach in targeting load balancing in ad hoc networks utilizing the properties of quantum game theory. This approach benefits from the instantaneous and information-less capability of entangled particles to synchronize the load balancing strategies in ad hoc networks. The quantum load balancing (QLB) algorithm proposed by this work is implemented on top of OLSR as the baseline routing protocol; its performance is analyzed against the baseline OLSR, and considerable gain is reported regarding some of the main QoS metrics such as delay and jitter. Furthermore, it is shown that QLB algorithm supports a solid stability gain in terms of throughput which stands a proof of concept for the load balancing properties of the proposed theory.

Anharmonicity in nuclear wobbling motion

International Nuclear Information System (INIS)

Oi, M.

2007-01-01

An unexpected strong anharmonicity was observed in the wobbling spectrum in 163 Lu. In an attempt to understand what causes the deviation from the original wobbling model by Bohr and Mottelson, an analysis is presented using several different approaches, such as exact diagonalization, a semiclassical model to deal with anharmonic wobbling motion, and a microscopic method based on the self-consistent cranking calculation

Thermal behaviour of the Debye-Waller factor and the specific heat of anharmonic crystals

International Nuclear Information System (INIS)

Lima, R.A.T. de; Tsallis, C.

1979-08-01

The influence of the cubic and quartic crystalline anharmonicity on the classical and quantum thermal behaviour of the specific heat, Debye temperaturetheta, Debye-Waller factor W, crystalline expansion and phonon spectrum is studied, within the framework of the Variational Method in Statistical Mechanics. The sistems, mainly focalized are the single oscillator, the mono-atomic linear chain and simple cubic crystal. The trial Hamiltonian is an harmonic one, therefore the various anharmonic influences are mainly absorbed into the renormalization of theta(T). Several differences between the classical and quantum results are exhibited. Satisfactory qualitative agreement with experience was obtained in the low-temperature regime, in particular in what concerns the existence of a minimum in theta(T) which has been observed in Cu, Al, Ag, Au and Pb. For the intermediate-temperature regime the customary linear behaviour of W(T) (hence theta(T) almost constant) is reobtained. Finally in the high-temperature regime, the present treatment leads to a √T - dependence for the W-factor, which implies in the wrong curvature with respect to experimental data. A possible explanation of this disagreement might be related to the melting phenomenon, which is not covered by the present theory. (Author) [pt

Kinks in systems with cubic and quartic anharmonicity

International Nuclear Information System (INIS)

Kashcheev, V.N.

1988-01-01

For a classical system of interacting particles with on-site cubic or quartic anharmonicity explicit analytic solutions of the d'Alembert equation are obtained in the form of kinks in the presence of dissipation (viscous or Rayleigh) and a constant force. These kinks will be asymptotically stable in the case of quartic anharmonicity and unstable in the case cubic anharmonicity

Detecting anharmonicity at a glance

International Nuclear Information System (INIS)

Giliberti, M; Stellato, M; Barbieri, S; Cavinato, M; Rigon, E; Tamborini, M

2014-01-01

Harmonic motion is generally presented in such a way that most of the students believe that the small oscillations of a body are all harmonic. Since the situation is not actually so simple, and since the comprehension of harmonic motion is essential in many physical contexts, we present here some suggestions, addressed to undergraduate students and pre-service teachers, that allow one to find out at a glance the anharmonicity of a motion. Starting from a didactically motivated definition of harmonic motion, and stressing the importance of the interplay between mathematics and experiments, we give a four-point criterion for anharmonicity together with some emblematic examples. The role of linear damping is also analysed in relation to the gradual changing of harmonicity into anharmonicity when the ratio between the damping coefficient and the zero-friction angular frequency increases. (paper)

Heat transport in an anharmonic crystal

Science.gov (United States)

Acharya, Shiladitya; Mukherjee, Krishnendu

2018-04-01

We study transport of heat in an ordered, anharmonic crystal in the form of slab geometry in three dimensions. Apart from attaching baths of Langevin type to two extreme surfaces, we also attach baths of same type to the intermediate surfaces of the slab. Since the crystal is uninsulated, it exchanges energy with the intermediate heat baths. We find that both Fourier’s law of heat conduction and the Newton’s law of cooling hold to leading order in anharmonic coupling. The leading behavior of the temperature profile is exponentially falling from high to low temperature surface of the slab. As the anharmonicity increases, profiles fall more below the harmonic one in the log plot. In the thermodynamic limit thermal conductivity remains independent of the environment temperature and its leading order anharmonic contribution is linearly proportional to the temperature change between the two extreme surfaces of the slab. A fast crossover from one-dimensional (1D) to three-dimensional (3D) behavior of the thermal conductivity is observed in the system.

Anharmonic vibrational spectroscopic investigation of malonaldehyde

International Nuclear Information System (INIS)

Alparone, A.; Millefiori, S.

2003-01-01

Anharmonic IR spectra of H-bonded and non-H-bonded conformers of malonaldehyde (MA) and its isotopomers MA-D 6 D 8 and MA-D 7 D 9 have been computed by the Vibrational-Self-Consistent-Field (VSCF) and the correlation-corrected-VSCF (CC-VSCF) techniques using ab initio MP2/6-31G*(+p) potential energies. The agreement between the experimental and calculated frequencies is significantly improved to within 2-3%. Anharmonic contributions are substantial especially for νOH of the H-bonded form, by reducing the harmonic value by more than 500 cm -1 . The effect is less important in the non-H-bonded form. The νOH stretching mode is strongly coupled with the ν 3 mode (essentially νCH 7 ) and with the in-plane and out-of-plane OH bending deformations. H-bond formation and deuteration batochromically shift νOH by an amount which is influenced by the anharmonic terms, the major contribution arising from coupling between modes. The comparison with the νOH mode of some other H-bonded systems suggests that anharmonic correction follows H-bonding strength

Stochastic many-body perturbation theory for anharmonic molecular vibrations

Energy Technology Data Exchange (ETDEWEB)

Hermes, Matthew R. [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); Hirata, So, E-mail: sohirata@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan)

2014-08-28

A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value of a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm{sup −1} and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.

Low-temperature anharmonicity in cesium chloride (CsCl)

Energy Technology Data Exchange (ETDEWEB)

Sist, Mattia; Faerch Fischer, Karl Frederik; Brummerstedt Iversen, Bo [Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University (Denmark); Kasai, Hidetaka [Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University (Denmark); Faculty of Pure and Applied Sciences, TIMS and CiRfSE, University of Tsukuba (Japan)

2017-03-20

Anharmonic lattice vibrations govern heat transfer in materials, and anharmonicity is commonly assumed to be dominant at high temperature. The textbook cubic ionic defect-free crystal CsCl is shown to have an unexplained low thermal conductivity at room temperature (ca. 1 W/(m K)), which increases to around 13 W/(m K) at 25 K. Through high-resolution X-ray diffraction it is unexpectedly shown that the Cs atomic displacement parameter becomes anharmonic at 20 K. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Quantum theory of anharmonic effects in molecules

CERN Document Server

Kazakov, Konstantin V

2012-01-01

Presented in a clear and straightforward analysis, this book explores quantum mechanics and the application of quantum mechanics to interpret spectral phenomena. Specifically, the book discusses the relation between spectral features in mid or rear infrared regions, or in Raman scattering spectrum, and interactions between molecules or molecular species such as molecular ions, and their respective motions in gaseous or crystalline conditions. Beginning with an overview of conventional methods and problems which arise in molecular spectroscopy, the second half of the book suggests original t

Nonadiabatic anharmonic electron transfer

Energy Technology Data Exchange (ETDEWEB)

Schmidt, P. P. [Molecular Physics Research, 6547 Kristina Ursula Court, Falls Church, Virginia 22044 (United States)

2013-03-28

The effect of an inner sphere, local mode vibration on an electron transfer is modeled using the nonadiabatic transition probability (rate) expression together with both the anharmonic Morse and the harmonic oscillator potential. For an anharmonic inner sphere mode, a variational analysis uses harmonic oscillator basis functions to overcome the difficulties evaluating Morse-model Franck-Condon overlap factors. Individual matrix elements are computed with the use of new, fast, robust, and flexible recurrence relations. The analysis therefore readily addresses changes in frequency and/or displacement of oscillator minimums in the different electron transfer states. Direct summation of the individual Boltzmann weighted Franck-Condon contributions avoids the limitations inherent in the use of the familiar high-temperature, Gaussian form of the rate constant. The effect of harmonic versus anharmonic inner sphere modes on the electron transfer is readily seen, especially in the exoergic, inverted region. The behavior of the transition probability can also be displayed as a surface for all temperatures and values of the driving force/exoergicity {Delta}=-{Delta}G. The temperature insensitivity of the transfer rate is clearly seen when the exoergicity equals the collective reorganization energy ({Delta}={Lambda}{sub s}) along a maximum ln (w) vs. {Delta} ridge of the surface. The surface also reveals additional regions for {Delta} where ln (w) appears to be insensitive to temperature, or effectively activationless, for some kinds of inner sphere contributions.

Approximation methods for the partition functions of anharmonic systems

International Nuclear Information System (INIS)

Lew, P.; Ishida, T.

1979-07-01

The analytical approximations for the classical, quantum mechanical and reduced partition functions of the diatomic molecule oscillating internally under the influence of the Morse potential have been derived and their convergences have been tested numerically. This successful analytical method is used in the treatment of anharmonic systems. Using Schwinger perturbation method in the framework of second quantization formulism, the reduced partition function of polyatomic systems can be put into an expression which consists separately of contributions from the harmonic terms, Morse potential correction terms and interaction terms due to the off-diagonal potential coefficients. The calculated results of the reduced partition function from the approximation method on the 2-D and 3-D model systems agree well with the numerical exact calculations

Quantum elasticity of graphene: Thermal expansion coefficient and specific heat

NARCIS (Netherlands)

Burmistrov, I.S.; Gornyi, I.V.; Kachorovskii, V.Y.; Katsnelson, M.I.; Mirlin, A.D.

2016-01-01

We explore thermodynamics of a quantum membrane, with a particular application to suspended graphene membrane and with a particular focus on the thermal expansion coefficient. We show that an interplay between quantum and classical anharmonicity-controlled fluctuations leads to unusual elastic

Role of quantum correlations in light-matter quantum heat engines

Science.gov (United States)

Barrios, G. Alvarado; Albarrán-Arriagada, F.; Cárdenas-López, F. A.; Romero, G.; Retamal, J. C.

2017-11-01

We study a quantum Otto engine embedding a working substance composed of a two-level system interacting with a harmonic mode. The physical properties of the substance are described by a generalized quantum Rabi model arising in superconducting circuit realizations. We show that light-matter quantum correlation reduction during the hot bath stage and adiabatic stages act as an indicator for enhanced work extraction and efficiency, respectively. Also, we demonstrate that the anharmonic spectrum of the working substance has a direct impact on the transition from heat engine into refrigerator as the light-matter coupling is increased. These results shed light on the search for optimal conditions in the performance of quantum heat engines.

Random-phase approximation and its extension for the O(2) anharmonic oscillator

International Nuclear Information System (INIS)

Aouissat, Z.; Martin, C.

2004-01-01

We apply the random-phase approximation (RPA) and its extension called renormalized RPA to the quantum anharmonic oscillator with an O(2) symmetry. We first obtain the equation for the RPA frequencies in the standard and in the renormalized RPAs using the equation-of-motion method. In the case where the ground state has a broken symmetry, we check the existence of a zero frequency in the standard and in the renormalized RPAs. Then we use a time-dependent approach where the standard-RPA frequencies are obtained as small oscillations around the static solution in the time-dependent Hartree-Bogolyubov equation. We draw the parallel between the two approaches. (orig.)

Random-phase approximation and its extension for the O(2) anharmonic oscillator

Energy Technology Data Exchange (ETDEWEB)

Aouissat, Z. [Institut fuer Kernphysik, Technische Hochschule Darmstadt, Schlossgarten 9, D-64289, Darmstadt (Germany); Martin, C. [Groupe de Physique Theorique, Institut de Physique Nucleaire, F-91406, Orsay Cedex (France)

2004-02-01

We apply the random-phase approximation (RPA) and its extension called renormalized RPA to the quantum anharmonic oscillator with an O(2) symmetry. We first obtain the equation for the RPA frequencies in the standard and in the renormalized RPAs using the equation-of-motion method. In the case where the ground state has a broken symmetry, we check the existence of a zero frequency in the standard and in the renormalized RPAs. Then we use a time-dependent approach where the standard-RPA frequencies are obtained as small oscillations around the static solution in the time-dependent Hartree-Bogolyubov equation. We draw the parallel between the two approaches. (orig.)

Short-Term Load Forecasting Model Based on Quantum Elman Neural Networks

Directory of Open Access Journals (Sweden)

Zhisheng Zhang

2016-01-01

Full Text Available Short-term load forecasting model based on quantum Elman neural networks was constructed in this paper. The quantum computation and Elman feedback mechanism were integrated into quantum Elman neural networks. Quantum computation can effectively improve the approximation capability and the information processing ability of the neural networks. Quantum Elman neural networks have not only the feedforward connection but also the feedback connection. The feedback connection between the hidden nodes and the context nodes belongs to the state feedback in the internal system, which has formed specific dynamic memory performance. Phase space reconstruction theory is the theoretical basis of constructing the forecasting model. The training samples are formed by means of K-nearest neighbor approach. Through the example simulation, the testing results show that the model based on quantum Elman neural networks is better than the model based on the quantum feedforward neural network, the model based on the conventional Elman neural network, and the model based on the conventional feedforward neural network. So the proposed model can effectively improve the prediction accuracy. The research in the paper makes a theoretical foundation for the practical engineering application of the short-term load forecasting model based on quantum Elman neural networks.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

Science.gov (United States)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

Implementation of ternary Shor’s algorithm based on vibrational states of an ion in anharmonic potential

Science.gov (United States)

Liu, Wei; Chen, Shu-Ming; Zhang, Jian; Wu, Chun-Wang; Wu, Wei; Chen, Ping-Xing

2015-03-01

It is widely believed that Shor’s factoring algorithm provides a driving force to boost the quantum computing research. However, a serious obstacle to its binary implementation is the large number of quantum gates. Non-binary quantum computing is an efficient way to reduce the required number of elemental gates. Here, we propose optimization schemes for Shor’s algorithm implementation and take a ternary version for factorizing 21 as an example. The optimized factorization is achieved by a two-qutrit quantum circuit, which consists of only two single qutrit gates and one ternary controlled-NOT gate. This two-qutrit quantum circuit is then encoded into the nine lower vibrational states of an ion trapped in a weakly anharmonic potential. Optimal control theory (OCT) is employed to derive the manipulation electric field for transferring the encoded states. The ternary Shor’s algorithm can be implemented in one single step. Numerical simulation results show that the accuracy of the state transformations is about 0.9919. Project supported by the National Natural Science Foundation of China (Grant No. 61205108) and the High Performance Computing (HPC) Foundation of National University of Defense Technology, China.

Equidistance of the complex two-dimensional anharmonic oscillator spectrum: the exact solution

International Nuclear Information System (INIS)

Cannata, F; Ioffe, M V; Nishnianidze, D N

2012-01-01

We study a class of quantum two-dimensional models with complex potentials of a specific form. They can be considered as the generalization of a recently studied model with quadratic interaction not amenable to the conventional separation of variables. In the present case, the property of shape invariance provides the equidistant form of the spectrum and the algorithm to construct eigenfunctions analytically. It is shown that the Hamiltonian is non-diagonalizable, and the resolution of identity must also include the corresponding associated functions. In the specific case of anharmonic second plus fourth-order interaction, expressions for the wavefunctions and associated functions are constructed explicitly for the lowest levels, and the recursive algorithm to produce higher level wavefunctions is given. (paper)

Distinguishing quantum from classical oscillations in a driven phase qubit

International Nuclear Information System (INIS)

Shevchenko, S N; Omelyanchouk, A N; Zagoskin, A M; Savel'ev, S; Nori, Franco

2008-01-01

Rabi oscillations are coherent transitions in a quantum two-level system under the influence of a resonant drive, with a much lower frequency dependent on the perturbation amplitude. These serve as one of the signatures of quantum coherent evolution in mesoscopic systems. It was shown recently (Groenbech-Jensen N and Cirillo M 2005 Phys. Rev. Lett. 95 067001) that in phase qubits (current-biased Josephson junctions) this effect can be mimicked by classical oscillations arising due to the anharmonicity of the effective potential. Nevertheless, we find qualitative differences between the classical and quantum effects. Firstly, while the quantum Rabi oscillations can be produced by the subharmonics of the resonant frequency ω 10 (multiphoton processes), the classical effect also exists when the system is excited at the overtones, nω 10 . Secondly, the shape of the resonance is, in the classical case, characteristically asymmetric, whereas quantum resonances are described by symmetric Lorentzians. Thirdly, the anharmonicity of the potential results in the negative shift of the resonant frequency in the classical case, in contrast to the positive Bloch-Siegert shift in the quantum case. We show that in the relevant range of parameters these features allow us to distinguish confidently the bona fide Rabi oscillations from their classical Doppelgaenger

Hybridizing DEMD and Quantum PSO with SVR in Electric Load Forecasting

Directory of Open Access Journals (Sweden)

Li-Ling Peng

2016-03-01

Full Text Available Electric load forecasting is an important issue for a power utility, associated with the management of daily operations such as energy transfer scheduling, unit commitment, and load dispatch. Inspired by strong non-linear learning capability of support vector regression (SVR, this paper presents an SVR model hybridized with the differential empirical mode decomposition (DEMD method and quantum particle swarm optimization algorithm (QPSO for electric load forecasting. The DEMD method is employed to decompose the electric load to several detail parts associated with high frequencies (intrinsic mode function—IMF and an approximate part associated with low frequencies. Hybridized with quantum theory to enhance particle searching performance, the so-called QPSO is used to optimize the parameters of SVR. The electric load data of the New South Wales (Sydney, Australia market and the New York Independent System Operator (NYISO, New York, USA are used for comparing the forecasting performances of different forecasting models. The results illustrate the validity of the idea that the proposed model can simultaneously provide forecasting with good accuracy and interpretability.

Improving the gaussian effective potential: quantum mechanics

International Nuclear Information System (INIS)

Eboli, O.J.P.; Thomaz, M.T.; Lemos, N.A.

1990-08-01

In order to gain intuition for variational problems in field theory, we analyze variationally the quantum-mechanical anharmonic oscillator [(V(x)sup(k) - sub(2) x sup(2) + sup(λ) - sub(4) λ sup(4)]. Special attention is paid to improvements to the Gaussian effective potential. (author)

Quantum Theories of Self-Localization

Science.gov (United States)

Bernstein, Lisa Joan

In the classical dynamics of coupled oscillator systems, nonlinearity leads to the existence of stable solutions in which energy remains localized for all time. Here the quantum-mechanical counterpart of classical self-localization is investigated in the context of two model systems. For these quantum models, the terms corresponding to classical nonlinearities modify a subset of the stationary quantum states to be particularly suited to the creation of nonstationary wavepackets that localize energy for long times. The first model considered here is the Quantized Discrete Self-Trapping model (QDST), a system of anharmonic oscillators with linear dispersive coupling used to model local modes of vibration in polyatomic molecules. A simple formula is derived for a particular symmetry class of QDST systems which gives an analytic connection between quantum self-localization and classical local modes. This formula is also shown to be useful in the interpretation of the vibrational spectra of some molecules. The second model studied is the Frohlich/Einstein Dimer (FED), a two-site system of anharmonically coupled oscillators based on the Frohlich Hamiltonian and motivated by the theory of Davydov solitons in biological protein. The Born-Oppenheimer perturbation method is used to obtain approximate stationary state wavefunctions with error estimates for the FED at the first excited level. A second approach is used to reduce the first excited level FED eigenvalue problem to a system of ordinary differential equations. A simple theory of low-energy self-localization in the FED is discussed. The quantum theories of self-localization in the intrinsic QDST model and the extrinsic FED model are compared.

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

NARCIS (Netherlands)

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

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

Quantum dynamics and electronic spectroscopy within the framework of wavelets

International Nuclear Information System (INIS)

Toutounji, Mohamad

2013-01-01

This paper serves as a first-time report on formulating important aspects of electronic spectroscopy and quantum dynamics in condensed harmonic systems using the framework of wavelets, and a stepping stone to our future work on developing anharmonic wavelets. The Morlet wavelet is taken to be the mother wavelet for the initial state of the system of interest. This work reports daughter wavelets that may be used to study spectroscopy and dynamics of harmonic systems. These wavelets are shown to arise naturally upon optical electronic transition of the system of interest. Natural birth of basis (daughter) wavelets emerging on exciting an electronic two-level system coupled, both linearly and quadratically, to harmonic phonons is discussed. It is shown that this takes place through using the unitary dilation and translation operators, which happen to be part of the time evolution operator of the final electronic state. The corresponding optical autocorrelation function and linear absorption spectra are calculated to test the applicability and correctness of the herein results. The link between basis wavelets and the Liouville space generating function is established. An anharmonic mother wavelet is also proposed in the case of anharmonic electron–phonon coupling. A brief description of deriving anharmonic wavelets and the corresponding anharmonic Liouville space generating function is explored. In conclusion, a mother wavelet (be it harmonic or anharmonic) which accounts for Duschinsky mixing is suggested. (paper)

Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol

Science.gov (United States)

Beć, Krzysztof B.; Grabska, Justyna; Czarnecki, Mirosław A.

2018-05-01

We investigated near-infrared (7500-4000 cm-1) spectra of n-hexanol, cyclohexanol and phenol in CCl4 (0.2 M) by using anharmonic quantum calculations. These molecules represent three major kinds of alcohols; linear and cyclic aliphatic, and aromatic ones. Vibrational second-order perturbation theory (VPT2) was employed to calculate the first overtones and binary combination modes and to reproduce the experimental NIR spectra. The level of conformational flexibility of these three alcohols varies from one stable conformer of phenol through four conformers of cyclohexanol to few hundreds conformers in the case of n-hexanol. To take into account the most relevant conformational population of n-hexanol, a systematic conformational search was performed. Accurate reproduction of the experimental NIR spectra was achieved and detailed spectra-structure correlations were obtained for these three alcohols. VPT2 approach provides less reliable description of highly anharmonic modes, i.e. OH stretching. In the present work this limitation was manifested in erroneous results yielded by VPT2 for 2νOH mode of cyclohexanol. To study the anharmonicity of this mode we solved the corresponding time-independent Schrödinger equation based on a dense-grid probing of the relevant vibrational potential. These results allowed for significant improvement of the agreement between the calculated and experimental 2νOH band of cyclohexanol. Various important biomolecules include similar structural units to the systems investigated here. A detailed knowledge on spectral properties of these three types of alcohols is therefore essential for advancing our understanding of NIR spectroscopy of biomolecules.

Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab Initio Simulations.

Science.gov (United States)

Ruggiero, Michael T; Zeitler, J Axel

2016-11-17

Anharmonicity has been shown to be an important piece of the fundamental framework that dictates numerous observable phenomena. In particular, anharmonicity is the driving force of vibrational relaxation processes, mechanisms that are integral to the proper function of numerous chemical processes. However, elucidating its origins has proven difficult due to experimental and theoretical challenges, specifically related to separating the anharmonic contributions from other unrelated effects. While no one technique is particularly suited for providing a complete picture of anharmonicity, by combining multiple complementary methods such a characterization can be made. In this study the role of individual atomic interactions on the anharmonic properties of crystalline purine, the building block of many DNA and RNA nucleobases, is studied by experimental terahertz time-domain spectroscopy and first-principles density functional theory (DFT) and ab initio molecular dynamics simulations (AIMD). In particular, the detailed vibrational information provided by the DFT calculations is used to interpret the atomic origins of anharmonic-related effects as determined by the AIMD calculations, which are in good agreement with the experimental data. The results highlight that anharmonicity is especially pronounced in the intermolecular interactions, particularly along the amine hydrogen bond coordinate, and yields valuable insight into what is similarly observed complex biosystems and crystalline solids.

Nuclear quantum effects on adsorption of H_2 and isotopologues on metal ions

International Nuclear Information System (INIS)

Savchenko, Ievgeniia; Gu, Bing; Heine, Thomas; Jakowski, Jacek; Garashchuk, Sophya

2017-01-01

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H_2 and isotopologues on metal ions, are examined in this study using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. To estimate for the anharmonicity, a nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) have been employed for complexes of Li"+ and Cu"+"2 with H_2, D_2, HD. The dynamics analysis shows that incorporation of the PES anharmonicity changes the ZPE by up to 9%. Finally, the lightest metallic nuclei, Li and Be, are found to be the most 'quantum'. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions.

Ground state energy values and moments of the anharmonic oscillator

International Nuclear Information System (INIS)

Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.

1981-01-01

It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

Energy Technology Data Exchange (ETDEWEB)

Maltseva, Elena; Buma, Wybren Jan [University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Tielens, Alexander G. G. M. [Leiden Observatory, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Huang, Xinchuan; Lee, Timothy J. [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States); Oomens, Jos, E-mail: w.j.buma@uva.nl, E-mail: petrignani@strw.leidenuniv.nl [Radboud University, Toernooiveld 7, 6525 ED Nijmegen (Netherlands)

2015-11-20

We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3-μm CH stretching region of polycyclic aromatic hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold (∼4 K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main bands that fall within 0.5% of the experimental frequencies. The implications for the aromatic infrared bands, specifically the 3-μm band, are discussed.

High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons: The Realm of Anharmonicity

Science.gov (United States)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2016-01-01

We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micrometers CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold ((is) approximately 4K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions enhanced with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main modes that fall within 0.5% of the experimental frequencies. The implications for the Aromatic Infrared Bands, specifically the 3-m band are discussed.

Anharmonic effective pair potentials of gold under high pressure and high temperature

CERN Document Server

Okube, M; Ohtaka, O; Fukui, H; Katayama, Y; Utsumi, W

2002-01-01

In order to examine the effect of pressure on the anharmonicity of Au, extended x-ray absorption fine-structure spectra near the Au L sub 3 edge were measured in the temperature range from 300 to 1100 K under pressures up to 14 GPa using large-volume high-pressure devices and synchrotron radiation. The anharmonic effective pair potentials of Au, V (u) = au sup 2 + bu sup 3 , at 0.1 MPa, 6 and 14 GPa have been calculated. The pressure dependence of the thermal expansion coefficients has also been evaluated. The reliability of the anharmonic correction proposed on the basis of the Anderson scale has been discussed.

Antenna–load interactions at optical frequencies: impedance matching to quantum systems

International Nuclear Information System (INIS)

Olmon, R L; Raschke, M B

2012-01-01

The goal of antenna design at optical frequencies is to deliver optical electromagnetic energy to loads in the form of, e.g., atoms, molecules or nanostructures, or to enhance the radiative emission from such structures, or both. A true optical antenna would, on a qualitatively new level, control the light–matter interaction on the nanoscale for controlled optical signal transduction, radiative decay engineering, quantum coherent control, and super-resolution microscopy, and provide unprecedented sensitivity in spectroscopy. Resonant metallic structures have successfully been designed to approach these goals. They are called optical antennas in analogy to radiofrequency (RF) antennas due to their capability to collect and control electromagnetic fields at optical frequencies. However, in contrast to the RF, where exact design rules for antennas, waveguides, and antenna–load matching in terms of their impedances are well established, substantial physical differences limit the simple extension of the RF concepts into the optical regime. Key distinctions include, for one, intrinsic material resonances including quantum state excitations (metals, metal oxides, semiconductor homo- and heterostructures) and extrinsic resonances (surface plasmon/phonon polaritons) at optical frequencies. Second, in the absence of discrete inductors, capacitors, and resistors, new design strategies must be developed to impedance match the antenna to the load, ultimately in the form of a vibrational, electronic, or spin excitation on the quantum level. Third, there is as yet a lack of standard performance metrics for characterizing, comparing and quantifying optical antenna performance. Therefore, optical antenna development is currently challenged at all the levels of design, fabrication, and characterization. Here we generalize the ideal antenna–load interaction at optical frequencies, characterized by three main steps: (i) far-field reception of a propagating mode exciting an

Antenna-load interactions at optical frequencies: impedance matching to quantum systems.

Science.gov (United States)

Olmon, R L; Raschke, M B

2012-11-09

The goal of antenna design at optical frequencies is to deliver optical electromagnetic energy to loads in the form of, e.g., atoms, molecules or nanostructures, or to enhance the radiative emission from such structures, or both. A true optical antenna would, on a qualitatively new level, control the light-matter interaction on the nanoscale for controlled optical signal transduction, radiative decay engineering, quantum coherent control, and super-resolution microscopy, and provide unprecedented sensitivity in spectroscopy. Resonant metallic structures have successfully been designed to approach these goals. They are called optical antennas in analogy to radiofrequency (RF) antennas due to their capability to collect and control electromagnetic fields at optical frequencies. However, in contrast to the RF, where exact design rules for antennas, waveguides, and antenna-load matching in terms of their impedances are well established, substantial physical differences limit the simple extension of the RF concepts into the optical regime. Key distinctions include, for one, intrinsic material resonances including quantum state excitations (metals, metal oxides, semiconductor homo- and heterostructures) and extrinsic resonances (surface plasmon/phonon polaritons) at optical frequencies. Second, in the absence of discrete inductors, capacitors, and resistors, new design strategies must be developed to impedance match the antenna to the load, ultimately in the form of a vibrational, electronic, or spin excitation on the quantum level. Third, there is as yet a lack of standard performance metrics for characterizing, comparing and quantifying optical antenna performance. Therefore, optical antenna development is currently challenged at all the levels of design, fabrication, and characterization. Here we generalize the ideal antenna-load interaction at optical frequencies, characterized by three main steps: (i) far-field reception of a propagating mode exciting an antenna

Polynomials formalism of quantum numbers

International Nuclear Information System (INIS)

Kazakov, K.V.

2005-01-01

Theoretical aspects of the recently suggested perturbation formalism based on the method of quantum number polynomials are considered in the context of the general anharmonicity problem. Using a biatomic molecule by way of example, it is demonstrated how the theory can be extrapolated to the case of vibrational-rotational interactions. As a result, an exact expression for the first coefficient of the Herman-Wallis factor is derived. In addition, the basic notions of the formalism are phenomenologically generalized and expanded to the problem of spin interaction. The concept of magneto-optical anharmonicity is introduced. As a consequence, an exact analogy is drawn with the well-known electro-optical theory of molecules, and a nonlinear dependence of the magnetic dipole moment of the system on the spin and wave variables is established [ru

Electronic structure and correlated wave functions of a few electron quantum dots

Energy Technology Data Exchange (ETDEWEB)

Sako, Tokuei [Laboratory of Physics, College of Science and Technology, Nihon University, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501 (Japan); Ishida, Hiroshi [College of Humanities and Sciences, Nihon University, Tokyo 156-8550 (Japan); Fujikawa, Kazuo [Institute of Quantum Science, College of Science and Technology, Nihon University, Chiyoda-ku, Tokyo 101-8308 (Japan)

2015-01-22

The energy spectra and wave functions of a few electrons confined by a quasi-one-dimensional harmonic and anharmonic potentials have been studied by using a full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra are classified into three regimes of the strength of confinement, namely, large, medium and small. The polyad quantum number defined by a total number of nodes in the wave functions is shown to be a key ingredient to interpret the energy spectra for the whole range of the confinement strength. The nodal pattern of the wave functions exhibits normal modes for the harmonic confining potential, indicating collective motions of electrons. These normal modes are shown to undergo a transition to local modes for an anharmonic potential with large anharmonicity.

Effects of hypersonic field and anharmonic interactions on channelling radiation

International Nuclear Information System (INIS)

George, Juby; Pathak, Anand P; Goteti, L N S Prakash; Nagamani, G

2007-01-01

The effects of a hypersonic field on positron channelling radiation are considered. Anharmonic effects of the transverse potential induced by these longitudinal fields are incorporated and the wavefunction of the planar channelled positron is found by the solution of Dirac equation under the resonant influence of hypersound. An expression for the resonant frequency is estimated. The transition probabilities and the intensity of the channelling radiation are also calculated. It is found that the anharmonic effects change the spectral distributions considerably

Kinematic anharmonicity of internal rotation of molecules

International Nuclear Information System (INIS)

Bataev, V.A.; Pupyshev, V.I.; Godunov, I.A.

2017-01-01

The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity.

The anharmonic phonon decay rate in group-III nitrides

International Nuclear Information System (INIS)

Srivastava, G P

2009-01-01

Measured lifetimes of hot phonons in group-III nitrides have been explained theoretically by considering three-phonon anharmonic interaction processes. The basic ingredients of the theory include full phonon dispersion relations obtained from the application of an adiabatic bond charge model and crystal anharmonic potential within the isotropic elastic continuum model. The role of various decay routes, such as Klemens, Ridley, Vallee-Bogani and Barman-Srivastava channels, in determining the lifetimes of the Raman active zone-centre longitudinal optical (LO) modes in BN (zincblende structure) and A 1 (LO) modes in AlN, GaN and InN (wurtzite structure) has been quantified.

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

Science.gov (United States)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane

DEFF Research Database (Denmark)

Bak, KL; Bludsky, O.; Jorgensen, P

1995-01-01

A priori theory is derived for anharmonic calculations of vibrational circular dichroism (VCD). The anharmonic VCD expression is gauge origin independent and reduce to the magnetic field perturbation theory expression in the double-harmonic approximation. The theory has been implemented using...... for the atomic axial tensors and using second-order Moller-Plesset theory for the atomic polar tensors and the force fields, The changes of the vibrational rotatory strengths from anharmonicities are small, and do not explain the previously observed large discrepancies between the double-harmonic results...

Bizarre behavior of heat capacity in crystals due to interplay between two types of anharmonicities.

Science.gov (United States)

Yurchenko, Stanislav O; Komarov, Kirill A; Kryuchkov, Nikita P; Zaytsev, Kirill I; Brazhkin, Vadim V

2018-04-07

The heat capacity of classical crystals is determined by the Dulong-Petit value C V ≃ D (where D is the spatial dimension) for softly interacting particles and has the gas-like value C V ≃ D/2 in the hard-sphere limit, while deviations are governed by the effects of anharmonicity. Soft- and hard-sphere interactions, which are associated with the enthalpy and entropy of crystals, are specifically anharmonic owing to violation of a linear relation between particle displacements and corresponding restoring forces. Here, we show that the interplay between these two types of anharmonicities unexpectedly induces two possible types of heat capacity anomalies. We studied thermodynamics, pair correlations, and collective excitations in 2D and 3D crystals of particles with a limited range of soft repulsions to prove the effect of interplay between the enthalpy and entropy types of anharmonicities. The observed anomalies are triggered by the density of the crystal, changing the interaction regime in the zero-temperature limit, and can provide about 10% excess of the heat capacity above the Dulong-Petit value. Our results facilitate understanding effects of complex anharmonicity in molecular and complex crystals and demonstrate the possibility of new effects due to the interplay between different types of anharmonicities.

Quantum Phonon Optics: Squeezing Quantum Noise in the Atomic Displacements.

Science.gov (United States)

Hu, X.; Nori, F.

1996-03-01

We have investigated(X. Hu and F. Nori, Physical Review B, in press; preprints.) coherent and squeezed quantum states of phonons. Squeezed states are interesting because they allow the possibility of modulating the quantum fluctuations of atomic displacements below the zero-point quantum noise level of phonon vacuum states. We have studiedfootnotemark[1] the possibility of squeezing quantum noise in the atomic displacement using a polariton-based approach and also a method based on the three-phonon anharmonic interaction. Our focus here is on the first approach. We have diagonalized the polariton Hamiltonian and calculated the corresponding expectation values and fluctuations of both the atomic displacement and the lattice amplitude operators (the later is the phonon analog of the electric field operator for photons). Our results shows that squeezing of quantum fluctuations in the atomic displacements can be achieved with appropriate initial states of both photon and phonon fields. The degree of squeezing is directly related to the crystal susceptibility, which is indicative of the interaction strength between the incident light and the crystal.

Exact solutions and ladder operators for a new anharmonic oscillator

International Nuclear Information System (INIS)

Dong Shihai; Sun Guohua; Lozada-Cassou, M.

2005-01-01

In this Letter, we propose a new anharmonic oscillator and present the exact solutions of the Schrodinger equation with this oscillator. The ladder operators are established directly from the normalized radial wave functions and used to evaluate the closed expressions of matrix elements for some related functions. Some comments are made on the general calculation formula and recurrence relation for off-diagonal matrix elements. Finally, we show that this anharmonic oscillator possesses a hidden symmetry between E(r) and E(ir) by substituting r->ir

Complex dynamics in planar two-electron quantum dots

International Nuclear Information System (INIS)

Schroeter, Sebastian Josef Arthur

2013-01-01

Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two-electron quantum dots an

Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x = Ax2α + Bx2

Directory of Open Access Journals (Sweden)

N. Al Sdran

2016-06-01

Full Text Available The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x = Ax2α + Bx2, (A>0, B<0, with (α = 2 for quadratic, (α =3 for sextic and (α =4 for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x by a piecewise-linear potential v(x, while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.

Scattering of Neutrons by an Anharmonic Crystal

Energy Technology Data Exchange (ETDEWEB)

Hoegberg, T; Bohlin, L; Ebbsjoe, I

1967-04-15

Numerical calculations have been performed for the anharmonic effects in neutron scattering. The phonon frequency widths and shifts have been calculated as a function of neutron frequency at different wave numbers and temperatures for a potential with central symmetry and for a face-centered cubic lattice.

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

OpenAIRE

Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J.

2013-01-01

A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at finite temperatures. The low-energy portion of the Born-Oppenheimer energy surface is mapped and used to calculate the total vibrational energy including anharmonic effects, electron-phonon coupling, and the vibrational contribution to the stress tensor. W...

E x circle epsilon Jahn-Teller anharmonic coupling for an octahedral system

CERN Document Server

Avram, N M; Kibler, M R

2001-01-01

The coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian are derived.

Geometrical aspects of quantum spaces

International Nuclear Information System (INIS)

Ho, P.M.

1996-01-01

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

Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

Science.gov (United States)

Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

Crystal anharmonicity in Li(H,D) and Na(H,D) systems

International Nuclear Information System (INIS)

Islam, A.K.M.A.; Haque, E.; Azad, A.S.

1993-05-01

The reliability of our recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third order elastic constants, fourth order elastic constants, Grueneisen parameters, and the pressure derivatives of second order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the available experimental results and other theoretical estimates shows the validity and reliability of the derived potential in the study of crystal anharmonicities also. (author). 43 refs, 2 figs, 4 tabs

Neutron scattering by anharmonic crystals and the effect of sublattice displacements

International Nuclear Information System (INIS)

Viswanathan, K.S.; Phillip, Jacob

1979-01-01

A theory has been described for the scattering of neutrons by anharmonic crystals, for which terms of the type Vsup(3) (k 1 j 1 ;-k 1 j 1 ;aj) which contribute to the sublattice displacements are not neglected. It is shown that the sublattice displacements will modify the phase factor arising from the scattering by any atom in the unit cell, and the Debye-Waller factor also gets altered both by the sublattice displacements as well as by higher order terms arising from anharmonicity. (author)

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.

Cylindrical Penning traps with dynamic orthogonalized anharmonicity compensation for precision experiments

International Nuclear Information System (INIS)

Fei Xiang; Snow, W.M.

1999-01-01

Harmonic potentials can be produced in cylindrical ion traps by means of dynamic orthogonalized anharmonicity compensation with use of two (or multiple) sets of compensation electrodes. One special example is for traps with multiple identical electrodes which are not only easy to construct and allow access to the center region of the trap for particle loading and releasing, laser beams, and microwaves, but also flexible in forming harmonic potential wells in many locations. The nested trap configuration and the side-by-side trap configuration are readily available in this special scheme. Analytical solutions for cylindrical traps with multiple sets of compensation potentials are presented. This work will be useful for studies involving Penning trap diagnostics, atomic and molecular interactions (including the production of antihydrogen atoms), accurate mass measurements of exotic particles, and precision measurements of the spin precession frequencies of trapped particles

Cylindrical Penning traps with dynamic orthogonalized anharmonicity compensation for precision experiments

CERN Document Server

Fei Xiang

1999-01-01

Harmonic potentials can be produced in cylindrical ion traps by means of dynamic orthogonalized anharmonicity compensation with use of two (or multiple) sets of compensation electrodes. One special example is for traps with multiple identical electrodes which are not only easy to construct and allow access to the center region of the trap for particle loading and releasing, laser beams, and microwaves, but also flexible in forming harmonic potential wells in many locations. The nested trap configuration and the side-by-side trap configuration are readily available in this special scheme. Analytical solutions for cylindrical traps with multiple sets of compensation potentials are presented. This work will be useful for studies involving Penning trap diagnostics, atomic and molecular interactions (including the production of antihydrogen atoms), accurate mass measurements of exotic particles, and precision measurements of the spin precession frequencies of trapped particles.

Anharmonic phonons and the isotope effect in superconductivity

International Nuclear Information System (INIS)

Crespi, V.H.; Cohen, M.L.; Penn, D.R.

1991-01-01

Anharmonic interionic potentials are examined in an Einstein model to study the unusual isotope-effect exponents for the high-T c oxides. The mass dependences of the electron-phonon coupling constant λ and the average phonon frequency √ left-angle ω 2 right-angle are computed from weighted sums over the oscillator levels. The isotope-effect exponent is depressed below 1/2 by either a double-well potential or a potential with positive quadratic and quartic parts. Numerical solutions of Schroedinger's equation for double-well potentials produce λ's in the range 1.5--4 for a material with a vanishing isotope-effect parameter α. However, low phonon frequencies limit T c to roughly 15 K. A negative quartic perturbation to a harmonic well can increase α above 1/2. In the extreme-strong-coupling limit, α is 1/2, regardless of anharmonicity

Proof of Nishida's Conjecture on Anharmonic Lattices

Science.gov (United States)

Rink, Bob

2006-02-01

We prove Nishida's 1971 conjecture stating that almost all low-energetic motions of the anharmonic Fermi-Pasta-Ulam lattice with fixed endpoints are quasi-periodic. The proof is based on the formal computations of Nishida, the KAM theorem, discrete symmetry considerations and an algebraic trick that considerably simplifies earlier results.

Spherical anharmonic oscillator in self-similar approximation

International Nuclear Information System (INIS)

Yukalova, E.P.; Yukalov, V.I.

1992-01-01

The method of self-similar approximation is applied here for calculating the eigenvalues of the three-dimensional spherical anharmonic oscillator. The advantage of this method is in its simplicity and high accuracy. The comparison with other known analytical methods proves that this method is more simple and accurate. 25 refs

Anharmonic phonons and magnons in BiFeO3

Energy Technology Data Exchange (ETDEWEB)

Delaire, Olivier A [ORNL; Ma, Jie [ORNL; Stone, Matthew B [ORNL; Huq, Ashfia [ORNL; Gout, Delphine J [ORNL; Brown, Craig [National Institute of Standards and Technology (NIST); Wang, Kefeng [Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing; Ren, Zhifeng [Boston College, Chestnut Hill

2012-01-01

The phonon density of states (DOS) and magnetic excitation spectrum of polycrystalline BiFeO3 were measured for temperatures 200 < T < 750K , using inelastic neutron scattering (INS). Our results indicate that the magnetic spectrum of BiFeO3 closely resembles that of similar Fe perovskites, such as LaFeO3, despite the cycloid modulation in BiFeO3. We do not find any evidence for a spin gap. A strong T-dependence of the phonon DOS was found, with a marked broadening of the whole spectrum, providing evidence of strong anharmonicity. This anharmonicity is corroborated by large amplitude motions of Bi and O ions observed with neutron diffraction. These results highlight the importance of spin-phonon coupling in this material.

Vibrational spectroscopy of the G...C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

Czech Academy of Sciences Publication Activity Database

Brauer, B.; Gerber, R. B.; Kabeláč, Martin; Hobza, Pavel; Bakker, J. M.; Abo-Riziq, A.; Vries de, M. S.

2005-01-01

Roč. 109, - (2005), s. 6974-6984 ISSN 1089-5639 Grant - others:NSF(US) CHE-0244341 Institutional research plan: CEZ:AV0Z40550506 Keywords : nucleic acids bases * vibrational spectrum * frequencies anharmonicity Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.898, year: 2005

Anharmonic thermal vibrations of be metal found in the MEM nuclear density map

International Nuclear Information System (INIS)

Takata, Masaki; Sakata, Makoto; Larsen, F.K.; Kumazawa, Shintaro; Iversen, B.B.

1993-01-01

A direct observation of the thermal vibrations of Be metal was performed by the Maximum Entropy Method (MEM) using neutron single crystal data. In the previous study, the existence of the small but significant cubic anharmonicity of Be has been found by the conventional least squares refinement of the observed structure factors [Larsen, Lehmann and Merisalo (1980) Acta Cryst. A36, 159-163]. In the present study, the same data were used for the MEM analysis which are comprised of 48 reflections up to sinθ/λ = 1.41A -1 in order to obtain the high resolution nuclear density of Be without using any thermal vibrational model. It was directly visible in the MEM map that not only the cubic terms but also quartic anharmonicities exist in the thermal vibrations of Be nuclei. In order to evaluate thermal parameters of Be including anharmonic terms quantitatively, the least squares refinement of the effective one-particle potential (OPP) parameters up to quartic term was carried out by using the MEM nuclear densities around atomic sites as the data set to be fitted. It was found that the present treatment has a great advantage to decide the most appropriate model of OPP by visually comparing the model with MEM density map. As a result of the least squares refinement, the anharmonic thermal parameters are obtained as α 33 = -0.340(5)[eV/A 3 ], α 40 = 0, β 20 = 9.89(1)[eV/A 4 ] and γ 00 = 0. No other anharmonic term was significant. (author)

First-principles study of anharmonic phonon effects in tetrahedral semiconductors via an external electric field

Energy Technology Data Exchange (ETDEWEB)

Dabiri, Zohreh, E-mail: z.dabiri@stu.yazd.ac.ir [Physics Department, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of); Kazempour, Ali [Department of Physics, Payame Noor University, P.O. BOX 119395-3697, Tehran (Iran, Islamic Republic of); Nano Structured Coatings Institute of Yazd Payame Noor University, P.O. Code 89431-74559, Yazd (Iran, Islamic Republic of); Sadeghzadeh, Mohammad Ali [Physics Department, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)

2016-11-15

The strength of phonon anharmonicity is investigated in the framework of the Density Functional Perturbation Theory via an applied constant electric field. In contrast to routine approaches, we have employed the electric field as an effective probe to quest after the quasi-harmonic and anharmonic effects. Two typical tetrahedral semiconductors (diamond and silicon) have been selected to test the efficiency of this approach. In this scheme the applied field is responsible for establishing the perturbation and also inducing the anharmonicity in systems. The induced polarization is a result of changing the electronic density while ions are located at their ground state coordinates or at a specified strain. Employing this method, physical quantities of the semiconductors are calculated in presence of the electron–phonon interaction directly and, phonon–phonon interaction, indirectly. The present approach, which is in good agreement with previous theoretical and experimental studies, can be introduced as a benchmark to simply investigate the anharmonicity and pertinent consequences in materials.

Exploiting Non-Markovianity for Quantum Control.

Science.gov (United States)

Reich, Daniel M; Katz, Nadav; Koch, Christiane P

2015-07-22

Quantum technology, exploiting entanglement and the wave nature of matter, relies on the ability to accurately control quantum systems. Quantum control is often compromised by the interaction of the system with its environment since this causes loss of amplitude and phase. However, when the dynamics of the open quantum system is non-Markovian, amplitude and phase flow not only from the system into the environment but also back. Interaction with the environment is then not necessarily detrimental. We show that the back-flow of amplitude and phase can be exploited to carry out quantum control tasks that could not be realized if the system was isolated. The control is facilitated by a few strongly coupled, sufficiently isolated environmental modes. Our paradigmatic example considers a weakly anharmonic ladder with resonant amplitude control only, restricting realizable operations to SO(N). The coupling to the environment, when harnessed with optimization techniques, allows for full SU(N) controllability.

Optimized Perturbation Theory for Wave Functions of Quantum Systems

International Nuclear Information System (INIS)

Hatsuda, T.; Tanaka, T.; Kunihiro, T.

1997-01-01

The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave functions. This leads to a condition similar to that obtained from the principle of minimal sensitivity. Applications of the method to the quantum anharmonic oscillator and the double well potential show that uniformly valid wave functions with correct asymptotic behavior are obtained in the first-order optimized perturbation even for strong couplings. copyright 1997 The American Physical Society

Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x) = Ax{sup 2α} + Bx{sup 2}

Energy Technology Data Exchange (ETDEWEB)

Al Sdran, N. [King Khalid University, Faculty of Science, Physics Department P.O. Box 9004 Abha (Saudi Arabia); Najran University, Faculty of Sciences and Arts, Najran (Saudi Arabia); Maiz, F., E-mail: fethimaiz@gmail.com [King Khalid University, Faculty of Science, Physics Department P.O. Box 9004 Abha (Saudi Arabia); Thermal Process Laboratory Research and Technologies Centre of Energy, BP 95, 2050 Hammam-lif (Tunisia)

2016-06-15

The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x) = Ax{sup 2α} + Bx{sup 2}, (A>0, B<0), with (α = 2) for quadratic, (α =3) for sextic and (α =4) for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x) by a piecewise-linear potential v(x), while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.

Application of Hybrid Quantum Tabu Search with Support Vector Regression (SVR for Load Forecasting

Directory of Open Access Journals (Sweden)

Cheng-Wen Lee

2016-10-01

Full Text Available Hybridizing chaotic evolutionary algorithms with support vector regression (SVR to improve forecasting accuracy is a hot topic in electricity load forecasting. Trapping at local optima and premature convergence are critical shortcomings of the tabu search (TS algorithm. This paper investigates potential improvements of the TS algorithm by applying quantum computing mechanics to enhance the search information sharing mechanism (tabu memory to improve the forecasting accuracy. This article presents an SVR-based load forecasting model that integrates quantum behaviors and the TS algorithm with the support vector regression model (namely SVRQTS to obtain a more satisfactory forecasting accuracy. Numerical examples demonstrate that the proposed model outperforms the alternatives.

Quantum Tunneling in Breather Nano-colliders

OpenAIRE

Dubinko, V. I.

2015-01-01

In many crystals with sufficient anharmonicity, a special kind of lattice vibrations, namely, discrete breathers (DBs) can be excited either thermally or by external triggering, in which the amplitude of atomic oscillations greatly exceeds that of harmonic oscillations (phonons). Coherency and persistence of large atomic oscillations in DBs may have drastic effect on quantum tunneling due to correlation effects discovered by Schrodinger and Robertson in 1930. These effects have been applied r...

Time evolution of gibbs states for an anharmonic lattice

Energy Technology Data Exchange (ETDEWEB)

Marchioro, C; Pellegrinotti, A; Suhov, Y [Camerino Univ. (Italy). Istituto di Matematica; Pulvirenti, M [L' Aquila Univ. (Italy). Istituto di Matematica; Rome Univ. (Italy). Istituto di Matematica)

1979-01-01

In this paper we study the time evolution of a regular class of states of an infinite classical system of anharmonic oscillators. The conditional probabilities are investigated and an explicit form for these is given.

Instantons and Borel resummability for the perturbed supersymmetric anharmonic oscillator

International Nuclear Information System (INIS)

Verbaarschot, J.J.M.; West, P.

1991-01-01

In this paper we give an analytical derivation of the large-order behavior of the perturbation series for both the ground state and the excited states of the supersymmetric anharmonic oscillator and of the anharmonic oscillator obtained from the supersymmetric case by varying the strength of the fermion coupling. The results which are obtained with the help of instanton calculus coincide with those obtained numerically in previous work. The large-order perturbation series of the ground state vanishes in the supersymmetric case, whereas away from the supersymmetric point the perturbation series diverges factorially. The perturbation series of the excited states diverges factorially both at the supersymmetric point and away from this point

Complex dynamics in planar two-electron quantum dots

Energy Technology Data Exchange (ETDEWEB)

Schroeter, Sebastian Josef Arthur

2013-06-25

Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

Energy Technology Data Exchange (ETDEWEB)

Jasper, Ahren W. [Chemical Sciences and Engineering; Gruey, Zackery B. [Chemical Sciences and Engineering; Harding, Lawrence B. [Chemical Sciences and Engineering; Georgievskii, Yuri [Chemical Sciences and Engineering; Klippenstein, Stephen J. [Chemical Sciences and Engineering; Wagner, Albert F. [Chemical Sciences and Engineering

2018-02-03

Monte Carlo phase space integration (MCPSI) is used to compute full dimensional and fully anharmonic, but classical, rovibrational partition functions for 22 small- and medium-sized molecules and radicals. Several of the species considered here feature multiple minima and low-frequency nonlocal motions, and efficiently sampling these systems is facilitated using curvilinear (stretch, bend, and torsion) coordinates. The curvilinear coordinate MCPSI method is demonstrated to be applicable to the treatment of fluxional species with complex rovibrational structures and as many as 21 fully coupled rovibrational degrees of freedom. Trends in the computed anharmonicity corrections are discussed. For many systems, rovibrational anharmonicities at elevated temperatures are shown to vary consistently with the number of degrees of freedom and with temperature once rovibrational coupling and torsional anharmonicity are accounted for. Larger corrections are found for systems with complex vibrational structures, such as systems with multiple large-amplitude modes and/or multiple minima.

Phonon anharmonicity and Gruneisen parameters of alpha-plutonium

International Nuclear Information System (INIS)

Filanovich, A.N.; Povzner, A.A.

2015-01-01

A self-consistent thermodynamic model of alpha-phase of plutonium is constructed. The calculations of thermal and elastic properties of α-Pu, carried out within this model, demonstrate that anomalously strong temperature dependence of the bulk modulus and unusually high value of the coefficient of thermal expansion of α-Pu are caused by its strong lattice anharmonicity. The isothermal and isobaric Gruneisen parameters of α-Pu and δ-Pu Pu_0_._9_6Ga_0_._0_4 are calculated. It is shown that wide spread of the values of Gruneisen parameter of α-Pu, obtained previously from different experimental data, is explained by the dependence of Gruneisen parameter of α-Pu on temperature. - Highlights: • A self-consistent thermodynamic model of alpha-plutonium is developed. • Thermal and elastic properties of alpha-plutonium are calculated. • The reason of spread in the values of Gruneisen parameter of alpha-Pu is established. • Different types of phonon anharmonicity in alpha-Pu and delta-Pu are revealed.

Time evolution of gibbs states for an anharmonic lattice

International Nuclear Information System (INIS)

Marchioro, C.; Pellegrinotti, A.; Suhov, Y.; Pulvirenti, M.; Rome Univ.

1979-01-01

In this paper we study the time evolution of a regular class of states of an infinite classical system of anharmonic oscillators. The conditional probabilities are investigated and an explicit form for these is given. (orig.) [de

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

Science.gov (United States)

Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

2007-06-14

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third

Variational random phase approximation for the anharmonic oscillator

International Nuclear Information System (INIS)

Dukelsky, J.; Schuck, P.

1990-04-01

The recently derived Variational Random Phase Approximation is examined using the anharmonic oscillator model. Special attention is paid to the ground state RPA wave function and the convergence of the proposed truncation scheme to obtain the diagonal density matrix. Comparison with the standard Coupled Cluster method is made

First-principles theory of anharmonicity and the inverse isotope effect in superconducting palladium-hydride compounds.

Science.gov (United States)

Errea, Ion; Calandra, Matteo; Mauri, Francesco

2013-10-25

Palladium hydrides display the largest isotope effect anomaly known in the literature. Replacement of hydrogen with the heavier isotopes leads to higher superconducting temperatures, a behavior inconsistent with harmonic theory. Solving the self-consistent harmonic approximation by a stochastic approach, we obtain the anharmonic free energy, the thermal expansion, and the superconducting properties fully ab initio. We find that the phonon spectra are strongly renormalized by anharmonicity far beyond the perturbative regime. Superconductivity is phonon mediated, but the harmonic approximation largely overestimates the superconducting critical temperatures. We explain the inverse isotope effect, obtaining a -0.38 value for the isotope coefficient in good agreement with experiments, hydrogen anharmonicity being mainly responsible for the isotope anomaly.

Anharmonic behavior and structural phase transition in Yb2O3

Directory of Open Access Journals (Sweden)

Sugandha Dogra Pandey

2013-12-01

Full Text Available The investigation of structural phase transition and anharmonic behavior of Yb2O3 has been carried out by high-pressure and temperature dependent Raman scattering studies respectively. In situ Raman studies under high pressure were carried out in a diamond anvil cell at room temperature which indicate a structural transition from cubic to hexagonal phase at and above 20.6 GPa. In the decompression cycle, Yb2O3 retained its high pressure phase. We have observed a Stark line in the Raman spectra at 337.5 cm−1 which arises from the electronic transition between 2F5/2 and 2F7/2 multiplates of Yb3+ (4f13 levels. These were followed by temperature dependent Raman studies in the range of 80–440 K, which show an unusual mode hardening with increasing temperature. The hardening of the most dominant mode (Tg + Ag was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice. Using the mode Grüneisen parameter obtained from high pressure Raman measurements; we have calculated total anharmonicity of the Tg + Ag mode from the temperature dependent Raman data.

Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study

Directory of Open Access Journals (Sweden)

Andrea Alparone

2013-01-01

Full Text Available IR and Raman spectra of selenophene and of its perdeuterated isotopomer have been obtained in gas phase through density-functional theory (DFT computations. Vibrational wavenumbers have been calculated using harmonic and anharmonic second-order perturbation theory (PT2 procedures with the B3LYP method and the 6-311 basis set. Anharmonic overtones have been determined by means of the PT2 method. The introduction of anharmonic terms decreases the harmonic wavenumbers, giving a significantly better agreement with the experimental data. The most significant anharmonic effects occur for the C–H and C–D stretching modes, the observed H/D isotopic wavenumber redshifts being satisfactorily reproduced by the PT2 computations within 6–20 cm−1 (1–3%. In the spectral region between 500 cm−1 and 1500 cm−1, the IR spectra are dominated by the out-of-plane C–H (C–D bending transition, whereas the Raman spectra are mainly characterized by a strong peak mainly attributed to the C=C + C–C bonds stretching vibration with the contribution of the in-plane C–H (C–D bending deformation. The current results confirm that the PT2 approach combined with the B3LYP/6-311 level of calculation is a satisfactory choice for predicting vibrational spectra of cyclic molecules.

Finite-element time evolution operator for the anharmonic oscillator

Science.gov (United States)

Milton, Kimball A.

1995-01-01

The finite-element approach to lattice field theory is both highly accurate (relative errors approximately 1/N(exp 2), where N is the number of lattice points) and exactly unitary (in the sense that canonical commutation relations are exactly preserved at the lattice sites). In this talk I construct matrix elements for dynamical variables and for the time evolution operator for the anharmonic oscillator, for which the continuum Hamiltonian is H = p(exp 2)/2 + lambda q(exp 4)/4. Construction of such matrix elements does not require solving the implicit equations of motion. Low order approximations turn out to be extremely accurate. For example, the matrix element of the time evolution operator in the harmonic oscillator ground state gives a results for the anharmonic oscillator ground state energy accurate to better than 1 percent, while a two-state approximation reduces the error to less than 0.1 percent.

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

Science.gov (United States)

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

Harmonic and Anharmonic Behaviour of a Simple Oscillator

Science.gov (United States)

O'Shea, Michael J.

2009-01-01

We consider a simple oscillator that exhibits harmonic and anharmonic regimes and analyse its behaviour over the complete range of possible amplitudes. The oscillator consists of a mass "m" fixed at the midpoint of a horizontal rope. For zero initial rope tension and small amplitude the period of oscillation, tau, varies as tau is approximately…

Novel interpolative perturbation theory for quantum anharmonic oscillators in one and three dimensions and the ground state of a lattice model of the phi4 field theory

International Nuclear Information System (INIS)

Ginsburg, C.A.

1977-01-01

A new method for approximating the eigenfunctions and eigenvalues of anharmonic oscillators. An attempt was made to develop an analytic method which provides simple formulae for all values of the parameters as the W.K.B. approximation and perturbation theory do for certain limiting case, and which has the convergence properties associated with the computer methods. The procedure is based upon combining knowledge of the asymptotic behavior of the wave function for large and small values of the coordinate(s) to obtain approximations valid for all values of coordinate(s) and all strengths of the anharmonicity. A systematic procedure for improving these approximations is developed. Finally the groundstate of a lattice model of the phi 4 field theory which consists of an infinite number of coupled anharmonic oscillators. A first order calculation yields a covariant expression for the groundstate eigenvalue with the physical mass, m, given by a characteristic polynomial which involves the bare mass, μ, the lattice spacing, l, and the coupling constant, lambda. For l > 0, μ can be adjusted (a mass renormalization) 0 < m < infinity. As l → 0 lambda (l) (a charge renormalization) is adjusted so that lambda/sup 1/3//l → eta, a constant, as l → 0. Then eta can be chosen so that m can take any experimental value

Anharmonic solution of Schrödinger time-independent equation

Indian Academy of Sciences (India)

243–261. Anharmonic solution of Schrödinger time-independent equation. MOHAMMED ASHRAFUL ISLAM1,2,∗ and JAMAL NAZRUL ISLAM1. 1Research Centre for Mathematical and Physical Sciences, University of Chittagong, Chittagong,. Bangladesh. 2Department of Mathematics, University of Chittagong, Chittagong, ...

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

Science.gov (United States)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

Science.gov (United States)

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Anharmonic phonons and second-order phase-transitions by the stochastic self-consistent harmonic approximation

Science.gov (United States)

Mauri, Francesco

Anharmonic effects can generally be treated within perturbation theory. Such an approach breaks down when the harmonic solution is dynamically unstable or when the anharmonic corrections of the phonon energies are larger than the harmonic frequencies themselves. This situation occurs near lattice-related second-order phase-transitions such as charge-density-wave (CDW) or ferroelectric instabilities or in H-containing materials, where the large zero-point motion of the protons results in a violation of the harmonic approximation. Interestingly, even in these cases, phonons can be observed, measured, and used to model transport properties. In order to treat such cases, we developed a stochastic implementation of the self-consistent harmonic approximation valid to treat anharmonicity in the nonperturbative regime and to obtain, from first-principles, the structural, thermodynamic and vibrational properties of strongly anharmonic systems. I will present applications to the ferroelectric transitions in SnTe, to the CWD transitions in NbS2 and NbSe2 (in bulk and monolayer) and to the hydrogen-bond symmetrization transition in the superconducting hydrogen sulfide system, that exhibits the highest Tc reported for any superconductor so far. In all cases we are able to predict the transition temperature (pressure) and the evolution of phonons with temperature (pressure). This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore1.

Internal molecular dynamics of LaI3. I. Potential energy function of vibrational modes in harmonic and anharmonic approximations

International Nuclear Information System (INIS)

Giricheva, N.I.; Girichev, G.V.; Smorodin, S.V.

2007-01-01

Scanning of potential energy surface in the LaI 3 molecule along normal coordinates are realized using the B3LYP/SDD,SDD method. The most anharmonicity is shown to have a potential function of non-planar oscillation ν 2 (A 2 ''). Effect of anharmonicity on the value of mean-square oscillation amplitudes and oscillation spectrum of the molecule is established. It is noted that the account of anharmonicity of potential functions leads to decreasing mean-square oscillation amplitudes [ru

Quantum Effect in a Diode Included Nonlinear Inductance-Capacitance Mesoscopic Circuit

International Nuclear Information System (INIS)

Yan Zhanyuan; Zhang Xiaohong; Ma Jinying

2009-01-01

The mesoscopic nonlinear inductance-capacitance circuit is a typical anharmonic oscillator, due to diodes included in the circuit. In this paper, using the advanced quantum theory of mesoscopic circuits, which based on the fundamental fact that the electric charge takes discrete value, the diode included mesoscopic circuit is firstly studied. Schroedinger equation of the system is a four-order difference equation in p-circumflex representation. Using the extended perturbative method, the detail energy spectrum and wave functions are obtained and verified, as an application of the results, the current quantum fluctuation in the ground state is calculated. Diode is a basis component in a circuit, its quantization would popularize the quantum theory of mesoscopic circuits. The methods to solve the high order difference equation are helpful to the application of mesoscopic quantum theory.

An investigation of some quantum systems using modified quantization rule form

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, P.O. Box 9004, Abha 61413 (Saudi Arabia)

2014-09-15

We propose a new simple quantization rule form: J{sub n}=nπ+δ(n), for exactly solvable and nonsolvable quantum systems. Here, J{sub n} is the momentum integral between two turning points, n the principal quantum number, and δ(n) is a function of potential parameters and n. This new quantization rule form is a generalization of the conventional one, already developed for exactly solvable quantum systems. We found that δ(n) is a constant independent of n for exactly solvable quantum systems. We carry out the expression of δ(n) for V-shape potential, and show that it takes this form δ(n)=(π/2)+(1/a+bn+cn{sup 2}) for anharmonic oscillators potential V(x)=αx{sup p}+βx{sup 2}.

Phonon density of states and anharmonicity of UO2

Science.gov (United States)

Pang, Judy W. L.; Chernatynskiy, Aleksandr; Larson, Bennett C.; Buyers, William J. L.; Abernathy, Douglas L.; McClellan, Kenneth J.; Phillpot, Simon R.

2014-03-01

Phonon density of states (PDOS) measurements have been performed on polycrystalline UO2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of anharmonicity on the vibrational spectra and to benchmark ab initio PDOS simulations performed on this strongly correlated Mott insulator. Time-of-flight PDOS measurements include anharmonic linewidth broadening, inherently, and the factor of ˜7 enhancement of the oxygen spectrum relative to the uranium component by the increased neutron sensitivity to the oxygen-dominated optical phonon modes. The first-principles simulations of quasiharmonic PDOS spectra were neutron weighted and anharmonicity was introduced in an approximate way by convolution with wave-vector-weighted averages over our previously measured phonon linewidths for UO2, which are provided in numerical form. Comparisons between the PDOS measurements and the simulations show reasonable agreement overall, but they also reveal important areas of disagreement for both high and low temperatures. The discrepancies stem largely from a ˜10 meV compression in the overall bandwidth (energy range) of the oxygen-dominated optical phonons in the simulations. A similar linewidth-convoluted comparison performed with the PDOS spectrum of Dolling et al. obtained by shell-model fitting to their historical phonon dispersion measurements shows excellent agreement with the time-of-flight PDOS measurements reported here. In contrast, we show by comparisons of spectra in linewidth-convoluted form that recent first-principles simulations for UO2 fail to account for the PDOS spectrum determined from the measurements of Dolling et al. These results demonstrate PDOS measurements to be stringent tests for ab inito simulations of phonon physics in UO2 and they indicate further the need for advances in theory to address the lattice dynamics of UO2.

Highly Nonclassical Quantum States and Environment Induced Decoherence

Science.gov (United States)

Foldi, Peter

2004-06-01

In this thesis concrete quantum systems are investigated in the framework of the environment induced decoherence. The focus is on the dynamics of highly nonclassical quantum states, the Wigner function of which are negative over some regions of their domains. One of the chosen physical systems is a diatomic molecule, where the potential energy of the nuclei is an anharmonic function of their distance. A system of two-level atoms, which can be important from the viewpoint of quantum information technology, is also investigated. A method is described that is valid in both systems and can determine the characteristic time of the decoherence in a dynamical way. The direction of the decoherence and its relation to energy dissipation is also studied. Finally, a scheme is proposed that can prepare decoherence-free states using the experimental techniques presently available.

Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether

Energy Technology Data Exchange (ETDEWEB)

Boda, Łukasz, E-mail: lboda@chemia.uj.edu.pl; Boczar, Marek; Gług, Maciej; Wójcik, Marek J. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków (Poland)

2015-11-28

Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl–H and Cl–D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl–H and Cl–D stretching bands were performed and the results were compared with experimental spectra.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira, E-mail: mkhalil@chem.washington.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectra of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.

The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting

Science.gov (United States)

Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier; Perrodin, Didier; Bourret-Courchesne, Edith; Singh, David J.; Lindsay, Lucas

2017-09-01

Strongly anharmonic phonon properties of CuCl are investigated with inelastic neutron-scattering measurements and first-principles simulations. An unusual quasiparticle spectral peak emerges in the phonon density of states with increasing temperature, in both simulations and measurements, emanating from exceptionally strong coupling between conventional phonon modes. Associated with this strong anharmonicity, the lattice thermal conductivity of CuCl is extremely low and exhibits anomalous, nonmonotonic pressure dependence. We show how this behavior arises from the structure of the phonon dispersions augmenting the phase space available for anharmonic three-phonon scattering processes, and contrast this mechanism with common arguments based on negative Grüneisen parameters. These results demonstrate the importance of considering intrinsic phonon-dispersion structure toward understanding scattering processes and designing new ultralow thermal conductivity materials.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Raman scattering study of the anharmonic effects in CeO2-y nanocrystals

Science.gov (United States)

Popović, Z. V.; Dohčević-Mitrović, Z.; Cros, A.; Cantarero, A.

2007-12-01

We have studied the temperature dependence of the F2g Raman mode phonon frequency and broadening in CeO2-y nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO2 powders than in the bulk counterpart.

Raman scattering study of the anharmonic effects in CeO2-y nanocrystals

International Nuclear Information System (INIS)

Popovic, Z V; Dohcevic-Mitrovic, Z; Cros, A; Cantarero, A

2007-01-01

We have studied the temperature dependence of the F 2g Raman mode phonon frequency and broadening in CeO 2-y nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO 2 powders than in the bulk counterpart

Quantum dot loaded immunomicelles for tumor imaging

Directory of Open Access Journals (Sweden)

Levchenko Tatyana

2010-10-01

Full Text Available Abstract Background Optical imaging is a promising method for the detection of tumors in animals, with speed and minimal invasiveness. We have previously developed a lipid coated quantum dot system that doubles the fluorescence of PEG-grafted quantum dots at half the dose. Here, we describe a tumor-targeted near infrared imaging agent composed of cancer-specific monoclonal anti-nucleosome antibody 2C5, coupled to quantum dot (QD-containing polymeric micelles, prepared from a polyethylene glycol/phosphatidylethanolamine (PEG-PE conjugate. Its production is simple and involves no special equipment. Its imaging potential is great since the fluorescence intensity in the tumor is twofold that of non-targeted QD-loaded PEG-PE micelles at one hour after injection. Methods Para-nitrophenol-containing (5% PEG-PE quantum dot micelles were produced by the thin layer method. Following hydration, 2C5 antibody was attached to the PEG-PE micelles and the QD-micelles were purified using dialysis. 4T1 breast tumors were inoculated subcutaneously in the flank of the animals. A lung pseudometastatic B16F10 melanoma model was developed using tail vein injection. The contrast agents were injected via the tail vein and mice were depilated, anesthetized and imaged on a Kodak Image Station. Images were taken at one, two, and four hours and analyzed using a methodology that produces normalized signal-to-noise data. This allowed for the comparison between different subjects and time points. For the pseudometastatic model, lungs were removed and imaged ex vivo at one and twenty four hours. Results The contrast agent signal intensity at the tumor was double that of the passively targeted QD-micelles with equally fast and sharply contrasted images. With the side views of the animals only tumor is visible, while in the dorsal view internal organs including liver and kidney are visible. Ex vivo results demonstrated that the agent detects melanoma nodes in a lung

Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters.

Science.gov (United States)

Georgescu, Ionuţ; Mandelshtam, Vladimir A

2012-10-14

The theory of self-consistent phonons (SCP) was originally developed to address the anharmonic effects in condensed matter systems. The method seeks a harmonic, temperature-dependent Hamiltonian that provides the "best fit" for the physical Hamiltonian, the "best fit" being defined as the one that optimizes the Helmholtz free energy at a fixed temperature. The present developments provide a scalable O(N) unified framework that accounts for anharmonic effects in a many-body system, when it is probed by either thermal (ℏ → 0) or quantum fluctuations (T → 0). In these important limits, the solution of the nonlinear SCP equations can be reached in a manner that requires only the multiplication of 3N × 3N matrices, with no need of diagonalization. For short range potentials, such as Lennard-Jones, the Hessian, and other related matrices are highly sparse, so that the scaling of the matrix multiplications can be reduced from O(N(3)) to ~O(N). We investigate the role of quantum effects by continuously varying the de-Boer quantum delocalization parameter Λ and report the N-Λ (T = 0), and also the classical N-T (Λ = 0) phase diagrams for sizes up to N ~ 10(4). Our results demonstrate that the harmonic approximation becomes inadequate already for such weakly quantum systems as neon clusters, or for classical systems much below the melting temperatures.

Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulationss

KAUST Repository

Carignano, Marcelo André s; Aravindh, S. Assa; Roqan, Iman S.; Even, Jacky; Katan, Claudine

2017-01-01

cations as the temperature is decreased from 450 K. The reverse transformation from tetragonal to cubic is also monitored through the large distribution of the octahedral tilting angles accompanied by an increase in the anharmonicity of the iodine atoms

Mellin-Barnes regularization, Borel summation and the Bender-Wu asymptotics for the anharmonic oscillator

International Nuclear Information System (INIS)

Kowalenko, V.; Rawlinson, A.A.

1998-01-01

We introduce the numerical technique of Mellin-Barnes regularization, which can be used to evaluate both convergent and divergent series. The technique is shown to be numerically equivalent to the corresponding results obtained by Borel summation. Both techniques are then applied to the Bender-Wu formula, which represents an asymptotic expansion for the energy levels of the anharmonic oscillator. We find that this formula is unable to give accurate values for the ground state energy, particularly when the coupling is greater than 0.1. As a consequence, the inability of the Bender-Wu formula to yield exact values for the energy level of the anharmonic oscillator cannot be attributed to its asymptotic nature. (authors)

Generalized theory of spin fluctuations in itinerant electron magnets: Crucial role of spin anharmonicity

International Nuclear Information System (INIS)

Solontsov, A.

2015-01-01

The paper critically overviews the recent developments of the theory of spatially dispersive spin fluctuations (SF) in itinerant electron magnetism with particular emphasis on spin-fluctuation coupling or spin anharmonicity. It is argued that the conventional self-consistent renormalized (SCR) theory of spin fluctuations is usually used aside of the range of its applicability actually defined by the constraint of weak spin anharmonicity based on the random phase approximation (RPA) arguments. An essential step in understanding SF in itinerant magnets beyond RPA-like arguments was made recently within the soft-mode theory of SF accounting for strong spin anharmonicity caused by zero-point SF. In the present paper we generalize it to apply for a wider range of temperatures and regimes of SF and show it to lead to qualitatively new results caused by zero-point effects. - Highlights: • We review the spin-fluctuation theory of itinerant electron magnets with account of zero-point effects. • We generalize the existing theory to account for different regimes of spin fluctuations. • We show that zero-point spin fluctuations play a crucial role in both low- and high-temperature properties of metallic magnets. • We argue that a new scheme of calculation of ground state properties of magnets is needed including zero-point effects

Internal oscillation frequencies and anharmonic effects for the double sine-Gordon kink

DEFF Research Database (Denmark)

Salerno, M.; Samuelsen, Mogens Rugholm

1989-01-01

A simple derivation of the small oscillation frequency around 4π-kink solutions of the double sine-Gordon equation is presented. Small corrections to these frequencies due to anharmonic effects are also numerically and analytically investigated. The analysis is based on energetic considerations...

Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

Science.gov (United States)

Savchenko, Ievgeniia; Gu, Bing; Heine, Thomas; Jakowski, Jacek; Garashchuk, Sophya

2017-02-01

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2 and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most 'quantum'. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+ and Cu+2 with H2/D2/HD shows that the PES anharmonicity changes the ZPE by up to 9%.

A New Quasi-Exactly Solvable Problem and Its Connection with an Anharmonic Oscillator

International Nuclear Information System (INIS)

Yang Dabao; Zhang Fulin; Chen Jingling

2010-01-01

The two-dimensional hydrogen with a linear potential in a magnetic field is solved by two different methods. Furthermore the connection between the model and an anharmonic oscillator is investigated by methods of KS transformation. (general)

The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

Science.gov (United States)

Bende, Attila; Muntean, Cristina M

2014-03-01

The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

Raman scattering study of the anharmonic effects in CeO{sub 2-y} nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Popovic, Z V [Center for Solid State Physics and New Materials, Institute of Physics, Pregrevica 118, 11080 Belgrade (Serbia); Dohcevic-Mitrovic, Z [Center for Solid State Physics and New Materials, Institute of Physics, Pregrevica 118, 11080 Belgrade (Serbia); Cros, A [Materials Science Institute, University of Valencia, P O Box 22085, E-46071, Valencia (Spain); Cantarero, A [Materials Science Institute, University of Valencia, P O Box 22085, E-46071, Valencia (Spain)

2007-12-12

We have studied the temperature dependence of the F{sub 2g} Raman mode phonon frequency and broadening in CeO{sub 2-y} nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO{sub 2} powders than in the bulk counterpart.

Anharmonic potential in the oscillator representation

International Nuclear Information System (INIS)

Dineykhan, M.; Efimov, G.V.

1994-01-01

In the non relativistic and relativized Schroedinger equation the Wick ordering method called the oscillator representation is proposed to calculate the energy spectrum for a wide class of potentials allowing the existence of a bound state. The oscillator representation method gives a unique regular way to describe and calculate the energy levels of ground as well as orbital and radial excitation states for a wide class of potentials. The results of the zeroth approximation oscillator representation are in good agreement with the exact values for the anharmonic potentials. The oscillator representation method was applied to the relativized Schroedinger equation too. The perturbation series converges fairly fast, i.e., the highest perturbation corrections over the interaction Hamiltonian are small enough. 29 refs.; 4 tabs. (author)

Applications of the Chaotic Quantum Genetic Algorithm with Support Vector Regression in Load Forecasting

Directory of Open Access Journals (Sweden)

Cheng-Wen Lee

2017-11-01

Full Text Available Accurate electricity forecasting is still the critical issue in many energy management fields. The applications of hybrid novel algorithms with support vector regression (SVR models to overcome the premature convergence problem and improve forecasting accuracy levels also deserve to be widely explored. This paper applies chaotic function and quantum computing concepts to address the embedded drawbacks including crossover and mutation operations of genetic algorithms. Then, this paper proposes a novel electricity load forecasting model by hybridizing chaotic function and quantum computing with GA in an SVR model (named SVRCQGA to achieve more satisfactory forecasting accuracy levels. Experimental examples demonstrate that the proposed SVRCQGA model is superior to other competitive models.

Anharmonicity and hydrogen bonding in electrooptic sucrose crystal

Science.gov (United States)

Szostak, M. M.; Giermańska, J.

1990-03-01

The polarized absorption spectra of the sucrose crystal in the 5300 - 7300 cm -1 region have been measured. The assignments of all the eight OH stretching overtones are proposed and their mechanical anharmonicities are estimated. The discrepancies from the oriented gas model (OGM) in the observed relative band intensities, especially of the -CH vibrations, are assumed to be connected with vibronic couplings enhanced by the helical arrangement of molecules joined by hydrogen bondings. It seems that this kind of interactions might be important for the second harmonic generation (SHG) by the sucrose crystal.

Jacobian elliptic wave solutions in an anharmonic molecular crystal model

International Nuclear Information System (INIS)

Teh, C.G.R.; Lee, B.S.; Koo, W.K.

1997-07-01

Explicit Jacobian elliptic wave solutions are found in the anharmonic molecular crystal model for both the continuum limit and discrete modes. This class of wave solutions include the famous pulse-like and kink-like solitary modes. We would also like to report on the existence of some highly discrete staggered solitary wave modes not found in the continuum limit. (author). 9 refs, 1 fig

Equivalence of classical spins and Hartree-Fock-Bogoliubov approximation of the Fermionic Anharmonic Oscillator

International Nuclear Information System (INIS)

Thomaz, M.T.; Toledo Piza, A.F.R. de

1994-01-01

We show that the Hartree-Fock-Bogoliubov (alias Gaussian) approximation of the initial condition problem of the Fermionic Anharmonic Oscillator i equivalent to a bosonic Hamiltonian system of two classical spin. (author)

Multidimensional supersymmetric quantum mechanics: spurious states for the tensor sector two Hamiltonian.

Science.gov (United States)

Chou, Chia-Chun; Kouri, Donald J

2013-04-25

We show that there exist spurious states for the sector two tensor Hamiltonian in multidimensional supersymmetric quantum mechanics. For one-dimensional supersymmetric quantum mechanics on an infinite domain, the sector one and two Hamiltonians have identical spectra with the exception of the ground state of the sector one. For tensorial multidimensional supersymmetric quantum mechanics, there exist normalizable spurious states for the sector two Hamiltonian with energy equal to the ground state energy of the sector one. These spurious states are annihilated by the adjoint charge operator, and hence, they do not correspond to physical states for the original Hamiltonian. The Hermitian property of the sector two Hamiltonian implies the orthogonality between spurious and physical states. In addition, we develop a method for construction of a specific form of the spurious states for any quantum system and also generate several spurious states for a two-dimensional anharmonic oscillator system and for the hydrogen atom.

Rotational states of Bose gases with attractive interactions in anharmonic traps

International Nuclear Information System (INIS)

Lundh, Emil; Collin, Anssi; Suominen, Kalle-Antti

2004-01-01

A rotated and harmonically trapped Bose gas with attractive interactions is expected to either remain stationary or escape from the trap. Here we report that, on the contrary, in an anharmonic trapping potential the Bose gas with attractive interactions responds to external rotation very differently, namely, through center-of-mass motion or by formation of vortices

Effect of anharmonicity and Debye-Waller factor on the superconductivity of PdHsub(x) and PdDsub(x)

International Nuclear Information System (INIS)

Griessen, R.; Groot, D.G. de

1983-01-01

On the basis of existing superconducting tunnelling, neutron scattering, electrical resistivity and Raman scattering data and new thermal expansion, elastic moduli and point-contact spectroscopy data it is concluded that the anharmonicity of the proton (deuteron)-palladium potential is such that Msub(H)#betta#sub(H) 2 /(Msub(D)#betta#sub(D) 2 ) = 1.12 +- 0.05 Msub(H(D)) is the mass and #betta#sub(H(D)) the frequency of the vibration of hydrogen (deuterium). This anharmonicity is approximately 2 times too weak to reproduce the observed inverse isotope effect in the superconducting transition temperature of concentrated PdHsub(x) and PdDsub(x) alloys. Within a pseudopotential formalism it is shown that the Debye-Waller factor arising from the large zero-point amplitude of the interstitial hydrogen (deuterium) leads to a contribution to the inverse isotope effect in Tsub(c) which is as large as that of anharmonicity alone. (Auth.)

Anharmonic correlated Debye model high-order expanded interatomic effective potential and Debye-Waller factors of bcc crystals

Energy Technology Data Exchange (ETDEWEB)

Van Hung, Nguyen, E-mail: hungnv@vnu.edu.vn [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Hue, Trinh Thi [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Khoa, Ha Dang [School of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi (Viet Nam); Vuong, Dinh Quoc [Quang Ninh Education & Training Department, Nguyen Van Cu, Ha Long, Quang Ninh (Viet Nam)

2016-12-15

High-order expanded interatomic effective potential and Debye-Waller factors (DWFs) for local vibrational amplitudes in X-ray absorption fine structure (XAFS) of bcc crystals have been studied based on the anharmonic correlated Debye model. DWFs are presented in terms of cumulant expansion up to the fourth order and the many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contribution approach used in the derivations of the anharmonic effective potential and XAFS cumulants where Morse potential is assumed to describe the single-pair atomic interaction. Analytical expressions for the dispersion relation, correlated Debye frequency and temperature and four first temperature-dependent XAFS cumulants have been derived based on the many-body perturbation approach. Thermodynamic properties and anharmonic effects in XAFS of bcc crystals described by the obtained cumulants have been in detail discussed. The advantage and efficiency of the present theory are illustrated by good agreement of the numerical results for Mo, Fe and W with experiment.

Quantum KAM technique and Yang endash Mills quantum mechanics

International Nuclear Information System (INIS)

Halperin, I.

1995-01-01

We study a quantum analogue of the iterative perturbation theory by Kolmogorov used in the proof of the Kolmogorov endash Arnold endash Moser (KAM) theorem. The method is based on sequent canonical transformations with a open-quote open-quote running close-quote close-quote coupling constant λ, λ 2 , λ 4 , etc. The proposed scheme, as its classical predecessor, is open-quote open-quote superconvergent close-quote close-quote in the sense that after the nth step, a theory is solved to the accuracy of order λ 2n-1 . It is shown that the Kolmogorov technique corresponds to an infinite resummation of the usual perturbative series. The corresponding expansion is convergent for the quantum anharmonic oscillator due to the fact that it turns out to be identical to the Pade series. The method is easily generalizable to many-dimensional cases. The Kolmogorov technique is further applied to a non-perturbative treatment of Yang endash Mills quantum mechanics. A controllable expansion for the wave function near the origin is constructed. For large fields, we build an asymptotic adiabatic expansion in inverse powers of the field. This asymptotic solution contains arbitrary constants which are not fixed by the boundary conditions at infinity. To find them, we approximately match the two expansions in an intermediate region. We also discuss some analogies between this problem and the method of QCD sum rules. Copyright copyright 1995 Academic Press, Inc

Control and Measurement of an Xmon with the Quantum Socket

Science.gov (United States)

McConkey, T. G.; Bejanin, J. H.; Earnest, C. T.; McRae, C. R. H.; Rinehart, J. R.; Weides, M.; Mariantoni, M.

The implementation of superconducting quantum processors is rapidly reaching scalability limitations. Extensible electronics and wiring solutions for superconducting quantum bits (qubits) are among the most imminent issues to be tackled. The necessity to substitute planar electrical interconnects (e.g., wire bonds) with three-dimensional wires is emerging as a fundamental pillar towards scalability. In a previous work, we have shown that three-dimensional wires housed in a suitable package, named the quantum socket, can be utilized to measure high-quality superconducting resonators. In this work, we set out to test the quantum socket with actual superconducting qubits to verify its suitability as a wiring solution in the development of an extensible quantum computing architecture. To this end, we have designed and fabricated a series of Xmon qubits. The qubits range in frequency from about 6 to 7 GHz with anharmonicity of 200 MHz and can be tuned by means of Z pulses. Controlling tunable Xmons will allow us to verify whether the three-dimensional wires contact resistance is low enough for qubit operation. Qubit T1 and T2 times and single qubit gate fidelities are compared against current standards in the field.

A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei

International Nuclear Information System (INIS)

Volpe, M.C.

1997-01-01

Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for 208 Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author)

Quantum nature of protons in water probed by scanning tunneling microscopy and spectroscopy

Science.gov (United States)

Guo, Jing; Lü, Jing-Tao; Feng, Yexin; Chen, Ji; Peng, Jinbo; Lin, Zeren; Meng, Xiangzhi; Wang, Zhichang; Li, Xin-Zheng; Wang, En-Ge; Jiang, Ying; Jing-Tao Lü Team; Xin-Zheng Li Team

The complexity of hydrogen-bonding interaction largely arises from the quantum nature of light hydrogen nuclei, which has remained elusive for decades. Here we report the direct assessment of nuclear quantum effects on the strength of a single hydrogen bond formed at a water-salt interface, using tip-enhanced inelastic electron tunneling spectroscopy (IETS) based on a low-temperature scanning tunneling microscope (STM). The IETS signals are resonantly enhanced by gating the frontier orbitals of water via a chlorine-terminated STM tip, such that the hydrogen-bonding strength can be determined with unprecedentedly high accuracy from the redshift in the O-H stretching frequency of water. Isotopic substitution experiments combined with quantum simulations reveal that the anharmonic quantum fluctuations of hydrogen nuclei weaken the weak hydrogen bonds and strengthen the relatively strong ones. However, this trend can be completely reversed when the hydrogen bond is strongly coupled to the polar atomic sites of the surface.

First-Order 0-π Quantum Phase Transition in the Kondo Regime of a Superconducting Carbon-Nanotube Quantum Dot

Directory of Open Access Journals (Sweden)

Romain Maurand

2012-02-01

Full Text Available We study a carbon-nanotube quantum dot embedded in a superconducting-quantum-interference-device loop in order to investigate the competition of strong electron correlations with a proximity effect. Depending on whether local pairing or local magnetism prevails, a superconducting quantum dot will exhibit a positive or a negative supercurrent, referred to as a 0 or π Josephson junction, respectively. In the regime of a strong Coulomb blockade, the 0-to-π transition is typically controlled by a change in the discrete charge state of the dot, from even to odd. In contrast, at a larger tunneling amplitude, the Kondo effect develops for an odd-charge (magnetic dot in the normal state, and quenches magnetism. In this situation, we find that a first-order 0-to-π quantum phase transition can be triggered at a fixed valence when superconductivity is brought in, due to the competition of the superconducting gap and the Kondo temperature. The superconducting-quantum-interference-device geometry together with the tunability of our device allows the exploration of the associated phase diagram predicted by recent theories. We also report on the observation of anharmonic behavior of the current-phase relation in the transition regime, which we associate with the two accessible superconducting states. Our results finally demonstrate that the spin-singlet nature of the Kondo state helps to enhance the stability of the 0 phase far from the mixed-valence regime in odd-charge superconducting quantum dots.

Anharmonicities of coupled β and γ vibrations discussed in a simple model

International Nuclear Information System (INIS)

Piepenbring, R.; Silvestre-Brac, B.; Szymanski, Z.

1984-01-01

The multiphonon method based on β and γ phonons is tested in a simple model allowing an exact solution for a many body fermion system where pairing and quadrupole forces are acting. The properties exhibiting the anharmonicities of the lowest-lying vibrational states of positive parity are nicely reproduced by this method. (orig.)

Anharmonicities of coupled β and γ vibrations discussed in a simple model

International Nuclear Information System (INIS)

Piepenbring, R.; Silvestre-Brac, B.; Szymanski, Z.

1983-11-01

The multiphonon method based on β and γ phonons is tested in a simple model allowing an exact solution for a many body fermion system where pairing and quadrupole forces are acting. The properties exhibiting the anharmonicities of the lowest-lying vibrational states of positive parity are nicely reproduced by this method

Computer Program for Inelastic Neutron Scattering by an Anharmonic Crystal

International Nuclear Information System (INIS)

Bohlin, L.; Ebbsjoe, I.; Hoegberg, T.

1969-02-01

A description is given of the program SAW (Shift and Width), which calculates the energy-dependent shift and width of the intensity peaks obtained for thermal neutrons scattered inelastically by an anharmonic crystal. The program has been coded in FORTRAN IV and may be applied to every solid with a monatomic face-centered cubic lattice where the intermolecular interactions can be described by a centro-symmetrical potential. Interactions beyond third neighbours are neglected

Computer Program for Inelastic Neutron Scattering by an Anharmonic Crystal

Energy Technology Data Exchange (ETDEWEB)

Bohlin, L; Ebbsjoe, I; Hoegberg, T

1969-02-15

A description is given of the program SAW (Shift and Width), which calculates the energy-dependent shift and width of the intensity peaks obtained for thermal neutrons scattered inelastically by an anharmonic crystal. The program has been coded in FORTRAN IV and may be applied to every solid with a monatomic face-centered cubic lattice where the intermolecular interactions can be described by a centro-symmetrical potential. Interactions beyond third neighbours are neglected.

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.

Quantum computation: algorithms and implementation in quantum dot devices

Science.gov (United States)

Gamble, John King

In this thesis, we explore several aspects of both the software and hardware of quantum computation. First, we examine the computational power of multi-particle quantum random walks in terms of distinguishing mathematical graphs. We study both interacting and non-interacting multi-particle walks on strongly regular graphs, proving some limitations on distinguishing powers and presenting extensive numerical evidence indicative of interactions providing more distinguishing power. We then study the recently proposed adiabatic quantum algorithm for Google PageRank, and show that it exhibits power-law scaling for realistic WWW-like graphs. Turning to hardware, we next analyze the thermal physics of two nearby 2D electron gas (2DEG), and show that an analogue of the Coulomb drag effect exists for heat transfer. In some distance and temperature, this heat transfer is more significant than phonon dissipation channels. After that, we study the dephasing of two-electron states in a single silicon quantum dot. Specifically, we consider dephasing due to the electron-phonon coupling and charge noise, separately treating orbital and valley excitations. In an ideal system, dephasing due to charge noise is strongly suppressed due to a vanishing dipole moment. However, introduction of disorder or anharmonicity leads to large effective dipole moments, and hence possibly strong dephasing. Building on this work, we next consider more realistic systems, including structural disorder systems. We present experiment and theory, which demonstrate energy levels that vary with quantum dot translation, implying a structurally disordered system. Finally, we turn to the issues of valley mixing and valley-orbit hybridization, which occurs due to atomic-scale disorder at quantum well interfaces. We develop a new theoretical approach to study these effects, which we name the disorder-expansion technique. We demonstrate that this method successfully reproduces atomistic tight-binding techniques

Influence of anharmonic effects on the structural-mechanical and thermophysical properties of filled polymer systems

International Nuclear Information System (INIS)

Bordyuk, N.A.; Nikitchuk, V.I.; Voloshin, O.M.

1995-01-01

The force constants of anharmonicity, the total energy, and the force of interaction between structural elements of PVC systems are determined from the values of the quasielastic constants of filled polymer systems

Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes.

Science.gov (United States)

Šebek, Jiří; Pele, Liat; Potma, Eric O; Gerber, R Benny

2011-07-28

First-principles anharmonic vibrational calculations are carried out for the Raman spectrum of the C-H stretching bands in dodecane, and for the C-D bands in the deuterated molecule. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with liquid-state experiments, after smoothing the isolated-molecule sharp-line computed spectra. Very good agreement between the computed and experimental results is found for the two systems. The combined theoretical and experimental results provide insights into the spectrum, elucidating the roles of symmetric and asymmetric CH(3) and CH(2) hydrogenic stretches. This is expected to be very useful for the interpretation of spectra of long-chain hydrocarbons. The results show that anharmonic effects on the spectrum are large. On the other hand, vibrational degeneracy effects seem to be rather modest at the resolution of the experiments. The degeneracy effects may have more pronounced manifestations in higher-resolution experiments. The results show that first-principles anharmonic vibrational calculations for hydrocarbons are feasible, in good agreement with experiment, opening the way for applications to many similar systems. The results may be useful for the analysis of CARS imaging of lipids, for which dodecane is a representative molecule. It is suggested that first-principles vibrational calculations may be useful also for CARS imaging of other systems. This journal is © the Owner Societies 2011

Quantum break-time of de Sitter

Energy Technology Data Exchange (ETDEWEB)

Dvali, Gia; Gómez, César; Zell, Sebastian, E-mail: georgi.dvali@physik.uni-muenchen.de, E-mail: cesar.gomez@uam.es, E-mail: sebastian.zell@campus.lmu.de [Arnold Sommerfeld Center, Ludwig-Maximilians-Universität, Theresienstraße 37, 80333 München (Germany)

2017-06-01

The quantum break-time of a system is the time-scale after which its true quantum evolution departs from the classical mean field evolution. For capturing it, a quantum resolution of the classical background—e.g., in terms of a coherent state—is required. In this paper, we first consider a simple scalar model with anharmonic oscillations and derive its quantum break-time. Next, following [1], we apply these ideas to de Sitter space. We formulate a simple model of a spin-2 field, which for some time reproduces the de Sitter metric and simultaneously allows for its well-defined representation as quantum coherent state of gravitons. The mean occupation number N of background gravitons turns out to be equal to the de Sitter horizon area in Planck units, while their frequency is given by the de Sitter Hubble parameter. In the semi-classical limit, we show that the model reproduces all the known properties of de Sitter, such as the redshift of probe particles and thermal Gibbons-Hawking radiation, all in the language of quantum S -matrix scatterings and decays of coherent state gravitons. Most importantly, this framework allows to capture the 1/ N -effects to which the usual semi-classical treatment is blind. They violate the de Sitter symmetry and lead to a finite quantum break-time of the de Sitter state equal to the de Sitter radius times N . We also point out that the quantum-break time is inversely proportional to the number of particle species in the theory. Thus, the quantum break-time imposes the following consistency condition: older and species-richer universes must have smaller cosmological constants. For the maximal, phenomenologically acceptable number of species, the observed cosmological constant would saturate this bound if our Universe were 10{sup 100} years old in its entire classical history.

Quantum break-time of de Sitter

Science.gov (United States)

Dvali, Gia; Gómez, César; Zell, Sebastian

2017-06-01

The quantum break-time of a system is the time-scale after which its true quantum evolution departs from the classical mean field evolution. For capturing it, a quantum resolution of the classical background—e.g., in terms of a coherent state—is required. In this paper, we first consider a simple scalar model with anharmonic oscillations and derive its quantum break-time. Next, following [1], we apply these ideas to de Sitter space. We formulate a simple model of a spin-2 field, which for some time reproduces the de Sitter metric and simultaneously allows for its well-defined representation as quantum coherent state of gravitons. The mean occupation number N of background gravitons turns out to be equal to the de Sitter horizon area in Planck units, while their frequency is given by the de Sitter Hubble parameter. In the semi-classical limit, we show that the model reproduces all the known properties of de Sitter, such as the redshift of probe particles and thermal Gibbons-Hawking radiation, all in the language of quantum S-matrix scatterings and decays of coherent state gravitons. Most importantly, this framework allows to capture the 1/N-effects to which the usual semi-classical treatment is blind. They violate the de Sitter symmetry and lead to a finite quantum break-time of the de Sitter state equal to the de Sitter radius times N. We also point out that the quantum-break time is inversely proportional to the number of particle species in the theory. Thus, the quantum break-time imposes the following consistency condition: older and species-richer universes must have smaller cosmological constants. For the maximal, phenomenologically acceptable number of species, the observed cosmological constant would saturate this bound if our Universe were 10100 years old in its entire classical history.

Room-temperature luminescence decay of colloidal semiconductor quantum dots: Nonexponentiality revisited

Energy Technology Data Exchange (ETDEWEB)

Bodunov, Evgeny N. [Department of Physics, Petersburg State Transport University, St. Petersburg (Russian Federation); Danilov, Vladimir V. [Department of Physics, Petersburg State Transport University, St. Petersburg (Russian Federation); Vavilov State Optical Institute, St. Petersburg (Russian Federation); Panfutova, Anastasia S. [Vavilov State Optical Institute, St. Petersburg (Russian Federation); Simoes Gamboa, A.L. [Center of Information Optical Technologies, ITMO University, St. Petersburg (Russian Federation)

2016-04-15

While time-resolved luminescence spectroscopy is commonly used as a quantitative tool for the analysis of the dynamics of photoexcitation in colloidal semiconductor quantum dots, the interpretation of the virtually ubiquitous nonexponential decay profiles is frequently ambiguous, because the assumption of multiple discrete exponential components with distinct lifetimes for resolving the decays is often arbitrary. Here, an interpretation of the room-temperature luminescence decay of CdSe/ZnS semiconductor quantum dots in colloidal solutions is presented based on the Kohlrausch relaxation function. It is proposed that the decay can be understood by using the concept of Foerster resonance energy transfer (FRET) assuming that the role of acceptors of photoexcitation energy is played by high-frequency anharmonic molecular vibrations in the environment of the quantum dots. The term EVFRET (Electronic - Vibrational Foerster Resonance Energy Transfer) is introduced in order to unequivocally refer to this energy transfer process. (copyright 2016 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid.

Science.gov (United States)

Grabska, Justyna; Beć, Krzysztof B; Ishigaki, Mika; Wójcik, Marek J; Ozaki, Yukihiro

2017-10-05

Quantum chemical reproduction of entire NIR spectra is a new trend, enabled by contemporary advances in the anharmonic approaches. At the same time, recent increase of the importance of NIR spectroscopy of biological samples raises high demand for gaining deeper understanding of NIR spectra of biomolecules, i.e. fatty acids. In this work we investigate saturated and unsaturated medium-chain fatty acids, hexanoic acid and sorbic acid, in the near-infrared region. By employing fully anharmonic density functional theory (DFT) calculations we reproduce the experimental NIR spectra of these systems, including the highly specific spectral features corresponding to the dimerization of fatty acids. Broad range of concentration levels from 5·10 -4 M in CCl 4 to pure samples are investigated. The major role of cyclic dimers can be evidenced for the vast majority of these samples. A highly specific NIR feature of fatty acids, the elevation of spectral baseline around 6500-4000cm -1 , is being explained by the contributions of combination bands resulting from the vibrations of hydrogen-bonded OH groups in the cyclic dimers. Based on the high agreement between the calculated and experimental NIR spectra, a detailed NIR band assignments are proposed for hexanoic acid and sorbic acid. Subsequently, the correlations between the structure and NIR spectra are elucidated, emphasizing the regions in which clear and universal traces of specific bands corresponding to saturated and unsaturated alkyl chains can be established, thus demonstrating the wavenumber regions highly valuable for structural identifications. Copyright © 2017 Elsevier B.V. All rights reserved.

Analysis of the interplay of quantum phases and nonlinearity applied to dimers with anharmonic interactions

International Nuclear Information System (INIS)

Raghavan, S.

1997-06-01

We extend our analysis of the effects of the interplay of quantum phases and nonlinearity to address saturation effects in small quantum systems. We find that initial phases dramatically control the dependence of self-trapping on initial asymmetry of quasiparticle population and can compete or act with nonlinearity as well as saturation effects. We find that there is a minimum finite saturation value in order to obtain self-trapping that crucially depends on the initial quasiparticle phases and present a detailed phase-diagram in terms of the control parameters of the system: nonlinearity and saturation. (author). 14 refs, 3 figs

Scattering of acoustic waves from a surface in the presence of an anharmonic interface

DEFF Research Database (Denmark)

Kulak, A.; Lodziana, Zbigniew; Srokowski, T.

2002-01-01

Energy transfer coefficient (analogue of LDOS) and aperiodicity index are defined to characterise the nonlinear response and the surface resonances in a thin layer separated from the underlying bulk crystal by an anharmonic interface. Regions of periodic, aperiodic and intermittent motion of the ...

Numerical approaches to time evolution of complex quantum systems

International Nuclear Information System (INIS)

Fehske, Holger; Schleede, Jens; Schubert, Gerald; Wellein, Gerhard; Filinov, Vladimir S.; Bishop, Alan R.

2009-01-01

We examine several numerical techniques for the calculation of the dynamics of quantum systems. In particular, we single out an iterative method which is based on expanding the time evolution operator into a finite series of Chebyshev polynomials. The Chebyshev approach benefits from two advantages over the standard time-integration Crank-Nicholson scheme: speedup and efficiency. Potential competitors are semiclassical methods such as the Wigner-Moyal or quantum tomographic approaches. We outline the basic concepts of these techniques and benchmark their performance against the Chebyshev approach by monitoring the time evolution of a Gaussian wave packet in restricted one-dimensional (1D) geometries. Thereby the focus is on tunnelling processes and the motion in anharmonic potentials. Finally we apply the prominent Chebyshev technique to two highly non-trivial problems of current interest: (i) the injection of a particle in a disordered 2D graphene nanoribbon and (ii) the spatiotemporal evolution of polaron states in finite quantum systems. Here, depending on the disorder/electron-phonon coupling strength and the device dimensions, we observe transmission or localisation of the matter wave.

Two new types of solvability of the one-dimensional anharmonic oscillators

International Nuclear Information System (INIS)

Znojil, M.

1989-01-01

In the Schroedinger picture, we propose a new modification of the so-called Hill-determinant technique. It is shown to guarantee a proper matching of the two underlying power series Ψ(x) at x=0. In the Heisenberg picture, an evolution of the same one-dimensional polynomially anharmonic oscillator is considered. A modified Peano-Baker method is applied and shown to define the explicit solutions by recurrences. 11 refs

Effects of cosmic-string framework on the thermodynamical properties of anharmonic oscillator using the ordinary statistics and the q-deformed superstatistics approaches

Energy Technology Data Exchange (ETDEWEB)

Sobhani, Hadi; Hassanabadi, Hassan [Shahrood University of Technology, Faculty of Physics, Shahrood (Iran, Islamic Republic of); Chung, Won Sang [Gyeongsang National University, Department of Physics and Research Institute of Natural Science, College of Natural Science, Jinju (Korea, Republic of)

2018-02-15

In this article, we determine the thermodynamical properties of the anharmonic canonical ensemble within the cosmic-string framework. We use the ordinary statistics and the q-deformed superstatistics for this study. The q-deformed superstatistics is derived by modifying the probability density in the original superstatistics. The Schroedinger equation is rewritten in the cosmic-string framework. Next, the anharmonic oscillator is investigated in detail. The wave function and the energy spectrum of the considered system are derived using the bi-confluent Heun functions. In the next step, we first determine the thermodynamical properties for the canonical ensemble of the anharmonic oscillator in the cosmic-string framework using the ordinary statistics approach. Also, these quantities have been obtained in the q-deformed superstatistics. For vanishing deformation parameter, the ordinary results are obtained. (orig.)

Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulationss

KAUST Repository

Carignano, Marcelo Andrés

2017-09-05

We present a systematic study based on first principles molecular dynamics simulations of lead iodide perovskites with three different cations, including methylammonium (MA), formamidinium (FA) and cesium. Using the high temperature perovskite structure as a reference, we investigate the instabilities that develop as the material is cooled down to 370 K. All three perovskites display anharmonicity in the motion of the iodine atoms, with the stronger effect observed for the MAPbI$_3$ and CsPbI$_3$. At high temperature, this behavior can be traced back to the reduced effective size of the Cs$^+$ and MA$^+$ cations. MAPbI$_3$ undergoes a spontaneous phase transition within our simulation model driven by the dipolar interaction between neighboring MA cations as the temperature is decreased from 450 K. The reverse transformation from tetragonal to cubic is also monitored through the large distribution of the octahedral tilting angles accompanied by an increase in the anharmonicity of the iodine atoms motion. Both MA and FA hybrid perovskites show a strong coupling between the molecular orientations and the local lattice deformations, suggesting mixed order-disorder/displacive characters of the high temperature phase transitions.

Study of thermophysical and anharmonic properties of fluorite compounds

International Nuclear Information System (INIS)

Singh, R.K.; Pandey, N.K.

1983-01-01

An extensive study is made of thermophysical and anharmonic properties of fluorite compounds using an interionic potential, which consists of a long-range Coulomb and three-body interactions and the short-range overlap repulsion and van der Waals attraction. The agreement achieved between experimental and theoretical results on third-order elastic constants and pressure derivatives of second order elastic constants are generally better than those obtained by others. This potential succeeds in predicting various thermophysical properties, like compressibility and its pressure and temperature derivatives, thermal expansion and Grueneisen parameters of seven crystals of fluorite structure. (author)

Pressure measurements of TO-phonon anharmonicity in isotopic ZnS

Energy Technology Data Exchange (ETDEWEB)

Tallman, R.E.; Weinstein, B.A. [SUNY at Buffalo, Department of Physics, Buffalo, NY 14260 (United States); Ritter, T.M. [Dept. of Chemistry and Physics, UNC Pembroke, NC 28372 (United States); Cantarero, A. [Dept. of Physics and Institute of Materials Science, University of Valencia (Spain); Serrano, J.; Lauck, R.; Cardona, M. [Max-Planck-Institut fuer Festkoerperforschung, 70569 Stuttgart (Germany)

2004-03-01

We have measured the dependence on pressure of the line-widths of the TO and LO Raman phonons of {beta}-ZnS. In order to enhance the phenomena observed, and to eliminate possible effects of isotopic disorder, we have measured a nearly isotopically pure crystal, {sup 68}Zn{sup 32}S. The strongly structured pressure effects observed are interpreted on the basis of anharmonic decay and the corresponding two-phonon density of states. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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.

Anharmonicity of lattice vibrations induced by charged nickel additions in A sup 2 B sup 6 semiconductors

CERN Document Server

Sokolov, V I; Shirokov, E A; Kislov, A N

2002-01-01

Paper presents the results of investigations into lattice vibrations induced by nickel impurities charged negatively as to the lattice in ZnSe:Ni, ZnO:Ni, ZnS:Ni, CdS:Ni semiconductors. To investigate into vibrations one applies a sensitive technique of field exciton-oscillation spectroscopy. One observes experimentally oscillating reiterations of the impurity exciton head line including the intensive peaks of combined repetitions up to the 8-th order. The experimental results are discussed on the basis of the model estimations of oscillations of a lattice with a charged impurity centre, as well as, on the ground of calculations for oscillations of monoatomic chain with high anharmonicity. Charged impurity centres are shown to induce new oscillations of lattice - impurity anharmonic modes

Polaronic Nonmetal-Correlated Metal Crossover System β'-CuxV2O5 with Anharmonic Copper Oscillation and Thermoelectric Conversion Performance

Science.gov (United States)

Onoda, Masashige; Sato, Takuma

2017-12-01

The crystal structures and electronic properties of β'CuxV2O5 are explored through measurements of X-ray four-circle diffraction, electrical resistivity, thermoelectric power, thermal conductivity, magnetization, and electron paramagnetic resonance. For various compositions with 0.243 ≤ x ≤ 0.587, the crystal structures are redetermined through the anharmonic approach of the copper displacement factors, where the anharmonicity is reduced with increasing Cu concentration. The electron transport for x ≤ 0.45 is nonmetallic due to polaron hopping and the random potential of Cu ions, while for x = 0.60, a correlated Fermi-liquid state appears with a Wilson ratio of 1.3 and a Kadowaki-Woods ratio close to the universal value for heavy-fermion systems. At around x = 0.50, the polaronic bandwidth may broaden so that the Hubbard subbands caused by the electron correlation will overlap. The nonmetallic composition in the proximity of the nonmetal-metal crossover shows a dimensionless thermoelectric power factor of 10-2 at 300 K, partly due to the anharmonic copper oscillation.

The influence of anharmonic core vibrations in the X-ray bond charge analysis of A/sup N/B/sup 8-N/ compounds

International Nuclear Information System (INIS)

Pietsch, U.

1982-01-01

X-ray structure amplitudes of elemental and A 3 B 5 semiconductors can be described by means of spherical atomic form factors and an additional scattered particle at the position of the centre of the covalent bond between next neighbours named bond charge. For this analysis anharmonic core vibrations were neglegted. In this note the influence is estimated of anharmonic core vibrations on the total structure amplitudes of some zinc-blende compounds (GaAs, ZnSe, CuBr, InSb, and CuCl)

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Science.gov (United States)

Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

2018-03-01

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water

Vibrational spectra and thermal rectification in three-dimensional anharmonic lattices

International Nuclear Information System (INIS)

Lan Jinghua; Li Baowen

2007-01-01

We study thermal rectification in a three-dimensional model consisting of two segments of anharmonic lattices. One segment consists of layers of harmonic oscillator arrays coupled to a substrate potential, which is a three-dimensional Frenkel-Kontorova model, and the other segment is a three-dimensional Fermi-Pasta-Ulam model. We study the vibrational bands of the two lattices analytically and numerically, and find that, by choosing the system parameters properly, the rectification can be as high as a few thousands, which is high enough to be observed in experiment. Possible experiments in nanostructures are discussed

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.

Admissible perturbations and false instabilities in PT -symmetric quantum systems

Science.gov (United States)

Znojil, Miloslav

2018-03-01

One of the most characteristic mathematical features of the PT -symmetric quantum mechanics is the explicit Hamiltonian dependence of its physical Hilbert space of states H =H (H ) . Some of the most important physical consequences are discussed, with emphasis on the dynamical regime in which the system is close to phase transition. Consistent perturbation treatment of such a regime is proposed. An illustrative application of the innovated perturbation theory to a non-Hermitian but PT -symmetric user-friendly family of J -parametric "discrete anharmonic" quantum Hamiltonians H =H (λ ⃗) is provided. The models are shown to admit the standard probabilistic interpretation if and only if the parameters remain compatible with the reality of the spectrum, λ ⃗∈D(physical ) . In contradiction to conventional wisdom, the systems are then shown to be stable with respect to admissible perturbations, inside the domain D(physical ), even in the immediate vicinity of the phase-transition boundaries ∂ D(physical ) .

Effects of quantum statistics of phonons on the thermal conductivity of silicon and germanium nanoribbons

Science.gov (United States)

Kosevich, Yuriy A.; Savin, Alexander V.; Cantarero, Andrés

2013-01-01

We present molecular dynamics simulation of phonon thermal conductivity of semiconductor nanoribbons with an account for phonon quantum statistics. In our semiquantum molecular dynamics simulation, dynamics of the system is described with the use of classical Newtonian equations of motion where the effect of phonon quantum statistics is introduced through random Langevin-like forces with a specific power spectral density (color noise). The color noise describes interaction of the molecular system with the thermostat. The thermal transport of silicon and germanium nanoribbons with atomically smooth (perfect) and rough (porous) edges are studied. We show that the existence of rough (porous) edges and the quantum statistics of phonon change drastically the low-temperature thermal conductivity of the nanoribbon in comparison with that of the perfect nanoribbon with atomically smooth edges and classical phonon dynamics and statistics. The rough-edge phonon scattering and weak anharmonicity of the considered lattice produce a weakly pronounced maximum of thermal conductivity of the nanoribbon at low temperature.

Improved models of dense anharmonic lattices

Energy Technology Data Exchange (ETDEWEB)

Rosenau, P., E-mail: rosenau@post.tau.ac.il; Zilburg, A.

2017-01-15

We present two improved quasi-continuous models of dense, strictly anharmonic chains. The direct expansion which includes the leading effect due to lattice dispersion, results in a Boussinesq-type PDE with a compacton as its basic solitary mode. Without increasing its complexity we improve the model by including additional terms in the expanded interparticle potential with the resulting compacton having a milder singularity at its edges. A particular care is applied to the Hertz potential due to its non-analyticity. Since, however, the PDEs of both the basic and the improved model are ill posed, they are unsuitable for a study of chains dynamics. Using the bond length as a state variable we manipulate its dispersion and derive a well posed fourth order PDE. - Highlights: • An improved PDE model of a Newtonian lattice renders compacton solutions. • Compactons are classical solutions of the improved model and hence amenable to standard analysis. • An alternative well posed model enables to study head on interactions of lattices' solitary waves. • Well posed modeling of Hertz potential.

Anharmonic, dimensionality and size effects in phonon transport

Science.gov (United States)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Non-Gaussian wave packet dynamics in anharmonic potential: Cumulant expansion treatment

International Nuclear Information System (INIS)

Toutounji, Mohamad

2015-01-01

This manuscript utilizes cumulant expansion as an alternative algebraic approach to evaluating integrals and solving a system of nonlinear differential equations for probing anharmonic dynamics in condensed phase systems using Morse oscillator. These integrals and differential equations become harder to solve as the anharmonicity of the system goes beyond that of Morse oscillator description. This algebraic approach becomes critically important in case of Morse oscillator as it tends to exhibit divergent dynamics and numerical uncertainties at low temperatures. The autocorrelation function is calculated algebraically and compared to the exact one for they match perfectly. It is also compared to the approximate autocorrelation function using the differential equations technique reported in Toutounji (2014) for weak and strong electron–phonon coupling cases. It is found that the present cumulant method is more efficient, and easier to use, than the exact expression. Deviation between the approximate autocorrelation function and the exact autocorrelation function starts to arise as the electron–phonon coupling strength increases. The autocorrelation function obtained using cumulants identically matches the exact autocorrelation function, thereby surpassing the approach presented in Toutounji (2014). The advantage of the present methodology is its applicability to various types of electron–phonon coupling cases. Additionally, the herein approach only uses algebraic techniques, thereby avoiding both the divergence integral and solving a set of linear first- and second-order partial differential equations as was done in previous work. Model calculations are presented to demonstrate the accuracy of the herein work

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

Science.gov (United States)

Liu, Jian; Miller, William H

2011-03-14

We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

Large time asymptotics of solutions to the anharmonic oscillator model from nonlinear optics

OpenAIRE

Jochmann, Frank

2005-01-01

The anharmonic oscillator model describing the propagation of electromagnetic waves in an exterior domain containing a nonlinear dielectric medium is investigated. The system under consideration consists of a generally nonlinear second order differential equation for the dielectrical polarization coupled with Maxwell's equations for the electromagnetic field. Local decay of the electromagnetic field for t to infinity in the charge free case is shown for a large class of potentials. (This pape...

Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb2ZnCl4

International Nuclear Information System (INIS)

Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; Smaalen, Sander van

2011-01-01

The superspace maximum entropy method (MEM) density in combination with structure refinements has been used to uncover the modulation in incommensurate Rb 2 ZnCl 4 close to the lock-in transition. Modulated atomic displacement parameters (ADPs) and modulated anharmonic ADPs are found to form an intrinsic part of the modulation. Refined values for the displacement modulation function depend on the presence or absence of modulated ADPs in the model. A combination of structure refinements, analysis of the superspace MEM density and interpretation of difference-Fourier maps has been used to characterize the incommensurate modulation of rubidium tetrachlorozincate, Rb 2 ZnCl 4 , at a temperature of T = 196 K, close to the lock-in transition at T lock-in = 192 K. The modulation is found to consist of a combination of displacement modulation functions, modulated atomic displacement parameters (ADPs) and modulated third-order anharmonic ADPs. Up to fifth-order Fourier coefficients could be refined against diffraction data containing up to fifth-order satellite reflections. The center-of-charge of the atomic basins of the MEM density and the displacive modulation functions of the structure model provide equivalent descriptions of the displacive modulation. Modulations of the ADPs and anharmonic ADPs are visible in the MEM density, but extracting quantitative information about these modulations appears to be difficult. In the structure refinements the modulation parameters of the ADPs form a dependent set, and ad hoc restrictions had to be introduced in the refinements. It is suggested that modulated harmonic ADPs and modulated third-order anharmonic ADPs form an intrinsic part, however small, of incommensurately modulated structures in general. Refinements of alternate models with and without parameters for modulated ADPs lead to significant differences between the parameters of the displacement modulation in these two types of models, thus showing the modulation of ADPs to

On the efficient numerical solution of lattice systems with low-order couplings

International Nuclear Information System (INIS)

Ammon, A.; Genz, A.; Hartung, T.; Jansen, K.; Volmer, J.; Leoevey, H.

2015-10-01

We apply the Quasi Monte Carlo (QMC) and recursive numerical integration methods to evaluate the Euclidean, discretized time path-integral for the quantum mechanical anharmonic oscillator and a topological quantum mechanical rotor model. For the anharmonic oscillator both methods outperform standard Markov Chain Monte Carlo methods and show a significantly improved error scaling. For the quantum mechanical rotor we could, however, not find a successful way employing QMC. On the other hand, the recursive numerical integration method works extremely well for this model and shows an at least exponentially fast error scaling.

Quantum algebra Uqp(u2) and application to the rotational collective dynamics of the nuclei

International Nuclear Information System (INIS)

Barbier, R.

1995-01-01

This thesis concerns some aspects of new symmetries in Nuclear Physics. It comprises three parts. The first one is devoted to the study of the quantum algebra U qp (u 2 ). More precisely, we develop its Hopf algebraic structure and we study its co-product structure. The bases of the representation theory of U qp (u 2 ) are introduced. On one hand, we construct the finite-dimensional irreducible representations of U qp (u 2 ). On the other hand, we calculate the Clebsch-Gordan coefficients with the projection operator method. To complete our study, we construct some deformed boson mappings of the quantum algebras U qp (u 2 ), U q 2 (su 2 ) and U qp (u 1,1 ). The second part deals with the construction of a new phenomenological model of the non rigid rotator. This model is based on the quantum algebra U qp (u 2 ). The rotational energy and the E2 reduced transition probabilities are obtained. They depend on the two deformation parameters q and p of the quantum algebra. We show how the use of the two-parameter deformation of the algebra U qp (u 2 ) leads to a generalization of the U q (su 2 )-rotator model. We also introduce a new model of the anharmonic oscillator on the basis of the quantum algebra U qp (u 2 ). We show that the system of the U q (su 2 )-rotator and of the anharmonic oscillator can be coupled with the use of the deformation parameters of U qp (u 2 ). A ro-vibration energy formula and expansion 'a la' Dunham are obtained. The aim of the lest part is to apply our non rigid rotator model to the rotational collective dynamics of the superdeformed nuclei of the A∼130 - 150 and A∼190 mass regions and deformed nuclei of the actinide and rare earth series. We adjust the free parameters of our model and compare our results with those arising from four other models of the non rigid rotator. A comparative analysis is given in terms of transition energies. We calculate the dynamical moments of inertia with the fitted parameters. A comparison between the

Isotopic effects on phonon anharmonicity in layered van der Waals crystals: Isotopically pure hexagonal boron nitride

Science.gov (United States)

Cuscó, Ramon; Artús, Luis; Edgar, James H.; Liu, Song; Cassabois, Guillaume; Gil, Bernard

2018-04-01

Hexagonal boron nitride (h -BN) is a layered crystal that is attracting a great deal of attention as a promising material for nanophotonic applications. The strong optical anisotropy of this crystal is key to exploit polaritonic modes for manipulating light-matter interactions in 2D materials. h -BN has also great potential for solid-state neutron detection and neutron imaging devices, given the exceptionally high thermal neutron capture cross section of the boron-10 isotope. A good knowledge of phonons in layered crystals is essential for harnessing long-lived phonon-polariton modes for nanophotonic applications and may prove valuable for developing solid-state 10BN neutron detectors with improved device architectures and higher detection efficiencies. Although phonons in graphene and isoelectronic materials with a similar hexagonal layer structure have been studied, the effect of isotopic substitution on the phonons of such lamellar compounds has not been addressed yet. Here we present a Raman scattering study of the in-plane high-energy Raman active mode on isotopically enriched single-crystal h -BN. Phonon frequency and lifetime are measured in the 80-600-K temperature range for 10B-enriched, 11B-enriched, and natural composition high quality crystals. Their temperature dependence is explained in the light of perturbation theory calculations of the phonon self-energy. The effects of crystal anisotropy, isotopic disorder, and anharmonic phonon-decay channels are investigated in detail. The isotopic-induced changes in the phonon density of states are shown to enhance three-phonon anharmonic decay channels in 10B-enriched crystals, opening the possibility of isotope tuning of the anharmonic phonon decay processes.

Remark on the solution of the Schroedinger equation for anharmonic oscillators via the Feynman path integral

International Nuclear Information System (INIS)

Rezende, J.

1983-01-01

We give a simple proof of Feynman's formula for the Green's function of the n-dimensional harmonic oscillator valid for every time t with Im t<=0. As a consequence the Schroedinger equation for the anharmonic oscillator is integrated and expressed by the Feynman path integral on Hilbert space. (orig.)

Anharmonic 1D actuator model including electrostatic and Casimir forces with fractional damping perturbed by an external force

Science.gov (United States)

Mansoori Kermani, Maryam; Dehestani, Maryam

2018-06-01

We modeled a one-dimensional actuator including the Casimir and electrostatic forces perturbed by an external force with fractional damping. The movable electrode was assumed to oscillate by an anharmonic elastic force originated from Murrell-Mottram or Lippincott potential. The nonlinear equations have been solved via the Adomian decomposition method. The behavior of the displacement of the electrode from equilibrium position, its velocity and acceleration were described versus time. Also, the changes of the displacement have been investigated according to the frequency of the external force and the voltage of the electrostatic force. The convergence of the Adomian method and the effect of the orders of expansion on the displacement versus time, frequency, and voltage were discussed. The pull-in parameter was obtained and compared with the other models in the literature. This parameter was described versus the equilibrium position and anharmonicity constant.

Anharmonic 1D actuator model including electrostatic and Casimir forces with fractional damping perturbed by an external force

Science.gov (United States)

Mansoori Kermani, Maryam; Dehestani, Maryam

2018-03-01

We modeled a one-dimensional actuator including the Casimir and electrostatic forces perturbed by an external force with fractional damping. The movable electrode was assumed to oscillate by an anharmonic elastic force originated from Murrell-Mottram or Lippincott potential. The nonlinear equations have been solved via the Adomian decomposition method. The behavior of the displacement of the electrode from equilibrium position, its velocity and acceleration were described versus time. Also, the changes of the displacement have been investigated according to the frequency of the external force and the voltage of the electrostatic force. The convergence of the Adomian method and the effect of the orders of expansion on the displacement versus time, frequency, and voltage were discussed. The pull-in parameter was obtained and compared with the other models in the literature. This parameter was described versus the equilibrium position and anharmonicity constant.

Singlet and triplet polaron relaxation in doubly charged self-assembled quantum dots

International Nuclear Information System (INIS)

Grange, T; Zibik, E A; Ferreira, R; Bastard, G; Carpenter, B A; Phillips, P J; Stehr, D; Winnerl, S; Helm, M; Steer, M J; Hopkinson, M; Cockburn, J W; Skolnick, M S; Wilson, L R

2007-01-01

Polaron relaxation in self-assembled InAs/GaAs quantum dot samples containing 2 electrons per dot is studied using far-infrared, time-resolved pump-probe measurements for transitions between the s-like ground and p-like first excited conduction band states. Spin-flip transitions between singlet and triplet states are observed experimentally in the decay of the absorption bleaching, which shows a clear biexponential dependence. The initial fast decay (∼30 ps) is associated with the singlet polaron decay, while the decay component with the longer time constant (∼5 ns) corresponds to the excited state triplet lifetime. The results are explained by considering the intrinsic Dresselhaus spin-orbit interaction, which induces spin-flip transitions by acoustic phonon emission or phonon anharmonicity. We have calculated the spin-flip decay times, and good agreement is obtained between the experiment and the simulation of the pump-probe signal. Our results demonstrate the importance of spin-mixing effects for intraband energy relaxation in InAs/GaAs quantum dots

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

Czech Academy of Sciences Publication Activity Database

Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

2007-01-01

Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

Science.gov (United States)

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

2016-03-02

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

Squeezing and other non-classical features in k-photon anharmonic oscillator in binomial and negative binomial states of the field

International Nuclear Information System (INIS)

Joshi, A.; Lawande, S.V.

1990-01-01

A systematic study of squeezing obtained from k-photon anharmonic oscillator (with interaction hamiltonian of the form (a † ) k , k ≥ 2) interacting with light whose statistics can be varied from sub-Poissonian to poissonian via binomial state of field and super-Poissonian to poissonian via negative binomial state of field is presented. The authors predict that for all values of k there is a tendency increase in squeezing with increased sub-Poissonian character of the field while the reverse is true with super-Poissonian field. They also present non-classical behavior of the first order coherence function explicitly for k = 2 case (i.e., for two-photon anharmonic oscillator model used for a Kerr-like medium) with variation in the statistics of the input light

Terahertz generation via laser coupling to anharmonic carbon nanotube array

Science.gov (United States)

Sharma, Soni; Vijay, A.

2018-02-01

A scheme of terahertz radiation generation employing a matrix of anharmonic carbon nanotubes (CNTs) embedded in silica is proposed. The matrix is irradiated by two collinear laser beams that induce large excursions on CNT electrons and exert a nonlinear force at the beat frequency ω = ω1-ω2. The force derives a nonlinear current producing THz radiation. The THz field is resonantly enhanced at the plasmon resource, ω = ω p ( 1 + β ) / √{ 2 } , where ωp is the plasma frequency and β is a characteristic parameter. Collisions are a limiting factor, suppressing the plasmon resonance. For typical values of plasma parameters, we obtain power conversion efficiency of the order of 10-6.

Resilience of the quantum Rabi model in circuit QED

International Nuclear Information System (INIS)

Manucharyan, Vladimir E; Baksic, Alexandre; Ciuti, Cristiano

2017-01-01

In circuit quantum electrodynamics (circuit QED), an artificial ‘circuit atom’ can couple to a quantized microwave radiation much stronger than its real atomic counterpart. The celebrated quantum Rabi model describes the simplest interaction of a two-level system with a single-mode boson field. When the coupling is large enough, the bare multilevel structure of a realistic circuit atom cannot be ignored even if the circuit is strongly anharmonic. We explored this situation theoretically for flux (fluxonium) and charge (Cooper pair box) type multi-level circuits tuned to their respective flux/charge degeneracy points. We identified which spectral features of the quantum Rabi model survive and which are renormalized for large coupling. Despite significant renormalization of the low-energy spectrum in the fluxonium case, the key quantum Rabi feature—nearly-degenerate vacuum consisting of an atomic state entangled with a multi-photon field—appears in both types of circuits when the coupling is sufficiently large. Like in the quantum Rabi model, for very large couplings the entanglement spectrum is dominated by only two, nearly equal eigenvalues, in spite of the fact that a large number of bare atomic states are actually involved in the atom-resonator ground state. We interpret the emergence of the two-fold degeneracy of the vacuum of both circuits as an environmental suppression of flux/charge tunneling due to their dressing by virtual low-/high-impedance photons in the resonator. For flux tunneling, the dressing is nothing else than the shunting of a Josephson atom with a large capacitance of the resonator. Suppression of charge tunneling is a manifestation of the dynamical Coulomb blockade of transport in tunnel junctions connected to resistive leads. (paper)

X ray absorption fine structure of systems in the anharmonic limit

Science.gov (United States)

Mustredeleon, J.; Conradson, S. D.; Batistic, I.; Bishop, A. R.; Raistrick, I.; Jackson, W. E.; Brown, G. E.

A new approach to the analysis of x-ray absorption fine structure (XAFS) data is presented. It is based on the use of radial distribution functions directly calculated from a single-particle ion Hamiltonian containing model potentials. The starting point of this approach is the statistical average of the XAFS for an atomic pair. This average can be computed using a radial distribution function (RDF), which can be expressed in terms of the eigenvalues and wavefunctions associated with the model potential. The pair potential describing the ionic motion is then expressed in terms of parameters that are determined by fitting this statistical average to the experimental XAFS spectrum. This approach allows the use of XAFS as a tool for mapping near-neighbor interatomic potentials, and allows the treatment of systems which exhibit strongly anharmonic potentials which can be treated by perturbative methods. Using this method we have analyzed the high temperature behavior of the oxygen contributions to the Fe K-edge XAFS in the ferrosilicate minerals andradite (Ca3Fe2Si3O12) and magnesiowustite (Mg(0.9)Fe(0.1)O). Using a temperature dependent anharmonic correction derived from these model compounds, we have found evidence for a local structural change in the Fe-O coordination environment upon melting of the geologically important mineral fayalite (Fe2SiO4). We have also employed this method to the study of the axial oxygen contributions to the polarized Cu K-edge XAFS on oriented samples of YBa2Cu3O7 and related compounds. From this study we find evidence for an axial oxygen-centered lattice distortion accompanying the superconducting phase transition and a correlation between this distortion and Tc. The relation of the observed lattice distortion to mechanisms of superconductivity is discussed.

X-ray absorption fine structure of systems in the anharmonic limit

International Nuclear Information System (INIS)

Mustre de Leon, J.; Conradson, S.D.; Batistic, I.; Bishop, A.R.; Raistrick, I.; Jackson, W.E.; Brown, G.E.

1991-01-01

A new approach to the analysis of x-ray absorption fine structure (XAFS) data is presented. It is based on the use of radial distribution functions directly calculated from a single-particle ion hamiltonian containing model potentials. The starting point of this approach is the statistical average of the XAFS for an atomic pair. This average can be computed using a radial distribution function (RDF), which can be expressed in terms of the eigenvalues and wavefunctions associated with the model potential. The pair potential describing the ionic motion is then expressed in terms of parameters that are determined by fitting this statistical average to the experimental XAFS spectrum. This approach allow the use of XAFS as a tool for mapping near-neighbor interatomic potentials, and allows the treatment of systems which exhibit strongly anharmonic potentials which can be treated by perturbative methods. Using this method we have analyzed the high temperature behavior of the oxygen contributions to the Fe K-edge XAFS in the ferrosilicate minerals andradite (Ca 3 Fe 2 Si 3 O 12 ) and magnesiowustite (Mg 0.9 Fe 0.1 O). Using a temperature dependent anharmonic correction derived from these model compounds, we have found evidence for a local structural change in the Fe-O coordination environment upon melting of the geologically important mineral fayalite (Fe 2 SiO 4 ). We have also employed this method to the study of the axial oxygen contributions to the polarized Cu K-edge XAFS on oriented samples of YBa 2 Cu 3 O 7 and related compounds. From this study we find evidence for an axial oxygen-centered lattice distortion accompanying the superconducting phase transition and a correlation between this distortion and T c . The relation of the observed lattice distortion to mechanisms of superconductivity is discussed. 33 refs., 6 figs

Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂.

Science.gov (United States)

Li, Jingrui; Kondov, Ivan; Wang, Haobin; Thoss, Michael

2015-04-10

A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

Particle swarm approach based on quantum mechanics and harmonic oscillator potential well for economic load dispatch with valve-point effects

International Nuclear Information System (INIS)

Santos Coelho, Leandro dos; Mariani, Viviana Cocco

2008-01-01

Particle swarm optimization (PSO) algorithm is population-based heuristic global search algorithm inspired by social behavior patterns of organisms that live and interact within large groups. The PSO is based on researches on swarms such as fish schooling and bird flocking. Inspired by the classical PSO method and quantum mechanics theories, this work presents a quantum-inspired version of the PSO (QPSO) using the harmonic oscillator potential well (HQPSO) to solve economic dispatch problems. A 13-units test system with incremental fuel cost function that takes into account the valve-point loading effects is used to illustrate the effectiveness of the proposed HQPSO method compared with the simulation results based on the classical PSO, the QPSO, and other optimization algorithms reported in the literature

Particle swarm approach based on quantum mechanics and harmonic oscillator potential well for economic load dispatch with valve-point effects

Energy Technology Data Exchange (ETDEWEB)

dos Santos Coelho, Leandro [Pontifical Catholic University of Parana, PUCPR Industrial and Systems Engineering Graduate Program, PPGEPS, Imaculada Conceicao, 1155, Zip code 80215-901, Curitiba, PR (Brazil); Mariani, Viviana Cocco [Pontifical Catholic University of Parana, PUCPR Mechanical Engineering Graduate Program, PPGEM, Imaculada Conceicao, 1155, Zip code 80215-901, Curitiba, PR (Brazil)

2008-11-15

Particle swarm optimization (PSO) algorithm is population-based heuristic global search algorithm inspired by social behavior patterns of organisms that live and interact within large groups. The PSO is based on researches on swarms such as fish schooling and bird flocking. Inspired by the classical PSO method and quantum mechanics theories, this work presents a quantum-inspired version of the PSO (QPSO) using the harmonic oscillator potential well (HQPSO) to solve economic dispatch problems. A 13-units test system with incremental fuel cost function that takes into account the valve-point loading effects is used to illustrate the effectiveness of the proposed HQPSO method compared with the simulation results based on the classical PSO, the QPSO, and other optimization algorithms reported in the literature. (author)

Particle swarm approach based on quantum mechanics and harmonic oscillator potential well for economic load dispatch with valve-point effects

Energy Technology Data Exchange (ETDEWEB)

Santos Coelho, Leandro dos [Pontifical Catholic University of Parana, PUCPR Industrial and Systems Engineering Graduate Program, PPGEPS, Imaculada Conceicao, 1155, Zip code 80215-901, Curitiba, PR (Brazil)], E-mail: leandro.coelho@pucpr.br; Mariani, Viviana Cocco [Pontifical Catholic University of Parana, PUCPR Mechanical Engineering Graduate Program, PPGEM, Imaculada Conceicao, 1155, Zip code 80215-901, Curitiba, PR (Brazil)], E-mail: viviana.mariani@pucpr.br

2008-11-15

Particle swarm optimization (PSO) algorithm is population-based heuristic global search algorithm inspired by social behavior patterns of organisms that live and interact within large groups. The PSO is based on researches on swarms such as fish schooling and bird flocking. Inspired by the classical PSO method and quantum mechanics theories, this work presents a quantum-inspired version of the PSO (QPSO) using the harmonic oscillator potential well (HQPSO) to solve economic dispatch problems. A 13-units test system with incremental fuel cost function that takes into account the valve-point loading effects is used to illustrate the effectiveness of the proposed HQPSO method compared with the simulation results based on the classical PSO, the QPSO, and other optimization algorithms reported in the literature.

Numerical approaches to complex quantum, semiclassical and classical systems

Energy Technology Data Exchange (ETDEWEB)

Schubert, Gerald

2008-11-03

anharmonicity. To this end we consider the linearised semiclassical propagator method, the Wigner-Moyal approach and the recently proposed quantum tomography. Finally, in chapter 4 we calculate the dynamics of a classical many-particle system under the influence of external fields. Considering a low-temperature rf-plasma, we investigate the interplay of the plasma dynamics and the motion of dust particles, immersed into the plasma for diagnostic reasons. (orig.)

Numerical approaches to complex quantum, semiclassical and classical systems

International Nuclear Information System (INIS)

Schubert, Gerald

2008-01-01

anharmonicity. To this end we consider the linearised semiclassical propagator method, the Wigner-Moyal approach and the recently proposed quantum tomography. Finally, in chapter 4 we calculate the dynamics of a classical many-particle system under the influence of external fields. Considering a low-temperature rf-plasma, we investigate the interplay of the plasma dynamics and the motion of dust particles, immersed into the plasma for diagnostic reasons. (orig.)

Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles

Science.gov (United States)

Ribeiro, Guilherme A. S.; Paulatto, Lorenzo; Bianco, Raffaello; Errea, Ion; Mauri, Francesco; Calandra, Matteo

2018-01-01

At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is an incipient ferroelectric. By using the stochastic self-consistent harmonic approximation, we investigate the anharmonic phonon spectra and the occurrence of a ferroelectric transition in both systems. We find that vibrational spectra strongly depend on the approximation used for the exchange-correlation kernel in density-functional theory. If gradient corrections and the theoretical volume are employed, then the calculation of the phonon frequencies as obtained from the diagonalization of the free-energy Hessian leads to phonon spectra in good agreement with experimental data for both systems. In PbTe we evaluate the linear thermal expansion coefficient γ =2.3 ×10-5K-1 , finding it to be in good agreement with experimental value of γ =2.04 ×10-5K-1 . Furthermore, we study the phonon spectrum and we do reproduce the transverse optical mode phonon satellite detected in inelastic neutron scattering and the crossing between the transverse optical and the longitudinal acoustic modes along the Γ X direction. The phonon satellite becomes broader at high temperatures but its energy is essentially temperature independent, in agreement with experiments. We decompose the self-consistent harmonic free energy in second-, third-, and fourth-order anharmonic terms. We find that the third- and fourth-order terms are small. However, treating the third-order term perturbatively on top of the second-order self-consistent harmonic free energy overestimates the energy of the satellite associated with the transverse optical mode. On the contrary, a perturbative treatment on top of the harmonic Hamiltonian breaks down and leads to imaginary phonon frequencies already at 300 K. In the case of SnTe, we describe the occurrence of a ferroelectric

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

Science.gov (United States)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten; Asta, Mark; Fornari, Marco; Nardelli, Marco Buongiorno; Curtarolo, Stefano

2017-10-01

One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

High pressure behavior of complex phosphate K2Ce[PO4]2: Grüneisen parameter and anharmonicity properties

Science.gov (United States)

Mishra, Karuna Kara; Bevara, Samatha; Ravindran, T. R.; Patwe, S. J.; Gupta, Mayanak K.; Mittal, Ranjan; Krishnan, R. Venkata; Achary, S. N.; Tyagi, A. K.

2018-02-01

Herein we reported structural stability, vibrational and thermal properties of K2Ce[PO4]2, a relatively underexplored complex phosphate of tetravalent Ce4+ from in situ high-pressure Raman spectroscopic investigations up to 28 GPa using a diamond anvil cell. The studies identified the soft phonons that lead to a reversible phase transformation above 8 GPa, and a phase coexistence of ambient (PI) and high pressure (PII) phases in a wider pressure region 6-11 GPa. From a visual representation of the computed eigen vector displacements, the Ag soft mode at 82 cm-1 is assigned as a lattice mode of K+ cation. Pressure-induced positional disorder is apparent from the substantial broadening of internal modes and the disappearance of low frequency lattice and external modes in phase PII above 18 GPa. Isothermal mode Grüneisen parameters γi of the various phonon modes are calculated and compared for several modes. Using these values, thermal properties such as average Grüneisen parameter, and thermal expansion coefficient are estimated as 0.47, and 2.5 × 10-6 K-1, respectively. The specific heat value was estimated from all optical modes obtained from DFT calculations as 314 J-mol-1 K-1. Our earlier reported temperature dependence of phonon frequencies is used to decouple the "true anharmonic" (explicit contribution at constant volume) and "quasi harmonic" (implicit contribution brought out by volume change) contributions from the total anharmonicity. In addition to the 81 cm-1 Ag lattice mode, several other lattice and external modes of PO43- ions are found to be strongly anharmonic.

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.

Science.gov (United States)

Najbauer, Eszter E; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

2015-08-20

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, six conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-life of (3.7 ± 0.5) × 10(3) s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser-induced conversions revealed that the excitation of the stretching overtone of both the side chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations.

Superconducting detectors for semiconductor quantum photonics

International Nuclear Information System (INIS)

Reithmaier, Guenther M.

2015-01-01

In this thesis we present the first successful on-chip detection of quantum light, thereby demonstrating the monolithic integration of superconducting single photon detectors with individually addressable semiconductor quantum dots in a prototypical quantum photonic circuit. Therefore, we optimized both the deposition of high quality superconducting NbN thin films on GaAs substrates and the fabrication of superconducting detectors and successfully integrated these novel devices with GaAs/AlGaAs ridge waveguides loaded with self-assembled InGaAs quantum dots.

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)

Properties of one-dimensional anharmonic lattice solitons

Science.gov (United States)

Szeftel, Jacob; Laurent-Gengoux, Pascal; Ilisca, Ernest; Hebbache, Mohamed

2000-12-01

The existence of bell- and kink-shaped solitons moving at constant velocity while keeping a permanent profile is studied in infinite periodic monoatomic chains of arbitrary anharmonicity by taking advantage of the equation of motion being integrable with respect to solitons. A second-order, non-linear differential equation involving advanced and retarded terms must be solved, which is done by implementing a scheme based on the finite element and Newton's methods. If the potential has a harmonic limit, the asymptotic time-decay behaves exponentially and there is a dispersion relation between propagation velocity and decay time. Inversely if the potential has no harmonic limit, the asymptotic regime shows up either as a power-law or faster than exponential. Excellent agreement is achieved with Toda's model. Illustrative examples are also given for the Fermi-Pasta-Ulam and sine-Gordon potentials. Owing to integrability an effective one-body potential is worked out in each case. Lattice and continuum solitons differ markedly from one another as regards the amplitude versus propagation velocity relationship and the asymptotic time behavior. The relevance of the linear stability analysis when applied to solitons propagating in an infinite crystal is questioned. The reasons preventing solitons from arising in a diatomic lattice are discussed.

Synthesis and Characterization of Quantum Dot-Loaded Poly(lactic-co-glycolic) Acid Nanocomposite Fibers by an Electrospinning Process.

Science.gov (United States)

Ankireddy, Seshadri Reddy; Kim, Jongsung

2017-04-01

Poly(lactic-co-glycolic) acid (PLGA) is one of the most successfully developed biodegradable polymers. PLGA is a copolymer of polylactic and glycolic acid. In this work, quantum dot (QD)-loaded PLGA nanofibers were fabricated via a simple one-step electrospinning process. The surface morphology of the fibers was characterized by scanning electron microscopy (SEM). It was shown that the PLGA nanofibers had both smooth and rough surfaces with an average fiber diameter of 150 ± 25 nm and 350 ± 60 nm for the PLGA and QD-loaded PLGA nanofibers, respectively. The needle size, applied voltage, and solvent flow rate in the syringe were maintained at 23 G, 20 kV, and 1.5 mL/h, respectively. The SEM analysis showed that nanofibers with a very thin and uniform size were formed and the InP/ZnS QDs were homogeneously loaded into the PLGA nanofiber matrix. The thermal properties of the PLGA-QD nanofibers were explored by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The surface chemical structure and functionalities were characterized by Fourier transform infrared (FTIR) spectroscopy and X-ray powder diffraction (XRPD).

Quantum ratchets for quantum communication with optical superlattices

International Nuclear Information System (INIS)

Romero-Isart, Oriol; Garcia-Ripoll, Juan Jose

2007-01-01

We propose to use a quantum ratchet to transport quantum information in a chain of atoms trapped in an optical superlattice. The quantum ratchet is created by a continuous modulation of the optical superlattice which is periodic in time and in space. Though there is zero average force acting on the atoms, we show that indeed the ratchet effect permits atoms on even and odd sites to move along opposite directions. By loading the optical lattice with two-level bosonic atoms, this scheme permits us to perfectly transport a qubit or entangled state imprinted in one or more atoms to any desired position in the lattice. From the quantum computation point of view, the transport is achieved by a smooth concatenation of perfect swap gates. We analyze setups with noninteracting and interacting particles and in the latter case we use the tools of optimal control to design optimal modulations. We also discuss the feasibility of this method in current experiments

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.

Science.gov (United States)

Li, Xin-Zheng; Walker, Brent; Probert, Matthew I J; Pickard, Chris J; Needs, Richard J; Michaelides, Angelos

2013-02-27

A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydrogen. We focus mostly on phases II and III of hydrogen, exploring the effects of quantum nuclear motion on certain features of these phases (through a number of ab initio path integral molecular dynamics (PIMD) simulations at particular points on the phase diagram). We also examine the importance of van der Waals forces in this system by performing calculations using the optB88-vdW density functional, which accounts for non-local correlations. Our calculations reveal that the transition between phases I and II is strongly quantum in nature, resulting from a competition between anisotropic inter-molecular interactions that restrict molecular rotation and thermal plus quantum fluctuations of the nuclear positions that facilitate it. The transition from phase II to III is more classical because quantum nuclear motion plays only a secondary role and the transition is determined primarily by the underlying potential energy surface. A structure of P2(1)/c symmetry with 24 atoms in the primitive unit cell is found to be stable when anharmonic quantum nuclear vibrational motion is included at finite temperatures using the PIMD method. This structure gives a good account of the infra-red and Raman vibron frequencies of phase II. We find additional support for a C2/c structure as a strong candidate for phase III, since it remains transparent up to 300 GPa, even when quantum nuclear effects are included. Finally, we find that accounting for van der Waals forces improves the agreement between experiment and theory for the parts of the phase diagram considered, when compared to previous work which employed the widely-used Perdew-Burke-Ernzerhof exchange-correlation functional.

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures

International Nuclear Information System (INIS)

Li Xinzheng; Walker, Brent; Michaelides, Angelos; Probert, Matthew I J; Pickard, Chris J; Needs, Richard J

2013-01-01

A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydrogen. We focus mostly on phases II and III of hydrogen, exploring the effects of quantum nuclear motion on certain features of these phases (through a number of ab initio path integral molecular dynamics (PIMD) simulations at particular points on the phase diagram). We also examine the importance of van der Waals forces in this system by performing calculations using the optB88-vdW density functional, which accounts for non-local correlations. Our calculations reveal that the transition between phases I and II is strongly quantum in nature, resulting from a competition between anisotropic inter-molecular interactions that restrict molecular rotation and thermal plus quantum fluctuations of the nuclear positions that facilitate it. The transition from phase II to III is more classical because quantum nuclear motion plays only a secondary role and the transition is determined primarily by the underlying potential energy surface. A structure of P2 1 /c symmetry with 24 atoms in the primitive unit cell is found to be stable when anharmonic quantum nuclear vibrational motion is included at finite temperatures using the PIMD method. This structure gives a good account of the infra-red and Raman vibron frequencies of phase II. We find additional support for a C2/c structure as a strong candidate for phase III, since it remains transparent up to 300 GPa, even when quantum nuclear effects are included. Finally, we find that accounting for van der Waals forces improves the agreement between experiment and theory for the parts of the phase diagram considered, when compared to previous work which employed the widely-used Perdew–Burke–Ernzerhof exchange–correlation functional. (paper)

Wigner expansions for partition functions of nonrelativistic and relativistic oscillator systems

Science.gov (United States)

Zylka, Christian; Vojta, Guenter

1993-01-01

The equilibrium quantum statistics of various anharmonic oscillator systems including relativistic systems is considered within the Wigner phase space formalism. For this purpose the Wigner series expansion for the partition function is generalized to include relativistic corrections. The new series for partition functions and all thermodynamic potentials yield quantum corrections in terms of powers of h(sup 2) and relativistic corrections given by Kelvin functions (modified Hankel functions) K(sub nu)(mc(sup 2)/kT). As applications, the symmetric Toda oscillator, isotonic and singular anharmonic oscillators, and hindered rotators, i.e. oscillators with cosine potential, are addressed.

Quantum work fluctuations in connection with the Jarzynski equality.

Science.gov (United States)

Jaramillo, Juan D; Deng, Jiawen; Gong, Jiangbin

2017-10-01

A result of great theoretical and experimental interest, the Jarzynski equality predicts a free energy change ΔF of a system at inverse temperature β from an ensemble average of nonequilibrium exponential work, i.e., 〈e^{-βW}〉=e^{-βΔF}. The number of experimental work values needed to reach a given accuracy of ΔF is determined by the variance of e^{-βW}, denoted var(e^{-βW}). We discover in this work that var(e^{-βW}) in both harmonic and anharmonic Hamiltonian systems can systematically diverge in nonadiabatic work protocols, even when the adiabatic protocols do not suffer from such divergence. This divergence may be regarded as a type of dynamically induced phase transition in work fluctuations. For a quantum harmonic oscillator with time-dependent trapping frequency as a working example, any nonadiabatic work protocol is found to yield a diverging var(e^{-βW}) at sufficiently low temperatures, markedly different from the classical behavior. The divergence of var(e^{-βW}) indicates the too-far-from-equilibrium nature of a nonadiabatic work protocol and makes it compulsory to apply designed control fields to suppress the quantum work fluctuations in order to test the Jarzynski equality.

Two-qubit gate operations in superconducting circuits with strong coupling and weak anharmonicity

International Nuclear Information System (INIS)

Lü Xinyou; Ashhab, S; Cui Wei; Wu Rebing; Nori, Franco

2012-01-01

We theoretically study the implementation of two-qubit gates in a system of two coupled superconducting qubits. In particular, we analyze two-qubit gate operations under the condition that the coupling strength is comparable with or even larger than the anharmonicity of the qubits. By numerically solving the time-dependent Schrödinger equation under the assumption of negligible decoherence, we obtain the dependence of the two-qubit gate fidelity on the system parameters in the case of both direct and indirect qubit-qubit coupling. Our numerical results can be used to identify the ‘safe’ parameter regime for experimentally implementing two-qubit gates with high fidelity in these systems. (paper)

Using quantum dot photoluminescence for load detection

Science.gov (United States)

Moebius, M.; Martin, J.; Hartwig, M.; Baumann, R. R.; Otto, T.; Gessner, T.

2016-08-01

We propose a novel concept for an integrable and flexible sensor capable to visualize mechanical impacts on lightweight structures by quenching the photoluminescence (PL) of CdSe quantum dots. Considering the requirements such as visibility, storage time and high optical contrast of PL quenching with low power consumption, we have investigated a symmetrical and an asymmetrical layer stack consisting of semiconductor organic N,N,N',N'-Tetrakis(3-methylphenyl)-3,3'-dimethylbenzidine (HMTPD) and CdSe quantum dots with elongated CdS shell. Time-resolved series of PL spectra from layer stacks with applied voltages of different polarity and simultaneous observation of power consumption have shown that a variety of mechanisms such as photo-induced charge separation and charge injection, cause PL quenching. However, mechanisms such as screening of external field as well as Auger-assisted charge ejection is working contrary to that. Investigations regarding the influence of illumination revealed that the positive biased asymmetrical layer stack is the preferred sensor configuration, due to a charge carrier injection at voltages of 10 V without the need of coincident illumination.

Using quantum dot photoluminescence for load detection

Directory of Open Access Journals (Sweden)

M. Moebius

2016-08-01

Full Text Available We propose a novel concept for an integrable and flexible sensor capable to visualize mechanical impacts on lightweight structures by quenching the photoluminescence (PL of CdSe quantum dots. Considering the requirements such as visibility, storage time and high optical contrast of PL quenching with low power consumption, we have investigated a symmetrical and an asymmetrical layer stack consisting of semiconductor organic N,N,N′,N′-Tetrakis(3-methylphenyl-3,3′-dimethylbenzidine (HMTPD and CdSe quantum dots with elongated CdS shell. Time-resolved series of PL spectra from layer stacks with applied voltages of different polarity and simultaneous observation of power consumption have shown that a variety of mechanisms such as photo-induced charge separation and charge injection, cause PL quenching. However, mechanisms such as screening of external field as well as Auger-assisted charge ejection is working contrary to that. Investigations regarding the influence of illumination revealed that the positive biased asymmetrical layer stack is the preferred sensor configuration, due to a charge carrier injection at voltages of 10 V without the need of coincident illumination.

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations

Science.gov (United States)

Najbauer, Eszter E.; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

2018-01-01

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, 6 conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-live of (3.7±0.5)·103 s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser induced conversions revealed that the excitation of the stretching overtone of both the side-chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations. PMID:26201050

Anharmonicity Rise the Thermal Conductivity in Amorphous Silicon

Science.gov (United States)

Lv, Wei; Henry, Asegun

We recently proposed a new method called Direct Green-Kubo Modal Analysis (GKMA) method, which has been shown to calculate the thermal conductivity (TC) of several amorphous materials accurately. A-F method has been widely used for amorphous materials. However, researchers have found out that it failed on several different materials. The missing component of A-F method is the harmonic approximation and considering only the interactions of modes with similar frequencies, which neglect interactions of modes with large frequency difference. On the contrary, GKMA method, which is based on molecular dynamics, intrinsically includes all types of phonon interactions. In GKMA method, each mode's TC comes from both mode self-correlations (autocorrelations) and mode-mode correlations (crosscorrelations). We have demonstrated that the GKMA predicted TC of a-Si from Tersoff potential is in excellent agreement with one of experimental results. In this work, we will present the GKMA applications on a-Si using multiple potentials and gives us more insight of the effect of anharmonicity on the TC of amorphous silicon. This research was supported Intel grant AGMT DTD 1-15-13 and computational resources by NSF supported XSEDE resources under allocations DMR130105 and TG- PHY130049.

Systematic Studies on Anharmonicity of Rattling Phonons in Type I Clathrates by Low Temperature Heat Capacity Measurements

Science.gov (United States)

Tanigaki, Katsumi; Wu, Jiazhen; Tanabe, Yoichi; Heguri, Satoshi; Shiimotani, Hidekazu; Tohoku University Collaboration

2014-03-01

Clathrates are featured by cage-like polyhedral hosts mainly composed of the IVth group elements of Si, Ge, or Sn and alkali metal or alkaline-earth metal elements can be accommodated inside as a guest atom. One of the most intriguing issues in clathrates is their outstanding high thermoelectric performances thanks to the low thermal conductivity. Being irrespective of good electric conductivity σ, the guest atom motions provide a low-energy lying less-dispersive phonons and can greatly suppress thermal conductivity κ. This makes clathrates close to the concept of ``phonon glass electron crystal: PGEC'' and useful in thermoelectric materials from the viewpoint of the figure of merit. In the present study, we show that the local phonon anharmonicity indicated by the tunneling-term of the endohedral atoms (αT) and the itinerant-electron term (γeT), both of which show T-linear dependences in specific heat Cp, can successfully be separated by employing single crystals with various carrier concentrations in a wide range of temperture experimennts. The factors affecting on the phonon anharmonicity as well as the strength of electron-phonon interactions will be discussed based on our recent experiments. The research was financially supported by Ministry of Education, Science, Sports and Culture, Grant in Aid for Science, and Technology of Japan.

Simulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap

Energy Technology Data Exchange (ETDEWEB)

Santos, Ludovic; Vaeck, Nathalie [Laboratoire de Chimie Quantique et Photophysique, CP 160/09 Université Libre de Bruxelles, B-1050 Brussels (Belgium); Justum, Yves [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Desouter-Lecomte, M. [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Département de Chimie, Université de Liège, Bât B6c, Sart Tilman B-4000, Liège (Belgium)

2015-04-07

Following a recent proposal of L. Wang and D. Babikov [J. Chem. Phys. 137, 064301 (2012)], we theoretically illustrate the possibility of using the motional states of a Cd{sup +} ion trapped in a slightly anharmonic potential to simulate the single-particle time-dependent Schrödinger equation. The simulated wave packet is discretized on a spatial grid and the grid points are mapped on the ion motional states which define the qubit network. The localization probability at each grid point is obtained from the population in the corresponding motional state. The quantum gate is the elementary evolution operator corresponding to the time-dependent Schrödinger equation of the simulated system. The corresponding matrix can be estimated by any numerical algorithm. The radio-frequency field which is able to drive this unitary transformation among the qubit states of the ion is obtained by multi-target optimal control theory. The ion is assumed to be cooled in the ground motional state, and the preliminary step consists in initializing the qubits with the amplitudes of the initial simulated wave packet. The time evolution of the localization probability at the grids points is then obtained by successive applications of the gate and reading out the motional state population. The gate field is always identical for a given simulated potential, only the field preparing the initial wave packet has to be optimized for different simulations. We check the stability of the simulation against decoherence due to fluctuating electric fields in the trap electrodes by applying dissipative Lindblad dynamics.

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

Energy Technology Data Exchange (ETDEWEB)

Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

2014-05-14

A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

Multichannel Discriminative Detection of Explosive Vapors with an Array of Nanofibrous Membranes Loaded with Quantum Dots

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Zhaofeng Wu

2017-11-01

Full Text Available The multichannel fluorescent sensor array based on nanofibrous membranes loaded with ZnS quantum dots (QDs was created and demonstrated for the discriminative detection of explosives. The synergistic effect of the high surface-to-volume ratio of QDs, the good permeability of nanofibrous membranes and the differential response introduced by surface ligands was played by constructing the sensing array using nanofibrous membranes loaded with ZnS QDs featuring several surface ligands. Interestingly, although the fluorescence quenching of the nanofibrous membranes is not linearly related to the exposure time, the fingerprint of each explosive at different times is very similar in shape, and the fingerprints of the three explosives show different shapes. Three saturated vapors of nitroaromatic explosives could be reliably detected and discriminated by the array at room temperature. This work is the first step toward devising a monitoring system for explosives in the field of public security and defense. It could, for example, be coupled with the technology of image recognition and large data analysis for a rapid diagnostic test of explosives. This work further highlights the power of differential, multichannel arrays for the rapid and discriminative detection of a wide range of chemicals.

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Science.gov (United States)

Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

2018-03-01

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

Anharmonic vibrational modes of chemisorbed H on the Rh(001) surface

International Nuclear Information System (INIS)

Hamann, D.R.; Feibelman, P.J.

1988-01-01

The potential for H atoms in the vicinity of the fourfold hollow chemisorption site on the Rh(001) surface at monolayer coverage is calculated using local-density-functional theory, and the linear-augmented-plane-wave method. The potential is found to contain important anharmonic components, one that couples parallel and perpendicular motion, and another producing azimuthal anisotropy. Variational solutions are found for the ground and low-lying excited states of H and D in this potential. The fundamental asymmetric- and symmetric-stretch H vibrational excitations are found to have energies of 67 and 92 meV. The latter agrees with recent experimental results, and higher-lying experimental modes are interpreted as mixed excitations. Comparisons are made with spring-constant models, calculated potentials for H on Ni and Pd(001), and theories of Bloch states for H on Ni

Microscopic theory of multiple-phonon-mediated dephasing and relaxation of quantum dots near a photonic band gap

Science.gov (United States)

Roy, Chiranjeeb; John, Sajeev

2010-02-01

We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption line shape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the “colored” electromagnetic vacuum of a photonic band-gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to an enhanced lifetime of a photon-atom bound state in a PBG. This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (breakup of phonons into lower energy phonons) and purely nonradiative decay. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption line shapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.

Microscopic theory of multiple-phonon-mediated dephasing and relaxation of quantum dots near a photonic band gap

International Nuclear Information System (INIS)

Roy, Chiranjeeb; John, Sajeev

2010-01-01

We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption line shape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the ''colored'' electromagnetic vacuum of a photonic band-gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to an enhanced lifetime of a photon-atom bound state in a PBG. This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (breakup of phonons into lower energy phonons) and purely nonradiative decay. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption line shapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.

Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

International Nuclear Information System (INIS)

Clabo, D.A. Jr.

1987-04-01

Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules

Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Clabo, D.A. Jr.

1987-04-01

Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

Nonstandard approximation schemes for lower dimensional quantum field theories

International Nuclear Information System (INIS)

Fitzpatrick, D.A.

1981-01-01

The purpose of this thesis has been to apply two different nonstandard approximation schemes to a variety of lower-dimensional schemes. In doing this, we show their applicability where (e.g., Feynman or Rayleigh-Schroedinger) approximation schemes are inapplicable. We have applied the well-known mean-field approximation scheme by Guralnik et al. to general lower dimensional theories - the phi 4 field theory in one dimension, and the massive and massless Thirring models in two dimensions. In each case, we derive a bound-state propagator and then expand the theory in terms of the original and bound-state propagators. The results obtained can be compared with previously known results thereby show, in general, reasonably good convergence. In the second half of the thesis, we develop a self-consistent quantum mechanical approximation scheme. This can be applied to any monotonic polynomial potential. It has been applied in detail to the anharmonic oscillator, and the results in several analytical domains are very good, including extensive tables of numerical results

Optimal control of universal quantum gates in a double quantum dot

Science.gov (United States)

Castelano, Leonardo K.; de Lima, Emanuel F.; Madureira, Justino R.; Degani, Marcos H.; Maialle, Marcelo Z.

2018-06-01

We theoretically investigate electron spin operations driven by applied electric fields in a semiconductor double quantum dot (DQD) formed in a nanowire with longitudinal potential modulated by local gating. We develop a model that describes the process of loading and unloading the DQD taking into account the overlap between the electron wave function and the leads. Such a model considers the spatial occupation and the spin Pauli blockade in a time-dependent fashion due to the highly mixed states driven by the external electric field. Moreover, we present a road map based on the quantum optimal control theory (QOCT) to find a specific electric field that performs two-qubit quantum gates on a faster timescale and with higher possible fidelity. By employing the QOCT, we demonstrate the possibility of performing within high efficiency a universal set of quantum gates {cnot, H, and T } , where cnot is the controlled-not gate, H is the Hadamard gate, and T is the π /8 gate, even in the presence of the loading/unloading process and charge noise effects. Furthermore, by varying the intensity of the applied magnetic field B , the optimized fidelity of the gates oscillates with a period inversely proportional to the gate operation time tf. This behavior can be useful to attain higher fidelity for fast gate operations (>1 GHz) by appropriately choosing B and tf to produce a maximum of the oscillation.

Quantum tunnelling fluctuations in anharmonic potentials

International Nuclear Information System (INIS)

Papadopoulos, G.J.; Hadjiagapiou, I.A.

1993-01-01

A nonlinear perturbation theory is developed for the logarithm of the wavefunction. It is then used developing a long range time perturbation series for the wavefunction of the Schroedinger equation in the case of a cubic potential exhibiting a valley and a hump. Starting with a low energy Gaussian wavefunction centred at the bottom of the valley the profiles of the probability and current densities are obtained at different times, thus providing an idea of their evolution. While the probability density is slightly displaced the current density, starting from zero, fluctuates vividly. (author). 4 refs, 4 figs

Frequency and Temperature Dependence of Anharmonic Phonon Relaxation Rate in Carbon Nanotubes

International Nuclear Information System (INIS)

Hepplestone, S P; Srivastava, G P

2007-01-01

The relaxation rate of phonon modes in the (10, 10) single wall carbon nanotube undergoing three-phonon interactions at various temperatures has been studied using both qualitative and quantitative approaches based upon Fermi's Golden Rule and a quasi-elastic continuum model for the anharmonic potential. For the quantitative calculations, dispersion relations for the phonon modes were obtained from analytic expressions developed by Zhang et al. The qualitative expressions were derived using simple linear phonon dispersions relations. We show that in the high temperature regime the relaxation rate varies linearly with temperature and with the square of the frequency. In the low temperature regime we show that the relaxation rate varies exponentially with the inverse of temperature. These results have some very interesting implifications for effects for mean free path and thermal conductivity calculations

Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase

Energy Technology Data Exchange (ETDEWEB)

Palumbo, Mauro, E-mail: mauro.palumbo@rub.de; Fries, Suzana G. [ICAMS, Ruhr University Bochum, Universität Str. 150, D-44801 Bochum (Germany); Pasturel, Alain [SIMAP, UMR CNRS-INPG-UJF 5266, BP 75, F-38402 Saint Martin d’Hères (France); Alfè, Dario [Department of Earth Sciences, Department of Physics and Astronomy, London Centre for Nanotechnology and Thomas Young Centre-UCL, University College London, Gower Street, London WC1E 6BT (United Kingdom)

2014-04-14

Using density-functional theory in combination with the direct force method and molecular dynamics we investigate the vibrational properties of a binary Cr-Re σ-phase. In the harmonic approximation, we have computed phonon dispersion curves and density of states, evidencing structural and chemical effects. We found that the σ-phase is mechanically unstable in some configurations, for example, when all crystallographic sites are occupied by Re atoms. By using a molecular-dynamics-based method, we have analysed the anharmonicity in the system and found negligible effects (∼0.5 kJ/mol) on the Helmholtz energy of the binary Cr-Re σ-phase up to 2000 K (∼0.8T{sub m}). Finally, we show that the vibrational contribution has significant consequences on the disordering of the σ-phase at high temperature.

Synergistically enhanced photocatalytic hydrogen evolution performance of ZnCdS by co-loading graphene quantum dots and PdS dual cocatalysts under visible light

Science.gov (United States)

Wang, Fang; Su, Yanhong; Min, Shixiong; Li, Yanan; Lei, Yonggang; Hou, Jianhua

2018-04-01

Here, we report that the co-loading of graphene quantum dots (GQDs) and PdS dual cocatalysts on ZnCdS surface achieves a high efficiency photocatalytic H2 evolution under visible light (≥420 nm). The GQDs/ZnCdS/PdS photocatalyst was prepared by a facile two steps: hydrothermal coupling of GQDs on ZnCdS surface followed by an in-situ chemical deposition of PdS. The resulted GQDs/ZnCdS/PdS exhibits a H2 evolution rate of 517 μmol h-1, which is 15, 7, and 1.7 times higher than that of pure ZnCdS, GQDs/ZnCdS, and ZnCdS/PdS, respectively, demonstrating the synergistic effects of GQDs and PdS dual cocatalysts. A high apparent quantum efficiency (AQE) up to 22.4% can be achieved over GQDs/ZnCdS/PdS at 420 nm. GQDs/ZnCdS/PdS also has a relatively good stability. Such a considerable enhancement of photocatalytic activity was attributable to the co-loading of the GQDs and PdS as respective reduction and oxidation cocatalysts, leading to an efficient charge separation and surface reactions.

Anharmonic properties of Raman modes in double wall carbon nano tubes

Energy Technology Data Exchange (ETDEWEB)

Marquina, J. [Universidad de los Andes, Facultad de Ciencias, Centro de Estudios Avanzados en Optica, 5101 Merida (Venezuela, Bolivarian Republic of); Power, Ch.; Gonzalez, J. [Universidad de los Andes, Facultad de Ciencias, Centro de Estudios en Semiconductores, 5101 Merida (Venezuela, Bolivarian Republic of); Broto, J. M. [Universite de Toulouse, Laboratoire National des Champs Magnetiques Intenses, CNRS UPR 3228, 31400 Toulouse (France); Flahaut, E., E-mail: castella@ula.v [Universite Paul Sabatier, Laboratoire de Chimie des Materiaux Inorganiques, UMR CNRS 5085, 31062 Toulouse (France)

2011-07-01

The temperature dependence of the radial breathing modes (RB Ms) and the zone-center tangential optical phonons (G-bands) of double-walled carbon nano tubes has been investigated between 300 and 700 K using Raman scattering. As expected, with increasing temperature, the frequencies of the Raman peaks, including the RB Ms and G-bands downshift simultaneously. We show here that the temperature dependence of the RB Ms can be fitted by a simple linear dependence and different RB Ms have different frequency shifts. We observe a noticeable nonlinearity in the temperature dependence of the G-band associated with the outer semiconducting tube G+ext (s). The deviation from the linear trend is due to the contribution of the third-order anharmonic term in the lattice potential energy with a pure temperature effect. An estimated value of 1.5 for the Grueneisen parameter of the G+ext (s) band was found. (Author)

Cooper-pair formation by anharmonic rattling modes in the β-pyrochlore superconductor KOs2O6

Science.gov (United States)

Chang, Jun; Eremin, Ilya; Thalmeier, Peter

2009-05-01

We study the influence of anharmonic rattling phonons in the β-pyrochlore superconductor KOs2O6 using the strong-coupling Eliashberg approach. In particular, by analyzing the specific heat data, we find that the rattling phonon frequency changes discontinuously at the critical temperature of the first-order phase transition. Solving the strong-coupling Eliashberg equations with effective temperature-dependent α2F(ω), we investigate the consequence of this first-order phase transition for the anomalous temperature dependence of the superconducting gap. We discuss our results in the context of the recent experimental data.

Electric and magnetic field modulated energy dispersion, conductivity and optical response in double quantum wire with spin-orbit interactions

Science.gov (United States)

Karaaslan, Y.; Gisi, B.; Sakiroglu, S.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2018-02-01

We study the influence of electric field on the electronic energy band structure, zero-temperature ballistic conductivity and optical properties of double quantum wire. System described by double-well anharmonic confinement potential is exposed to a perpendicular magnetic field and Rashba and Dresselhaus spin-orbit interactions. Numerical results show up that the combined effects of internal and external agents cause the formation of crossing, anticrossing, camel-back/anomaly structures and the lateral, downward/upward shifts in the energy dispersion. The anomalies in the energy subbands give rise to the oscillation patterns in the ballistic conductance, and the energy shifts bring about the shift in the peak positions of optical absorption coefficients and refractive index changes.

PT-symmetric quantum toboggans

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav

2005-01-01

Roč. 342, 1/2 (2005), s. 36-47 ISSN 0375-9601 R&D Projects: GA AV ČR(CZ) IAA1048302 Keywords : anharmonic-oscillators * real spectra * mechanics Subject RIV: BE - Theoretical Physics Impact factor: 1.550, year: 2005

Nonequilibrium steady state in open quantum systems: Influence action, stochastic equation and power balance

International Nuclear Information System (INIS)

Hsiang, J.-T.; Hu, B.L.

2015-01-01

The existence and uniqueness of a steady state for nonequilibrium systems (NESS) is a fundamental subject and a main theme of research in statistical mechanics for decades. For Gaussian systems, such as a chain of classical harmonic oscillators connected at each end to a heat bath, and for classical anharmonic oscillators under specified conditions, definitive answers exist in the form of proven theorems. Answering this question for quantum many-body systems poses a challenge for the present. In this work we address this issue by deriving the stochastic equations for the reduced system with self-consistent backaction from the two baths, calculating the energy flow from one bath to the chain to the other bath, and exhibiting a power balance relation in the total (chain + baths) system which testifies to the existence of a NESS in this system at late times. Its insensitivity to the initial conditions of the chain corroborates to its uniqueness. The functional method we adopt here entails the use of the influence functional, the coarse-grained and stochastic effective actions, from which one can derive the stochastic equations and calculate the average values of physical variables in open quantum systems. This involves both taking the expectation values of quantum operators of the system and the distributional averages of stochastic variables stemming from the coarse-grained environment. This method though formal in appearance is compact and complete. It can also easily accommodate perturbative techniques and diagrammatic methods from field theory. Taken all together it provides a solid platform for carrying out systematic investigations into the nonequilibrium dynamics of open quantum systems and quantum thermodynamics. -- Highlights: •Nonequilibrium steady state (NESS) for interacting quantum many-body systems. •Derivation of stochastic equations for quantum oscillator chain with two heat baths. •Explicit calculation of the energy flow from one bath to the

Path Integrals in Quantum Mechanics

International Nuclear Information System (INIS)

Louko, J

2005-01-01

Jean Zinn-Justin's textbook Path Integrals in Quantum Mechanics aims to familiarize the reader with the path integral as a calculational tool in quantum mechanics and field theory. The emphasis is on quantum statistical mechanics, starting with the partition function Tr exp(-β H) and proceeding through the diffusion equation to barrier penetration problems and their semiclassical limit. The 'real time' path integral is defined via analytic continuation and used for the path-integral representation of the nonrelativistic S-matrix and its perturbative expansion. Holomorphic and Grassmannian path integrals are introduced and applied to nonrelativistic quantum field theory. There is also a brief discussion of path integrals in phase space. The introduction includes a brief historical review of path integrals, supported by a bibliography with some 40 entries. As emphasized in the introduction, mathematical rigour is not a central issue in the book. This allows the text to present the calculational techniques in a very readable manner: much of the text consists of worked-out examples, such as the quartic anharmonic oscillator in the barrier penetration chapter. At the end of each chapter there are exercises, some of which are of elementary coursework type, but the majority are more in the style of extended examples. Most of the exercises indeed include the solution or a sketch thereof. The book assumes minimal previous knowledge of quantum mechanics, and some basic quantum mechanical notation is collected in an appendix. The material has a large overlap with selected chapters in the author's thousand-page textbook Quantum Field Theory and Critical Phenomena (2002 Oxford: Clarendon). The stand-alone scope of the present work has, however, allowed a more focussed organization of this material, especially in the chapters on, respectively, holomorphic and Grassmannian path integrals. In my view the book accomplishes its aim admirably and is eminently usable as a textbook

Sub-exponential spin-boson decoherence in a finite bath

International Nuclear Information System (INIS)

Wong, V.; Gruebele, M.

2002-01-01

We investigate the decoherence of a two-level system coupled to harmonic baths of 4-21 degrees of freedom, to baths with internal anharmonic couplings, and to baths with an additional 'solvent shell' (modes coupled to other bath modes, but not to the system). The discrete spectral densities are chosen to mimic the highly fluctuating spectral densities computed for real systems such as proteins. System decoherence is computed by exact quantum dynamics. With realistic parameter choices (finite temperature, reasonably large couplings), sub-exponential decoherence of the two-level system is observed. Empirically, the time-dependence of decoherence can be fitted by power laws with small exponents. Intrabath anharmonic couplings are more effective at smoothing the spectral density and restoring exponential dynamics, than additional bath modes or solvent shells. We conclude that at high temperature, the most important physical basis for exponential decays is anharmonicity of those few bath modes interacting most strongly with the system, not a large number of oscillators interacting with the system. We relate the current numerical simulations to models of anharmonically coupled oscillators, which also predict power law dynamics. The potential utility of power law decays in quantum computation and condensed phase coherent control are also discussed

Irradiated Graphene Loaded with SnO₂ Quantum Dots for Energy Storage.

Science.gov (United States)

Huang, Ruting; Wang, Lijun; Zhang, Qian; Chen, Zhiwen; Li, Zhen; Pan, Dengyu; Zhao, Bing; Wu, Minghong; Wu, C M Lawrence; Shek, Chan-Hung

2015-11-24

Tin dioxide (SnO2) and graphene are unique strategic functional materials with widespread technological applications, particularly in the areas of solar batteries, optoelectronic devices, and solid-state gas sensors owing to advances in optical and electronic properties. Versatile strategies for microstructural evolution and related performance of SnO2 and graphene composites are of fundamental importance in the development of electrode materials. Here we report that a novel composite, SnO2 quantum dots (QDs) supported by graphene nanosheets (GNSs), has been prepared successfully by a simple hydrothermal method and electron-beam irradiation (EBI) strategies. Microstructure analysis indicates that the EBI technique can induce the exfoliation of GNSs and increase their interlayer spacing, resulting in the increase of GNS amorphization, disorder, and defects and the removal of partial oxygen-containing functional groups on the surface of GNSs. The investigation of SnO2 nanoparticles supported by GNSs (SnO2/GNSs) reveals that the GNSs are loaded with SnO2 QDs, which are dispersed uniformly on both sides of GNSs. Interestingly, the electrochemical performance of SnO2/GNSs indicates that SnO2 QDs supported by a 210 kGy irradiated GNS shows excellent cycle response, high specific capacity, and high reversible capacity. This novel SnO2/GNS composite has potential practical applications in SnO2 electrode materials during Li(+) insertion/extraction.

Numerical solutions of anharmonic vibration of BaO and SrO molecules

Energy Technology Data Exchange (ETDEWEB)

Pramudito, Sidikrubadi; Sanjaya, Nugraha Wanda [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Sumaryada, Tony, E-mail: tsumaryada@ipb.ac.id [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Computational Biophysics and Molecular Modeling Research Group (CBMoRG), Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia)

2016-03-11

The Morse potential is a potential model that is used to describe the anharmonic behavior of molecular vibration between atoms. The BaO and SrO molecules, which are two almost similar diatomic molecules, were investigated in this research. Some of their properties like the value of the dissociation energy, the energy eigenvalues of each energy level, and the profile of the wavefunctions in their correspondence vibrational states were presented in this paper. Calculation of the energy eigenvalues and plotting the wave function’s profiles were performed using Numerov method combined with the shooting method. In general we concluded that the Morse potential solved with numerical methods could accurately produce the vibrational properties and the wavefunction behavior of BaO and SrO molecules from the ground state to the higher states close to the dissociation level.

Nonperturbative Quantum Physics from Low-Order Perturbation Theory.

Science.gov (United States)

Mera, Héctor; Pedersen, Thomas G; Nikolić, Branislav K

2015-10-02

The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy is shifted and broadened, thus acquiring an imaginary part which is considered to be a paradigm of nonperturbative behavior. Here we demonstrate how the low order coefficients of a divergent perturbation series can be used to obtain excellent approximations to both real and imaginary parts of the perturbed ground state eigenenergy. The key is to use analytic continuation functions with a built-in singularity structure within the complex plane of the coupling constant, which is tailored by means of Bender-Wu dispersion relations. In the examples discussed the analytic continuation functions are Gauss hypergeometric functions, which take as input fourth order perturbation theory and return excellent approximations to the complex perturbed eigenvalue. These functions are Borel consistent and dramatically outperform widely used Padé and Borel-Padé approaches, even for rather large values of the coupling constant.

Assigning spectra of chaotic molecules with diabatic correlation diagrams

International Nuclear Information System (INIS)

Rose, J.P.; Kellman, M.E.

1996-01-01

An approach for classifying and organizing spectra of highly excited vibrational states of molecules is investigated. As a specific example, we analyze the spectrum of an effective spectroscopic fitting Hamiltonian for H 2 O. In highly excited spectra, multiple resonance couplings and anharmonicity interact to give branching of the N original normal modes into new anharmonic modes, accompanied by the onset of widespread chaos. The anharmonic modes are identified by means of a bifurcation analysis of the spectroscopic Hamiltonian. A diabatic correlation diagram technique is developed to assign the levels with approximate open-quote open-quote dynamical close-quote close-quote quantum numbers corresponding to the dynamics determined from the bifurcation analysis. The resulting assignment shows significant disturbance from the conventional spectral pattern organization into sequences and progressions. The open-quote open-quote dynamical close-quote close-quote assignment is then converted into an assignment in terms of open-quote open-quote nominal close-quote close-quote quantum numbers that function like the N normal mode quantum numbers at low energy. The nominal assignments are used to reconstruct, as much as possible, an organization of the spectrum resembling the usual separation into sequences and progressions. copyright 1996 American Institute of Physics

Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells.

Science.gov (United States)

Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline; Pedesseau, Laurent; Jancu, Jean-Marc; Bonnassieux, Yvan; Katan, Claudine; Stoumpos, Constantinos C; Kanatzidis, Mercouri G; Even, Jacky

2018-04-24

Hybrid organic-inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI 3 , whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI 3 can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI 3 (γ, δ, β) and show that avoiding the order-disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin-orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei; Etude des comportements anharmonioques et non lineaires des vibrations des noyaux atomiques

Energy Technology Data Exchange (ETDEWEB)

Volpe, M.C. [Caen Univ., 14 (France)

1997-12-31

Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for {sup 208} Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author). 113 refs.

Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

Science.gov (United States)

Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

2010-01-01

An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

Instantaneous and dynamical decoherence

Science.gov (United States)

Polonyi, Janos

2018-04-01

Two manifestations of decoherence, called instantaneous and dynamical, are investigated. The former reflects the suppression of the interference between the components of the current state while the latter reflects that within the initial state. These types of decoherence are computed in the case of the Brownian motion and the harmonic and anharmonic oscillators within the semiclassical approximation. A remarkable phenomenon, namely the opposite orientation of the time arrow of the dynamical variables compared to that of the quantum fluctuations generates a double exponential time dependence of the dynamical decoherence in the presence of a harmonic force. For the weakly anharmonic oscillator the dynamical decoherence is found to depend in a singular way on the amount of the anharmonicity.

Gradiometric tunable-gap flux qubits in a circuit QED architecture

International Nuclear Information System (INIS)

Schwarz, Manuel Johannes

2015-01-01

In circuit quantum electrodynamics or quantum simulation experiments, superconducting quantum bits with long coherence time, high in situ tunability and usually large anharmonicity are required. In contrast to the popular transmon, the gradiometric tunable-gap flux qubit meets all these requirements. We fabricate and characterize such a qubit and demonstrate its first implementation into a transmission line resonator. We show spectroscopy and first time domain results.

Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

Science.gov (United States)

Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L

2015-03-05

We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

Performance characteristics of a quantum Diesel refrigeration cycle

International Nuclear Information System (INIS)

He Jizhou; Wang Hao; Liu Sanqiu

2009-01-01

The Diesel refrigeration cycle using an ideal quantum gas as the working substance is called quantum Diesel refrigeration cycle, which is different from Carnot, Ericsson, Brayton, Otto and Stirling refrigeration cycles. For ideal quantum gases, a corrected equation of state, which considers the quantum behavior of gas particles, is used instead of the classical one. The purpose of this paper is to investigate the effect of quantum gas as the working substance on the performance of a quantum Diesel refrigeration cycle. It is found that coefficients of performance of the cycle are not affected by the quantum degeneracy of the working substance, which is the same as that of the classical Diesel refrigeration cycle. However, the refrigeration load is different from those of the classical Diesel refrigeration cycle. Lastly, the influence of the quantum degeneracy on the performance characteristics of the quantum Diesel refrigeration cycle operated in different temperature regions is discussed

Accurate energy levels for the anharmonic oscillator and a summable series for the double-well potential in perturbation theory

International Nuclear Information System (INIS)

Caswell, W.E.

1979-01-01

We introduce a generalization of Wick-ordering which maps the anharmonic oscillator (AO) Hamiltonian for mass m and coupling lambda exactly into a ''Wick-ordered'' Hamiltonian with an effective mass M which is a simple analytic function of lambda and m. The effective coupling Λ=lambda/M 3 is bounded. We transform the AO perturbation series in lambda into one in Λ. This series may then be summed using Borel summation methods. We also introduce a new summation method for the AO series (which is a practical necessity to obtain accurate energy levels of the excited states). We obtain a numerical accuracy for (E/sub P/T--E/sub e/xact)/ E/sub e/xact of at least 10 -7 (using 20 orders of perturbation theory) and 10 -3 (using only 2 orders of perturbation theory) for all couplings and all energy levels of the anharmonic oscillator. The methods are applicable also to the double-well potential (DWP, the AO with a negative mass-squared). The only change is that now the effective coupling is unbounded as lambda→0. The series in Λ is, however, still summable. The relative accuracy in the energy levels for 20 orders of perturbation theory varies from 10 -7 for large coupling to 1% at lambda=0.1 and to 10% at lambda=.05. We also present results for the sextic oscillator

Investigation of the vibration spectrum of SbSI crystals in harmonic and in anharmonic approximations

International Nuclear Information System (INIS)

Audzijonis, A.; Zigas, L.; Vinokurova, I.V.; Farberovic, O.V.; Zaltauskas, R.; Cijauskas, E.; Pauliukas, A.; Kvedaravicius, A.

2006-01-01

The force constants of SbSI crystal have been calculated by the pseudo-potential method. The frequencies and normal coordinates of SbSI vibration modes along the c (z) direction have been determined in harmonic approximation. The potential energies of SbSI normal modes dependence on normal coordinates along the c (z) direction V(z) have been determined in anharmonic approximation, taking into account the interaction between the phonons. It has been found, that in the range of 30-120 cm -1 , the vibrational spectrum is determined by a V(z) double-well normal mode, but in the range of 120-350 cm -1 , it is determined by a V(z) single-well normal mode

Theoretical Kinetic Study of the Formic Acid Catalyzed Criegee Intermediate Isomerization: Multistructural Anharmonicity and Atmospheric Implications

KAUST Repository

Monge Palacios, Manuel

2018-01-29

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI+HCOOH→VHP+HCOOH. This Criegee intermediate can serve as a surrogate for larger CIs derived from important volatile organic compounds like monoterpenes, whose reactivity is not well understood and are difficult to handle computationally. The reactant HCOOH exerts a pronounced catalytic effect on the studied reaction by lowering the barrier height, but the kinetic enhancement is hindered by the multistructural anharmonicity. First, the rigid ring-structure adopted by the saddle point to facilitate simultaneous transfer of two atoms does not allow formation of as many conformers as those formed by the reactant C6-CI. And second, the flexible carbon chain of C6-CI facilitates the formation of stabilizing intramolecular C–H···O hydrogen bonds; this stabilizing effect is less pronounced in the saddle point structure due to its tightness and steric effects. Thus, the contribution of the reactant C6-CI conformers to the multistructural partition function is larger than that of the saddle point conformers. The resulting low multistructural anharmonicity factor partially cancels out the catalytic effect of the carboxylic acid, yielding in a moderately large rate coefficient, k(298 K) = 4.9·10-13 cm3 molecule-1 s-1. We show that carboxylic acids may promote the conversion of stabilized Criegee intermediates into vinylhydroperoxides in the atmosphere, which generates OH radicals and leads to secondary organic aerosol, thereby affecting the oxidative capacity of the atmosphere and ultimately the climate.

Magnetism of classical and quantum systems of localized spins

International Nuclear Information System (INIS)

Mariz, A.M.

1985-01-01

The static critical properties of localized are studied spin systems. Several models are discussed: (a) the anisotropic quantum Heisenberg ferromagnet on square lattice (with quenched bond-dilution and random anisotropy) and on simple cubic lattice; (b) the Z(4) ferromagnetic model on square lattice; (c) the Ising model on the Cayley tree, in the presence of competing interactions. The (a) and (b) problems are studied within a real-space Renormalisation Group (RG) approach. In both cases, methods to perform the relevant partial tracings, that are better than those available in the literature are developed. The critical frontiers obtained reproduce all known exact results, and they are high precision ones everywhere. Correlation lenght critical exponents (υ) and the crossover exponents (Φ) are also calculated. The values are, in degree of approximation, equal or superior to those obtained using the Migdal-Kadanoff RG. The (c) problem is investigated by constructing recursive relations (similar to RG); the resulting phase diagram (numerically exact) presents a set of modulated phases, besides the ferromagnetic, antiferromagnetic and paramagnetic ones. It is worth to stress the presence of metastability phenomena and the existence of the paramagnetic phase at arbitrary non-vanishing small temperatures. In addition to the previous works a study of the energy eigenvalues and the specific heat of a general anharmonic single quantum oscillator, by using the Turschner and WKB approximations was performed. Comparisons between them, exhibit the superiority of the Turschner approximation. (author) [pt

Self-consistent ansatz for energy levels of the anharmonic oscillator with an application to channeling radiation

Energy Technology Data Exchange (ETDEWEB)

Rath, Biswanath

1988-01-01

An ansatz is developed to find out an analytical expression for energy levels of anharmonic oscillators of the type V(X) X/sup 2//2 + lambdaXsup(2m) (m = 2,3) which is valid for all values of n and all regimes of parameter space. The procedure is extended to find out an analytical expression for the energy levels of the oscillator V(X) X/sup 2//2 + lambda/sub 1/ X/sup 4/ + lambda/sub 2/ X/sup 6/. As a practical application, it has been applied to calculate the characteristics of radiation emitted due to channeling of relativistic positrons between (100) planes in silicon.

Dynamical instability, strong anharmonicity and electron-phonon coupling in KOs2O6: First-principles calculations

Science.gov (United States)

Wang, Wei; Sun, Jiafa; Li, Bin; He, Junqi

2017-09-01

First-principles pseudopotential calculations on phonon and electronic properties of β -pyrochlore superconductor KOs2O6 are performed. The imaginary soft-phonon modes with a special double-well potential for the lowest Eu(1) mode and the second lowest T1u(1) mode are reported, which indicates the dynamical instability in KOs2O6. However, the double wells are too small to induce a structural phase transformation in KOs2O6. The strong anharmonicity especially for K T2g(1) phonon mode is got, which is approved to be from the strong electron-phonon coupling that supports the superconductivity in KOs2O6.

Quantum algebra U{sub qp}(u{sub 2}) and application to the rotational collective dynamics of the nuclei; Algebre quantique U{sub qp}(u{sub 2}) et application a la dynamique collective de rotation dans les noyaux

Energy Technology Data Exchange (ETDEWEB)

Barbier, R

1995-09-22

This thesis concerns some aspects of new symmetries in Nuclear Physics. It comprises three parts. The first one is devoted to the study of the quantum algebra U{sub qp}(u{sub 2}). More precisely, we develop its Hopf algebraic structure and we study its co-product structure. The bases of the representation theory of U{sub qp}(u{sub 2}) are introduced. On one hand, we construct the finite-dimensional irreducible representations of U{sub qp}(u{sub 2}). On the other hand, we calculate the Clebsch-Gordan coefficients with the projection operator method. To complete our study, we construct some deformed boson mappings of the quantum algebras U{sub qp}(u{sub 2}), U{sub q{sup 2}}(su{sub 2}) and U{sub qp}(u{sub 1,1}). The second part deals with the construction of a new phenomenological model of the non rigid rotator. This model is based on the quantum algebra U{sub qp}(u{sub 2}). The rotational energy and the E2 reduced transition probabilities are obtained. They depend on the two deformation parameters q and p of the quantum algebra. We show how the use of the two-parameter deformation of the algebra U{sub qp}(u{sub 2}) leads to a generalization of the U{sub q}(su{sub 2})-rotator model. We also introduce a new model of the anharmonic oscillator on the basis of the quantum algebra U{sub qp}(u{sub 2}). We show that the system of the U{sub q}(su{sub 2})-rotator and of the anharmonic oscillator can be coupled with the use of the deformation parameters of U{sub qp}(u{sub 2}). A ro-vibration energy formula and expansion `a la` Dunham are obtained. The aim of the last part is to apply our non rigid rotator model to the rotational collective dynamics of the superdeformed nuclei of the A{approx}130 - 150 and A{approx}190 mass regions and deformed nuclei of the actinide and rare earth series. We adjust the free parameters of our model and compare our results with those from four other models of the non rigid rotator. A comparative analysis is given in terms of transition energies.

Antitumor effect of a Pt-loaded nanocomposite based on graphene quantum dots combats hypoxia-induced chemoresistance of oral squamous cell carcinoma

Directory of Open Access Journals (Sweden)

Wei Z

2018-03-01

Full Text Available Zheng Wei,1,2,* Xiteng Yin,1,2,* Yu Cai,2,3 Wenguang Xu,1,2 Chuanhui Song,1,2 Yufeng Wang,1,2 Jingwei Zhang,4 An Kang,5 Zhiyong Wang,1,2 Wei Han1,2 1Department of Oral and Maxillofacial Surgery, Nanjing Stomatological Hospital, Medical School of Nanjing University, Nanjing, China; 2Central Laboratory of Stomatology, Nanjing Stomatological Hospital, Medical School of Nanjing University, Nanjing, China; 3Key Laboratory of Flexible Electronics and Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, School of Pharmaceutical Sciences, Nanjing Tech University, Nanjing, China; 4Key Laboratory of Drug Metabolism and Pharmacokinetics, China Pharmaceutical University, Nanjing, China; 5School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China *These authors contributed equally to this work Background: Tumor microenvironment plays an important role in the chemoresistance of oral squamous cell carcinoma (OSCC. Hypoxia in the microenvironment is one of the important factors that contributes to OSCC chemoresistance; therefore overcoming hypoxia-mediated chemoresistance is one of the great challenges in clinical practice. Methods: In this study, we developed a drug delivery system based on Pt-loaded, polyethylene glycol-modified graphene quantum dots via chemical oxidation and covalent reaction. Results: Our results show that synthesized polyethylene glycol-graphene quantum dots-Pt (GPt is about 5 nm in diameter. GPt sensitizes OSCC cells to its treatment in both normoxia and hypoxia conditions. Inductively coupled plasma-mass spectrometry assay shows that GPt enhances Pt accumulation in cells, which leads to a notable increase of S phase cell cycle arrest and apoptosis of OSCC cells in both normoxia and hypoxic conditions. Finally, compared with free cisplatin, GPt exhibits a strong inhibitory effect on the tumor growth with less systemic drug toxicity in an OSCC xenograft mouse tumor model

Charge transport model in nanodielectric composites based on quantum tunneling mechanism and dual-level traps

Energy Technology Data Exchange (ETDEWEB)

Li, Guochang; Chen, George, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); School of Electronic and Computer Science, University of Southampton, Southampton SO17 1BJ (United Kingdom); Li, Shengtao, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China)

2016-08-08

Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loading concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.

The influence of anharmonic vibrations of the core to M2-transition between low-lying states in 115Sn

International Nuclear Information System (INIS)

Sy Savane, Y.

1995-12-01

The influence of the anharmonicity of the core vibration, on the magnetic transition 11/2 - 1 → 7/2 + 1 in 115 Sn have been investigated in the frame of the quasiparticle-phonon nuclear model. The model wave function includes a ''quasiparticle + two phonons'' component. The performed numerical calculations show that those effects cannot explain the strong reduction of the M2-transition observed in the experiment. A full agreement with the experimental value is obtained with g eff s = 0.42g free s . (author). 10 refs, 2 figs, 1 tab

Drastic fall-off of the thermal conductivity for disordered lattices in the limit of weak anharmonic interactions

International Nuclear Information System (INIS)

Huveneers, François

2013-01-01

We study the thermal conductivity, at fixed positive temperature, of a disordered lattice of harmonic oscillators, weakly coupled to each other through anharmonic potentials. The interaction is controlled by a small parameter ϵ > 0. We rigorously show, in two slightly different setups, that the conductivity has a non-perturbative origin. This means that it decays to zero faster than any polynomial in ϵ as ϵ → 0. It is then argued that this result extends to a disordered chain studied by Dhar and Lebowitz (2008 Phys. Rev. Lett. 100 134301), and to a classic spin chain recently investigated by Oganesyan, Pal and Huse (2009 Phys. Rev. B 80 115104). (paper)

Macroscopic quantum effects in the zero voltage state of the current biased Josephson junction

International Nuclear Information System (INIS)

Clarke, J.; Devoret, M.H.; Martinis, J.; Esteve, D.

1985-05-01

When a weak microwave current is applied to a current-biased Josephson tunnel junction in the thermal limit the escape rate from the zero voltage state is enhanced when the microwave frequency is near the plasma frequency of the junction. The resonance curve is markedly asymmetric because of the anharmonic properties of the potential well: this behavior is well explained by a computer simulation using a resistively shunted junction model. This phenomenon of resonant activation enables one to make in situ measurements of the capacitance and resistance shunting the junction, including contributions from the complex impedance presented by the current leads. For the relatively large area junctions studied in these experiments, the external capacitive loading was relatively unimportant, but the damping was entirely dominated by the external resistance

Loading Cd0.5Zn0.5S Quantum Dots onto Onion-Like Carbon Nanoparticles to Boost Photocatalytic Hydrogen Generation.

Science.gov (United States)

Zhou, Xiaolong; Wang, Xina; Feng, Xi; Zhang, Kun; Peng, Xiaoniu; Wang, Hanbin; Liu, Chunlei; Han, Yibo; Wang, Hao; Li, Quan

2017-07-12

Carbon dots (C dots, size < 10 nm) have been conventionally decorated onto semiconductor matrixes for photocatalytic H 2 evolution, but the efficiency is largely limited by the low loading ratio of the C dots on the photocatalyst. Here, we propose an inverse structure of Cd 0.5 Zn 0.5 S quantum dots (QDs) loaded onto the onionlike carbon (OLC) matrix for noble metal-free photocatalytic H 2 evolution. Cd 0.5 Zn 0.5 S QDs (6.9 nm) were uniformly distributed on an OLC (30 nm) matrix with both upconverted and downconverted photoluminescence property. Such an inverse structure allows the full optimization of the QD/OLC interfaces for effective energy transfer and charge separation, both of which contribute to efficient H 2 generation. An optimized H 2 generation rate of 2018 μmol/h/g (under the irradiation of visible light) and 58.6 μmol/h/g (under the irradiation of 550-900 nm light) was achieved in the Cd 0.5 Zn 0.5 S/OLC composite samples. The present work shows that using the OLC matrix in such a reverse construction is a promising strategy for noble metal-free solar hydrogen production.

Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

Science.gov (United States)

Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

2016-12-13

The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.

Effective harmonic oscillator description of anharmonic molecular ...

Indian Academy of Sciences (India)

Administrator

are carried out in HO basis, this study ought to pro- vide an insight into ... coupling are presented in Section 2 and the con- truction of VOHB is ..... quantum numbers of the target state. After initializing .... Computational facilities pro- vided by the ...

Quantum toboggans with two branch points

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav

2008-01-01

Roč. 372, č. 5 (2008), s. 584-590 ISSN 0375-9601 R&D Projects: GA ČR GA202/07/1307 Institutional research plan: CEZ:AV0Z10480505 Keywords : anharmonic-oscillators * mechanics * potentials Subject RIV: BE - Theoretical Physics Impact factor: 2.174, year: 2008

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

Quantum dots as mineral- and matrix-specific strain gages for bone biomechanical studies

Science.gov (United States)

Zhu, Peizhi; Xu, Jiadi; Morris, Michael; Ramamoorthy, Ayyalusamy; Sahar, Nadder; Kohn, David

2009-02-01

We report the use of quantum dots (Qdots) as strain gages in the study of bone biomechanics using solid state nuclear magnetic resonance (NMR) spectroscopy. We have developed solid state NMR sample cells for investigation of deformations of bone tissue components at loads up to several Mega Pascal. The size constraints of the NMR instrumentation limit the bone specimen diameter and length to be no greater than 2-3 mm and 30 mm respectively. Further, magic angle spinning (MAS) solid state NMR experiments require the use of non-metallic apparatus that can be rotated at kilohertz rates. These experimental constraints preclude the use of standard biomechanical measurement systems. In this paper we explore the use of quantum dot center of gravity measurement as a strain gage technology consistent with the constraints of solid state NMR. We use Qdots that bind calcium (625 nm emission) and collagen (705 nm emission) for measurement of strain in these components. Compressive loads are applied to a specimen in a cell through a fine pitch screw turned with a mini-torque wrench. Displacement is measured as changes in the positions of arrays of quantum dots on the surface of a specimen. Arrays are created by spotting the specimen with dilute suspensions of Qdots. Mineral labeling is achieved with 705 nm carboxylated dots and matrix labeling with 565 nm quantum dots conjugated to collagen I antibodies. After each load increment the new positions of the quantum dots are measured by fluorescence microscopy. Changes in Qdot center of gravity as a function of applied load can be measured with submicron accuracy.

The Quantum Socket: Wiring for Superconducting Qubits - Part 1

Science.gov (United States)

McConkey, T. G.; Bejanin, J. H.; Rinehart, J. R.; Bateman, J. D.; Earnest, C. T.; McRae, C. H.; Rohanizadegan, Y.; Shiri, D.; Mariantoni, M.; Penava, B.; Breul, P.; Royak, S.; Zapatka, M.; Fowler, A. G.

Quantum systems with ten superconducting quantum bits (qubits) have been realized, making it possible to show basic quantum error correction (QEC) algorithms. However, a truly scalable architecture has not been developed yet. QEC requires a two-dimensional array of qubits, restricting any interconnection to external classical systems to the third axis. In this talk, we introduce an interconnect solution for solid-state qubits: The quantum socket. The quantum socket employs three-dimensional wires and makes it possible to connect classical electronics with quantum circuits more densely and accurately than methods based on wire bonding. The three-dimensional wires are based on spring-loaded pins engineered to insure compatibility with quantum computing applications. Extensive design work and machining was required, with focus on material quality to prevent magnetic impurities. Microwave simulations were undertaken to optimize the design, focusing on the interface between the micro-connector and an on-chip coplanar waveguide pad. Simulations revealed good performance from DC to 10 GHz and were later confirmed against experimental measurements.

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

Science.gov (United States)

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the

Reconsidering harmonic and anharmonic coherent states: Partial differential equations approach

Energy Technology Data Exchange (ETDEWEB)

Toutounji, Mohamad, E-mail: Mtoutounji@uaeu.ac.ae

2015-02-15

This article presents a new approach to dealing with time dependent quantities such as autocorrelation function of harmonic and anharmonic systems using coherent states and partial differential equations. The approach that is normally used to evaluate dynamical quantities involves formidable operator algebra. That operator algebra becomes insurmountable when employing Morse oscillator coherent states. This problem becomes even more complicated in case of Morse oscillator as it tends to exhibit divergent dynamics. This approach employs linear partial differential equations, some of which may be solved exactly and analytically, thereby avoiding the cumbersome noncommutative algebra required to manipulate coherent states of Morse oscillator. Additionally, the arising integrals while using the herein presented method feature stability and high numerical efficiency. The correctness, applicability, and utility of the above approach are tested by reproducing the partition and optical autocorrelation function of the harmonic oscillator. A closed-form expression for the equilibrium canonical partition function of the Morse oscillator is derived using its coherent states and partial differential equations. Also, a nonequilibrium autocorrelation function expression for weak electron–phonon coupling in condensed systems is derived for displaced Morse oscillator in electronic state. Finally, the utility of the method is demonstrated through further simplifying the Morse oscillator partition function or autocorrelation function expressions reported by other researchers in unevaluated form of second-order derivative exponential. Comparison with exact dynamics shows identical results.

Performance of an irreversible quantum Ericsson cooler at low temperature limit

International Nuclear Information System (INIS)

Wu Feng; Chen Lingen; Wu Shuang; Sun Fengrui

2006-01-01

The purpose of this paper is to investigate the effect of quantum properties of the working medium on the performance of an irreversible quantum Ericsson cooler with spin-1/2. The cooler is studied with the losses of heat resistance, heat leakage and internal irreversibility. The optimal relationship between the dimensionless cooling load R * versus the coefficient of performance ε for the irreversible quantum Ericsson cooler is derived. In particular, the performance characteristics of the cooler at the low temperature limit are discussed

"Plug-and-Play" potentials: Investigating quantum effects in (H2)2-Li+-benzene

Science.gov (United States)

D'Arcy, Jordan H.; Kolmann, Stephen J.; Jordan, Meredith J. T.

2015-08-01

Quantum and anharmonic effects are investigated in (H2)2-Li+-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H2 molecule to the H2-Li+-benzene complex increases the ZPE of the system by 5.6 kJ mol-1 to 17.6 kJ mol-1. This ZPE is 42% of the total electronic binding energy of (H2)2-Li+-benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H2 to H2-Li+-benzene is 7.7 kJ mol-1, compared to 12.4 kJ mol-1 for the first H2 molecule. Anharmonicity is found to be even more important when a second (and subsequent) H2 molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H2 molecules are found at larger distance from the Li+ ion and are more confined in the θ coordinate than in H2-Li+-benzene. They also show that both H2 molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H2 molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H2)2-Li+-benzene PESs are developed. These use a modified Shepard interpolation for the Li+-benzene and H2-Li+-benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H2-H2 interaction. Because of the neglect of three-body H2, H2, Li+ terms, both fragment PESs lead to overbinding of the second H2 molecule by 1.5 kJ mol-1. Probability density histograms, however, indicate that the wavefunctions for the two H2 molecules are effectively identical on the "full" and fragment PESs. This suggests that the 1.5 kJ mol-1 error is

"Plug-and-Play" potentials: Investigating quantum effects in (H2)2-Li(+)-benzene.

Science.gov (United States)

D'Arcy, Jordan H; Kolmann, Stephen J; Jordan, Meredith J T

2015-08-21

Quantum and anharmonic effects are investigated in (H2)2-Li(+)-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H2 molecule to the H2-Li(+)-benzene complex increases the ZPE of the system by 5.6 kJ mol(-1) to 17.6 kJ mol(-1). This ZPE is 42% of the total electronic binding energy of (H2)2-Li(+)-benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H2 to H2-Li(+)-benzene is 7.7 kJ mol(-1), compared to 12.4 kJ mol(-1) for the first H2 molecule. Anharmonicity is found to be even more important when a second (and subsequent) H2 molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H2 molecules are found at larger distance from the Li(+) ion and are more confined in the θ coordinate than in H2-Li(+)-benzene. They also show that both H2 molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H2 molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H2)2-Li(+)-benzene PESs are developed. These use a modified Shepard interpolation for the Li(+)-benzene and H2-Li(+)-benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H2-H2 interaction. Because of the neglect of three-body H2, H2, Li(+) terms, both fragment PESs lead to overbinding of the second H2 molecule by 1.5 kJ mol(-1). Probability density histograms, however, indicate that the wavefunctions for the two H2 molecules are effectively identical on the "full" and fragment PESs. This suggests that

Quantum driving of a two level system: quantum speed limit and superadiabatic protocols – an experimental investigation

International Nuclear Information System (INIS)

Malossi, N; Arimondo, E; Ciampini, D; Mannella, R; Bason, M G; Viteau, M; Morsch, O

2013-01-01

A fundamental requirement in quantum information processing and in many other areas of science is the capability of precisely controlling a quantum system by preparing a quantum state with the highest fidelity and/or in the fastest possible way. Here we present an experimental investigation of a two level system, characterized by a time-dependent Landau-Zener Hamiltonian, aiming to test general and optimal high-fidelity control protocols. The experiment is based on a Bose-Einstein condensate (BEC) loaded into an optical lattice, then accelerated, which provides a high degree of control over the experimental parameters. We implement generalized Landau-Zener sweeps, comparing them with the well-known linear Landau-Zener sweep. We drive the system from an initial state to a final state with fidelity close to unity in the shortest possible time (quantum brachistochrone), thus reaching the ultimate speed limit imposed by quantum mechanics. On the opposite extreme of the quantum control spectrum, the aim is not to minimize the total transition time but to maximize the adiabaticity during the time-evolution, the system being constrained to the adiabatic ground state at any time. We implement such transitionless superadiabatic protocols by an appropriate transformation of the Hamiltonian parameters. This transformation is general and independent of the physical system.

Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates

Directory of Open Access Journals (Sweden)

VLADIMIR M. PETRUSEVSKI

2000-06-01

Full Text Available Hofmann type clatharates are host-guest compounds with the general formula M(NH32M'(CN4·2G, in which M(NH32M'(CN4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.

The sufficient condition for an extremum in the classical action integral as an eingenvalue problem

International Nuclear Information System (INIS)

Hussein, M.S.; Pereira, J.G.

The sufficient condition for an extremum in the classical action integral is studied using Morse's theory. Applications to the classical harmonic and anharmonic oscillators are made. The analogy of the calculations to the quantum mechanical problems in one dimension is stressed. (Author) [pt

Work production of quantum rotor engines

Science.gov (United States)

Seah, Stella; Nimmrichter, Stefan; Scarani, Valerio

2018-04-01

We study the mechanical performance of quantum rotor heat engines in terms of common notions of work using two prototypical models: a mill driven by the heat flow from a hot to a cold mode, and a piston driven by the alternate heating and cooling of a single working mode. We evaluate the extractable work in terms of ergotropy, the kinetic energy associated to net directed rotation, as well as the intrinsic work based on the exerted torque under autonomous operation, and we compare them to the energy output for the case of an external dissipative load and for externally driven engine cycles. Our results connect work definitions from both physical and information-theoretical perspectives. In particular, we find that apart from signatures of angular momentum quantization, the ergotropy is consistent with the intuitive notion of work in the form of net directed motion. It also agrees with the energy output to an external load or agent under optimal conditions. This sets forth a consistent thermodynamical description of rotating quantum motors, flywheels, and clocks.

An inverted-geometry, high voltage polarized electron gun with UHV load lock

International Nuclear Information System (INIS)

Breidenbach, M.; Foss, M.; Hodgson, J.; Kulikov, A.; Odian, A.; Putallaz, G.; Rogers, H.; Schindler, R.; Skarpaas, K.; Zolotorev, M.

1994-01-01

The design of a high voltage electron source with a GaAs photocathode and a load lock system is described. The inverted high voltage structure of the gun permits a compact and simple design. Test results demonstrate that the load lock system provides a reliable way to achieve high quantum efficiency of the photocathode in a high voltage device. ((orig.))

Perturbation series at large orders in quantum mechanics and field theories: application to the problem of resummation

International Nuclear Information System (INIS)

Zinn-Justin, J.; Freie Univ. Berlin

1981-01-01

In this review I present a method to estimate the large order behavior of perturbation theory in quantum mechanics and field theory. The basic idea, due to Lipatov, is to relate the large order behavior to (in general complex) instanton contributions to the path integral representation of Green's functions. I explain the method first in the case of a simple integral and of the anharmonic oscillator and recover the results of Bender and Wu. I apply it then to the PHI 4 field theory. I study general potentials and boson field theories. I show, following Parisi, how the method can be generalized to theories with fermions. Finally I outline the implications of these results for the summability of the series. In particular I explain a method to sum divergent series based on a Borel transformation. In a last section I compare the larger order behavior predictions to actual series calculation. I present also some numerical examples of series summation. (orig.)

Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C

OpenAIRE

Blaha, Stephen

2002-01-01

We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

Science.gov (United States)

Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

2015-11-01

Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54 779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV , which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

A surface code quantum computer in silicon

Science.gov (United States)

Hill, Charles D.; Peretz, Eldad; Hile, Samuel J.; House, Matthew G.; Fuechsle, Martin; Rogge, Sven; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.

2015-01-01

The exceptionally long quantum coherence times of phosphorus donor nuclear spin qubits in silicon, coupled with the proven scalability of silicon-based nano-electronics, make them attractive candidates for large-scale quantum computing. However, the high threshold of topological quantum error correction can only be captured in a two-dimensional array of qubits operating synchronously and in parallel—posing formidable fabrication and control challenges. We present an architecture that addresses these problems through a novel shared-control paradigm that is particularly suited to the natural uniformity of the phosphorus donor nuclear spin qubit states and electronic confinement. The architecture comprises a two-dimensional lattice of donor qubits sandwiched between two vertically separated control layers forming a mutually perpendicular crisscross gate array. Shared-control lines facilitate loading/unloading of single electrons to specific donors, thereby activating multiple qubits in parallel across the array on which the required operations for surface code quantum error correction are carried out by global spin control. The complexities of independent qubit control, wave function engineering, and ad hoc quantum interconnects are explicitly avoided. With many of the basic elements of fabrication and control based on demonstrated techniques and with simulated quantum operation below the surface code error threshold, the architecture represents a new pathway for large-scale quantum information processing in silicon and potentially in other qubit systems where uniformity can be exploited. PMID:26601310

A surface code quantum computer in silicon.

Science.gov (United States)

Hill, Charles D; Peretz, Eldad; Hile, Samuel J; House, Matthew G; Fuechsle, Martin; Rogge, Sven; Simmons, Michelle Y; Hollenberg, Lloyd C L

2015-10-01

The exceptionally long quantum coherence times of phosphorus donor nuclear spin qubits in silicon, coupled with the proven scalability of silicon-based nano-electronics, make them attractive candidates for large-scale quantum computing. However, the high threshold of topological quantum error correction can only be captured in a two-dimensional array of qubits operating synchronously and in parallel-posing formidable fabrication and control challenges. We present an architecture that addresses these problems through a novel shared-control paradigm that is particularly suited to the natural uniformity of the phosphorus donor nuclear spin qubit states and electronic confinement. The architecture comprises a two-dimensional lattice of donor qubits sandwiched between two vertically separated control layers forming a mutually perpendicular crisscross gate array. Shared-control lines facilitate loading/unloading of single electrons to specific donors, thereby activating multiple qubits in parallel across the array on which the required operations for surface code quantum error correction are carried out by global spin control. The complexities of independent qubit control, wave function engineering, and ad hoc quantum interconnects are explicitly avoided. With many of the basic elements of fabrication and control based on demonstrated techniques and with simulated quantum operation below the surface code error threshold, the architecture represents a new pathway for large-scale quantum information processing in silicon and potentially in other qubit systems where uniformity can be exploited.

Covalent Coupling of Organophosphorus Hydrolase Loaded Quantum Dots to Carbon Nanotube/Au Nanocomposite for Enhanced Detection of Methyl Parathion

Energy Technology Data Exchange (ETDEWEB)

Du, Dan; Chen, Wenjuan; Zhang, Weiying; Liu, Deli; Li, Haibing; Lin, Yuehe

2010-02-15

An amperometric biosensor for highly selective and sensitive determination of methyl parathion (MP) was developed based on dual signal amplification: (1) a large amount of introduced enzyme on the electrode surface and (2) synergistic effects of nanoparticles towards enzymatic catalysis. The fabrication process includes (1) electrochemical deposition of gold nanoparticles by a multi-potential step technique at multiwalled carbon nanotube (MWCNT) film pre-cast on a glassy carbon electrode and (2) immobilization of methyl parathion degrading enzyme (MPDE) onto a modified electrode through CdTe quantum dots (CdTe QDs) covalent attachment. The introduced MWCNT and gold nanoparticles significantly increased the surface area and exhibited synergistic effects towards enzymatic catalysis. CdTe QDs are further used as carriers to load a large amount of enzyme. As a result of these two important enhancement factors, the proposed biosensor exhibited extremely sensitive, perfectly selective, and rapid response to methyl parathion in the absence of a mediator.

Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C Language

OpenAIRE

Blaha, Stephen

2002-01-01

We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

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

Quantum theory of phonon-mediated decoherence and relaxation of two-level systems in a structured electromagnetic reservoir

Science.gov (United States)

Roy, Chiranjeeb

In this thesis we study the role of nonradiative degrees of freedom on quantum optical properties of mesoscopic quantum dots placed in the structured electromagnetic reservoir of a photonic crystal. We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption lineshape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the "colored" electromagnetic vacuum of a photonic band gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. Phonon sidebands in an ordinary electromagnetic reservoir are recaptured in a simple model of optical phonons using a mean-field factorization of the atomic and lattice displacement operators. Our formalism is then used to treat the non-Markovian dynamics of the same system within the structured electromagnetic density of states of a photonic crystal. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to enhanced lifetime of a photon-atom bound state in a PBG by (i) dephasing and reducing the transition electric dipole moment of the atom and (ii) reducing the quantum mechanical overlap of the state vectors of the excited and ground state (polaronic shift). This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (break-up of phonons into lower energy phonons) and purely nonradiative decay. We demonstrate how these additional damping effects limit the extent of the polaronic (Franck-Condon) shift of

Validity of the cumulant method for a pulse nonlinear Kerr oscillator

International Nuclear Information System (INIS)

Grygiel, K.; Leonski, W.; Szlachetka, P.

1998-01-01

We study the dynamics of an anharmonic oscillator driven by a train of pulses. The cumulant expansion and quantum evolution operator approaches are presented and compared. The modifications introduced by quantum mechanics into the dynamics of classical systems which manifest chaos are a problem of great importance. It is known that quantization modifies the dynamics of classical system is usually studied by means of the equation for the Wigner function derived from the quantum Liouville equation. In Wigner's formulation of quantum mechanics we treat a quantum system in a 'classical way' including all their quantum features. And what is more, we can contrast the quantum and classical dynamics within the framework of one formalism. The problem is, that the equations for the Wigner functions are mathematically cumbersome and their analytic solutions for most nonlinear systems are unknown. However, instead of the equation for the Wigner function we can use the set of equations for statistical moments generated by our equation for the Wigner function. It is obvious that in this approach a quantum system is governed by an infinite set of equations. Therefore, for numerical reasons the set of equations for statistical moments has to be truncated at a finite number, which means approximating it. It is known that first cumulant approximation represents the classical dynamics. The second cumulant approximation adds the first quantum corrections to the classical dynamics. In this paper we compare some aspects of the cumulant method and the method used by Leonski and Tanas to study an anharmonic oscillator driven by a train of pulses. The Kerr oscillator model is the same ad that is discussed in an earlier paper albeit without the damping mechanism

Macroscopic Quantum Resonators (MAQRO): 2015 update

International Nuclear Information System (INIS)

Kaltenbaek, Rainer; Aspelmeyer, Markus; Kiesel, Nikolai; Barker, Peter F.; Bose, Sougato; Bassi, Angelo; Bateman, James; Bongs, Kai; Cruise, Adrian Michael; Braxmaier, Claus; Brukner, Caslav; Christophe, Bruno; Rodrigues, Manuel; Chwalla, Michael; Johann, Ulrich; Cohadon, Pierre-Francois; Heidmann, Antoine; Lambrecht, Astrid; Reynaud, Serge; Curceanu, Catalina; Dholakia, Kishan; Mazilu, Michael; Diosi, Lajos; Doeringshoff, Klaus; Peters, Achim; Ertmer, Wolfgang; Rasel, Ernst M.; Gieseler, Jan; Novotny, Lukas; Rondin, Loic; Guerlebeck, Norman; Herrmann, Sven; Laemmerzahl, Claus; Hechenblaikner, Gerald; Hossenfelder, Sabine; Kim, Myungshik; Milburn, Gerard J.; Mueller, Holger; Paternostro, Mauro; Pikovski, Igor; Pilan Zanoni, Andre; Riedel, Charles Jess; Roura, Albert; Schleich, Wolfgang P.; Schmiedmayer, Joerg; Schuldt, Thilo; Schwab, Keith C.; Tajmar, Martin; Tino, Guglielmo M.; Ulbricht, Hendrik; Ursin, Rupert; Vedral, Vlatko

2016-01-01

Do the laws of quantum physics still hold for macroscopic objects - this is at the heart of Schroedinger's cat paradox - or do gravitation or yet unknown effects set a limit for massive particles? What is the fundamental relation between quantum physics and gravity? Ground-based experiments addressing these questions may soon face limitations due to limited free-fall times and the quality of vacuum and microgravity. The proposed mission Macroscopic Quantum Resonators (MAQRO) may overcome these limitations and allow addressing such fundamental questions. MAQRO harnesses recent developments in quantum optomechanics, high-mass matter-wave interferometry as well as state-of-the-art space technology to push macroscopic quantum experiments towards their ultimate performance limits and to open new horizons for applying quantum technology in space. The main scientific goal is to probe the vastly unexplored 'quantum-classical' transition for increasingly massive objects, testing the predictions of quantum theory for objects in a size and mass regime unachievable in ground-based experiments. The hardware will largely be based on available space technology. Here, we present the MAQRO proposal submitted in response to the 4th Cosmic Vision call for a medium-sized mission (M4) in 2014 of the European Space Agency (ESA) with a possible launch in 2025, and we review the progress with respect to the original MAQRO proposal for the 3rd Cosmic Vision call for a medium-sized mission (M3) in 2010. In particular, the updated proposal overcomes several critical issues of the original proposal by relying on established experimental techniques from high-mass matter-wave interferometry and by introducing novel ideas for particle loading and manipulation. Moreover, the mission design was improved to better fulfill the stringent environmental requirements for macroscopic quantum experiments. (orig.)

Macroscopic Quantum Resonators (MAQRO): 2015 update

Energy Technology Data Exchange (ETDEWEB)

Kaltenbaek, Rainer [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Aspelmeyer, Markus; Kiesel, Nikolai [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Barker, Peter F.; Bose, Sougato [University College London, Department of Physics and Astronomy, London (United Kingdom); Bassi, Angelo [University of Trieste, Department of Physics, Trieste (Italy); INFN - Trieste Section, Trieste (Italy); Bateman, James [University of Swansea, Department of Physics, College of Science, Swansea (United Kingdom); Bongs, Kai; Cruise, Adrian Michael [University of Birmingham, School of Physics and Astronomy, Birmingham (United Kingdom); Braxmaier, Claus [University of Bremen, Center of Applied Space Technology and Micro Gravity (ZARM), Bremen (Germany); Institute of Space Systems, German Aerospace Center (DLR), Bremen (Germany); Brukner, Caslav [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Austrian Academy of Sciences, Institute of Quantum Optics and Quantum Information (IQOQI), Vienna (Austria); Christophe, Bruno; Rodrigues, Manuel [The French Aerospace Lab, ONERA, Chatillon (France); Chwalla, Michael; Johann, Ulrich [Airbus Defence and Space GmbH, Immenstaad (Germany); Cohadon, Pierre-Francois; Heidmann, Antoine; Lambrecht, Astrid; Reynaud, Serge [ENS-PSL Research University, Laboratoire Kastler Brossel, UPMC-Sorbonne Universites, CNRS, College de France, Paris (France); Curceanu, Catalina [Laboratori Nazionali di Frascati dell' INFN, Frascati (Italy); Dholakia, Kishan; Mazilu, Michael [University of St. Andrews, School of Physics and Astronomy, St. Andrews (United Kingdom); Diosi, Lajos [Wigner Research Center for Physics, P.O. Box 49, Budapest (Hungary); Doeringshoff, Klaus; Peters, Achim [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Berlin (Germany); Ertmer, Wolfgang; Rasel, Ernst M. [Leibniz Universitaet Hannover, Institut fuer Quantenoptik, Hannover (Germany); Gieseler, Jan; Novotny, Lukas; Rondin, Loic [ETH Zuerich, Photonics Laboratory, Zuerich (Switzerland); Guerlebeck, Norman; Herrmann, Sven; Laemmerzahl, Claus [University of Bremen, Center of Applied Space Technology and Micro Gravity (ZARM), Bremen (Germany); Hechenblaikner, Gerald [Airbus Defence and Space GmbH, Immenstaad (Germany); European Southern Observatory (ESO), Garching bei Muenchen (Germany); Hossenfelder, Sabine [KTH Royal Institute of Technology and Stockholm University, Nordita, Stockholm (Sweden); Kim, Myungshik [Imperial College London, QOLS, Blackett Laboratory, London (United Kingdom); Milburn, Gerard J. [University of Queensland, ARC Centre for Engineered Quantum Systems, Brisbane (Australia); Mueller, Holger [University of California, Department of Physics, Berkeley, CA (United States); Paternostro, Mauro [Queen' s University, Centre for Theoretical Atomic, Molecular and Optical Physics, School of Mathematics and Physics, Belfast (United Kingdom); Pikovski, Igor [Harvard-Smithsonian Center for Astrophysics, ITAMP, Cambridge, MA (United States); Pilan Zanoni, Andre [Airbus Defence and Space GmbH, Immenstaad (Germany); CERN - European Organization for Nuclear Research, EN-STI-TCD, Geneva (Switzerland); Riedel, Charles Jess [Perimeter Institute for Theoretical Physics, Waterloo, ON (Canada); Roura, Albert [Universitaet Ulm, Institut fuer Quantenphysik, Ulm (Germany); Schleich, Wolfgang P. [Universitaet Ulm, Institut fuer Quantenphysik, Ulm (Germany); Texas A and M University Institute for Advanced Study (TIAS), Institute for Quantum Science and Engineering (IQSE), and Department of Physics and Astronomy, College Station, TX (United States); Schmiedmayer, Joerg [Vienna University of Technology, Vienna Center for Quantum Science and Technology, Institute of Atomic and Subatomic Physics, Vienna (Austria); Schuldt, Thilo [Institute of Space Systems, German Aerospace Center (DLR), Bremen (Germany); Schwab, Keith C. [California Institute of Technology, Applied Physics, Pasadena, CA (United States); Tajmar, Martin [Technische Universitaet Dresden, Institut fuer Luft- und Raumfahrttechnik, Dresden (Germany); Tino, Guglielmo M. [Universita di Firenze, Dipartimento di Fisica e Astronomia and LENS, INFN, Sesto Fiorentino, Firenze (Italy); Ulbricht, Hendrik [University of Southampton, Physics and Astronomy, Southampton (United Kingdom); Ursin, Rupert [Austrian Academy of Sciences, Institute of Quantum Optics and Quantum Information (IQOQI), Vienna (Austria); Vedral, Vlatko [University of Oxford, Atomic and Laser Physics, Clarendon Laboratory, Oxford (United Kingdom); National University of Singapore, Center for Quantum Technologies, Singapore (SG)

2016-12-15

Do the laws of quantum physics still hold for macroscopic objects - this is at the heart of Schroedinger's cat paradox - or do gravitation or yet unknown effects set a limit for massive particles? What is the fundamental relation between quantum physics and gravity? Ground-based experiments addressing these questions may soon face limitations due to limited free-fall times and the quality of vacuum and microgravity. The proposed mission Macroscopic Quantum Resonators (MAQRO) may overcome these limitations and allow addressing such fundamental questions. MAQRO harnesses recent developments in quantum optomechanics, high-mass matter-wave interferometry as well as state-of-the-art space technology to push macroscopic quantum experiments towards their ultimate performance limits and to open new horizons for applying quantum technology in space. The main scientific goal is to probe the vastly unexplored 'quantum-classical' transition for increasingly massive objects, testing the predictions of quantum theory for objects in a size and mass regime unachievable in ground-based experiments. The hardware will largely be based on available space technology. Here, we present the MAQRO proposal submitted in response to the 4th Cosmic Vision call for a medium-sized mission (M4) in 2014 of the European Space Agency (ESA) with a possible launch in 2025, and we review the progress with respect to the original MAQRO proposal for the 3rd Cosmic Vision call for a medium-sized mission (M3) in 2010. In particular, the updated proposal overcomes several critical issues of the original proposal by relying on established experimental techniques from high-mass matter-wave interferometry and by introducing novel ideas for particle loading and manipulation. Moreover, the mission design was improved to better fulfill the stringent environmental requirements for macroscopic quantum experiments. (orig.)

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

Science.gov (United States)

Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

2015-07-14

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

Exploiting elastic anharmonicity in aluminum nitride matrix for phase-synchronous frequency reference generation

Science.gov (United States)

Ghatge, Mayur; Tabrizian, Roozbeh

2018-03-01

A matrix of aluminum-nitride (AlN) waveguides is acoustically engineered to realize electrically isolated phase-synchronous frequency references through nonlinear wave-mixing. AlN rectangular waveguides are cross-coupled through a periodically perforated plate that is engineered to have a wide acoustic bandgap around a desirable frequency ( f1≈509 MHz). While the coupling plate isolates the matrix from resonant vibrations of individual waveguide constituents at f1, it is transparent to the third-order harmonic waves (3f1) that are generated through nonlinear wave-mixing. Therefore, large-signal excitation of the f1 mode in a constituent waveguide generates acoustic waves at 3f1 with an efficiency defined by elastic anharmonicity of the AlN film. The phase-synchronous propagation of the third harmonic through the matrix is amplified by a high quality-factor resonance mode at f2≈1529 MHz, which is sufficiently close to 3f1 (f2 ≅ 3f1). Such an architecture enables realization of frequency-multiplied and phase-synchronous, yet electrically and spectrally isolated, references for multi-band/carrier and spread-spectrum wireless communication systems.

Analytic Debye-Grüneisen equation of state for a generalized Lennard-Jones solids

Institute of Scientific and Technical Information of China (English)

孙久勋; 吴强; 蔡灵仓; 经福谦

2003-01-01

The approximate method to treat the practical quantum anharmonic solids proposed by Hardy,Lacks and Shukla is reformulated with explicit physical meanings.It is shown that the quantum effect is important at low temperature,it can be treated in the harmonic framework; and the anharmonic effect is important at high temperature and tends to zero at low temperature,it can be treated by using a classical approximation.The alternative formulation is easier for various applications,and is applied to a Debye-Gruneisen solid with the generalized Lennard-Jones intermolecular interaction.The expressions for the Debye temperature and Gruneisen parameter as a function of volume are analytically derived.The analytic equation of state is applied to predict the thermodynamic properties of solid xenon at normal-pressure with the nearest-neighbour Lennard-Jones interaction,and is further applied to research the properties of solid xenon and krypton at high pressure by using an all-neighbour Lennard-Jones interaction.The theoretical results are in agreement with the experiments.

Quantum pattern recognition with multi-neuron interactions

Science.gov (United States)

Fard, E. Rezaei; Aghayar, K.; Amniat-Talab, M.

2018-03-01

We present a quantum neural network with multi-neuron interactions for pattern recognition tasks by a combination of extended classic Hopfield network and adiabatic quantum computation. This scheme can be used as an associative memory to retrieve partial patterns with any number of unknown bits. Also, we propose a preprocessing approach to classifying the pattern space S to suppress spurious patterns. The results of pattern clustering show that for pattern association, the number of weights (η ) should equal the numbers of unknown bits in the input pattern ( d). It is also remarkable that associative memory function depends on the location of unknown bits apart from the d and load parameter α.

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.

Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations.

Science.gov (United States)

Li, Pengfei; Soudackov, Alexander V; Hammes-Schiffer, Sharon

2018-02-28

The proton-coupled electron transfer (PCET) reaction catalyzed by soybean lipoxygenase has served as a prototype for understanding hydrogen tunneling in enzymes. Herein this PCET reaction is studied with mixed quantum mechanical/molecular mechanical (QM/MM) free energy simulations. The free energy surfaces are computed as functions of the proton donor-acceptor (C-O) distance and the proton coordinate, and the potential of mean force is computed as a function of the C-O distance, inherently including anharmonicity. The simulation results are used to calculate the kinetic isotope effects for the wild-type enzyme (WT) and the L546A/L754A double mutant (DM), which have been measured experimentally to be ∼80 and ∼700, respectively. The PCET reaction is found to be exoergic for WT and slightly endoergic for the DM, and the equilibrium C-O distance for the reactant is found to be ∼0.2 Å greater for the DM than for WT. The larger equilibrium distance for the DM, which is due mainly to less optimal substrate binding in the expanded binding cavity, is primarily responsible for its higher kinetic isotope effect. The calculated potentials of mean force are anharmonic and relatively soft at shorter C-O distances, allowing efficient thermal sampling of the shorter distances required for effective hydrogen tunneling. The primarily local electrostatic field at the transferring hydrogen is ∼100 MV/cm in the direction to facilitate proton transfer and increases dramatically as the C-O distance decreases. These simulations suggest that the overall protein environment is important for conformational sampling of active substrate configurations aligned for proton transfer, but the PCET reaction is influenced primarily by local electrostatic effects that facilitate conformational sampling of shorter proton donor-acceptor distances required for effective hydrogen tunneling.

An approach to global rovibrational analysis based on anharmonic ladder operators: Application to Hydrogen Selenide (H{sub 2}{sup 80}Se)

Energy Technology Data Exchange (ETDEWEB)

Alvarez-Bajo, O. [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain); Carvajal, M., E-mail: miguel.carvajal@dfa.uhu.es [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain); Perez-Bernal, F. [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain)

2012-01-02

Graphical abstract: Schematic diagram of a bent triatomic molecule, depicting the atom numbering, and molecular axis system. An algebraic approach to perform global rovibrational analysis is presented. Highlights: Black-Right-Pointing-Pointer Novel approach for a global rovibrational analysis of polyatomic molecules spectra. Black-Right-Pointing-Pointer One-dimensional vibron model limit combined with rotational degrees of freedom. Black-Right-Pointing-Pointer Phase space Hamiltonian written in terms of anharmonic ladder operators. Black-Right-Pointing-Pointer Algebraic calculations performed with a symmetry-adapted rovibrational basis. Black-Right-Pointing-Pointer Description of the rovibrational spectrum of H{sub 2}Se in the ground electronic state. - Abstract: An algebraic approach to perform global rovibrational analysis of molecular spectra is presented. The approach combines the one-dimensional limit of the vibron model with rotational degrees of freedom. The model is based on the expression of the phase space Hamiltonian in terms of anharmonic ladder operators and the use of a symmetry-adapted basis set given by the linear combination of products of local vibrational and rotational wavefunctions. As an example we model the rovibrational spectra of a bent triatomic molecule, providing a global analysis for vibrational bands up to polyad 12 and J{sub max} = 5 of Hydrogen Selenide (H{sub 2}Se). Satisfactory fits of vibrational and rovibrational energies are obtained. A prediction of 2579 rovibrational energies up to J Less-Than-Or-Slanted-Equal-To 5 and polyad 12 for the 140 lowest vibrational bands is also obtained. A possible extension of the model to reach spectroscopic quality results in larger molecular systems is also given.

The finite-temperature Gaussian effective potential from a variational principle

International Nuclear Information System (INIS)

Haugerud, H.; Ravndal, F.

1990-08-01

Writing the partition function for a scalar quantum field theory as a functional integral, it follows that the finite-temperature Gaussian effective potential is an upper limit to the free energy of the system. Explicit results are given for the anharmonic oscillator at finite temperature. 5 refs., 2 figs

Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H(+)-CO and N(2)-H(+)-N(2).

Science.gov (United States)

Terrill, Kasia; Nesbitt, David J

2010-08-01

Ab initio anharmonic transition frequencies are calculated for strongly coupled (i) asymmetric and (ii) symmetric proton stretching modes in the X-H(+)-X linear ionic hydrogen bonded complexes for OCHCO(+) and N(2)HN(2)(+). The optimized potential surface is calculated in these two coordinates for each molecular ion at CCSD(T)/aug-cc-pVnZ (n = 2-4) levels and extrapolated to the complete-basis-set limit (CBS). Slices through both 2D surfaces reveal a relatively soft potential in the asymmetric proton stretching coordinate at near equilibrium geometries, which rapidly becomes a double minimum potential with increasing symmetric proton acceptor center of mass separation. Eigenvalues are obtained by solution of the 2D Schrödinger equation with potential/kinetic energy coupling explicity taken into account, converged in a distributed Gaussian basis set as a function of grid density. The asymmetric proton stretch fundamental frequency for N(2)HN(2)(+) is predicted at 848 cm(-1), with strong negative anharmonicity in the progression characteristic of a shallow "particle in a box" potential. The corresponding proton stretch fundamental for OCHCO(+) is anomalously low at 386 cm(-1), but with a strong alternation in the vibrational spacing due to the presence of a shallow D(infinityh) transition state barrier (Delta = 398 cm(-1)) between the two equivalent minimum geometries. Calculation of a 2D dipole moment surface and transition matrix elements reveals surprisingly strong combination and difference bands with appreciable intensity throughout the 300-1500 cm(-1) region. Corrected for zero point (DeltaZPE) and thermal vibrational excitation (DeltaE(vib)) at 300 K, the single and double dissociation energies in these complexes are in excellent agreement with thermochemical gas phase ion data.

I, Quantum Robot: Quantum Mind control on a Quantum Computer

OpenAIRE

Zizzi, Paola

2008-01-01

The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.

Tunneling Kinetics and Nonadiabatic Proton-Coupled Electron Transfer in Proteins: The Effect of Electric Fields and Anharmonic Donor-Acceptor Interactions.

Science.gov (United States)

Salna, Bridget; Benabbas, Abdelkrim; Russo, Douglas; Champion, Paul M

2017-07-20

A proper description of proton donor-acceptor (D-A) distance fluctuations is crucial for understanding tunneling in proton-coupled electron transport (PCET). The typical harmonic approximation for the D-A potential results in a Gaussian probability distribution, which does not appropriately reflect the electronic repulsion forces that increase the energetic cost of sampling shorter D-A distances. Because these shorter distances are the primary channel for thermally activated tunneling, the analysis of tunneling kinetics depends sensitively on the inherently anharmonic nature of the D-A interaction. Thus, we have used quantum chemical calculations to account for the D-A interaction and developed an improved model for the analysis of experimental tunneling kinetics. Strong internal electric fields are also considered and found to contribute significantly to the compressive forces when the D-A distance distribution is positioned below the van der Waals contact distance. This model is applied to recent experiments on the wild type (WT) and a double mutant (DM) of soybean lipoxygenase-1 (SLO). The compressive force necessary to prepare the tunneling-active distribution in WT SLO is found to fall in the ∼ nN range, which greatly exceeds the measured values of molecular motor and protein unfolding forces. This indicates that ∼60-100 MV/cm electric fields, aligned along the D-A bond axis, must be generated by an enzyme conformational interconversion that facilitates the PCET tunneling reaction. Based on the absolute value of the measured tunneling rate, and using previously calculated values of the electronic matrix element, the population of this tunneling-active conformation is found to lie in the range 10 -5 -10 -7 , indicating this is a rare structural fluctuation that falls well below the detection threshold of recent ENDOR experiments. Additional analysis of the DM tunneling kinetics leads to a proposal that a disordered (high entropy) conformation could be

Quantum Cybernetics and Complex Quantum Systems Science - A Quantum Connectionist Exploration

OpenAIRE

Gonçalves, Carlos Pedro

2014-01-01

Quantum cybernetics and its connections to complex quantum systems science is addressed from the perspective of complex quantum computing systems. In this way, the notion of an autonomous quantum computing system is introduced in regards to quantum artificial intelligence, and applied to quantum artificial neural networks, considered as autonomous quantum computing systems, which leads to a quantum connectionist framework within quantum cybernetics for complex quantum computing systems. Sever...

Electrical and mechanical anharmonicities from NIR-VCD spectra of compounds exhibiting axial and planar chirality: the cases of (S)-2,3-pentadiene and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate.

Science.gov (United States)

Abbate, Sergio; Longhi, Giovanna; Gangemi, Fabrizio; Gangemi, Roberto; Superchi, Stefano; Caporusso, Anna Maria; Ruzziconi, Renzo

2011-10-01

The IR and Near infrared (NIR) vibrational circular dichroism (VCD) spectra of molecules endowed with noncentral chirality have been investigated. Data for fundamental, first, and second overtone regions of (S)-2,3-pentadiene, exhibiting axial chirality, and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate, exhibiting planar chirality have been measured and analyzed. The analysis of NIR and IR VCD spectra was based on the local-mode model and the use of density functional theory (DFT), providing mechanical and electrical anharmonic terms for all CH-bonds. The comparison of experimental and calculated spectra is satisfactory and allows one to monitor fine details in the asymmetric charge distribution in the molecules: these details consist in the harmonic frequencies, in the principal anharmonicity constants, in both the atomic polar and axial tensors and in their first and second derivatives with respect to the CH-stretching coordinates. Copyright © 2011 Wiley-Liss, Inc.

A Novel Algorithm of Quantum Random Walk in Server Traffic Control and Task Scheduling

Directory of Open Access Journals (Sweden)

Dong Yumin

2014-01-01

Full Text Available A quantum random walk optimization model and algorithm in network cluster server traffic control and task scheduling is proposed. In order to solve the problem of server load balancing, we research and discuss the distribution theory of energy field in quantum mechanics and apply it to data clustering. We introduce the method of random walk and illuminate what the quantum random walk is. Here, we mainly research the standard model of one-dimensional quantum random walk. For the data clustering problem of high dimensional space, we can decompose one m-dimensional quantum random walk into m one-dimensional quantum random walk. In the end of the paper, we compare the quantum random walk optimization method with GA (genetic algorithm, ACO (ant colony optimization, and SAA (simulated annealing algorithm. In the same time, we prove its validity and rationality by the experiment of analog and simulation.

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

Science.gov (United States)

Paul, Amit K; Hase, William L

2016-01-28

A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

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.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

Science.gov (United States)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Efficient Multiphoton Generation in Waveguide Quantum Electrodynamics

Science.gov (United States)

González-Tudela, A.; Paulisch, V.; Kimble, H. J.; Cirac, J. I.

2017-05-01

Engineering quantum states of light is at the basis of many quantum technologies such as quantum cryptography, teleportation, or metrology among others. Though, single photons can be generated in many scenarios, the efficient and reliable generation of complex single-mode multiphoton states is still a long-standing goal in the field, as current methods either suffer from low fidelities or small probabilities. Here we discuss several protocols which harness the strong and long-range atomic interactions induced by waveguide QED to efficiently load excitations in a collection of atoms, which can then be triggered to produce the desired multiphoton state. In order to boost the success probability and fidelity of each excitation process, atoms are used to both generate the excitations in the rest, as well as to herald the successful generation. Furthermore, to overcome the exponential scaling of the probability of success with the number of excitations, we design a protocol to merge excitations that are present in different internal atomic levels with a polynomial scaling.

Quantum games as quantum types

Science.gov (United States)

Delbecque, Yannick

In this thesis, we present a new model for higher-order quantum programming languages. The proposed model is an adaptation of the probabilistic game semantics developed by Danos and Harmer [DH02]: we expand it with quantum strategies which enable one to represent quantum states and quantum operations. Some of the basic properties of these strategies are established and then used to construct denotational semantics for three quantum programming languages. The first of these languages is a formalisation of the measurement calculus proposed by Danos et al. [DKP07]. The other two are new: they are higher-order quantum programming languages. Previous attempts to define a denotational semantics for higher-order quantum programming languages have failed. We identify some of the key reasons for this and base the design of our higher-order languages on these observations. The game semantics proposed in this thesis is the first denotational semantics for a lambda-calculus equipped with quantum types and with extra operations which allow one to program quantum algorithms. The results presented validate the two different approaches used in the design of these two new higher-order languages: a first one where quantum states are used through references and a second one where they are introduced as constants in the language. The quantum strategies presented in this thesis allow one to understand the constraints that must be imposed on quantum type systems with higher-order types. The most significant constraint is the fact that abstraction over part of the tensor product of many unknown quantum states must not be allowed. Quantum strategies are a new mathematical model which describes the interaction between classical and quantum data using system-environment dialogues. The interactions between the different parts of a quantum system are described using the rich structure generated by composition of strategies. This approach has enough generality to be put in relation with other

Tridiagonal PT-symmetric N-by-N Hamiltonians and a fine-tuning of their observability domains in the strongly non-Hermitian regime

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav

2007-01-01

Roč. 40, č. 43 (2007), s. 13131-13148 ISSN 1751-8113 R&D Projects: GA MŠk LC06002; GA ČR GA202/07/1307 Institutional research plan: CEZ:AV0Z10480505 Keywords : quantum-mechanics * pseudo-hermiticity * anharmonic-oscillators Subject RIV: BE - Theoretical Physics Impact factor: 1.680, year: 2007

Near-infrared fluorescent aza-BODIPY dye-loaded biodegradable polymeric nanoparticles for optical cancer imaging

International Nuclear Information System (INIS)

Hamon, Casey L.; Dorsey, Christopher L.; Özel, Tuğba; Barnes, Eugenia M.; Hudnall, Todd W.; Betancourt, Tania

2016-01-01

Nanoparticles are being readily investigated as carriers for the delivery of imaging and therapeutic agents for the detection, monitoring, and treatment of cancer and other diseases. In the present work, the preparation of biodegradable polymeric nanoparticles loaded with a near-infrared fluorescent aza-boron dipyrromethene (NIR-BODIPY) derivative, and their use as contrast agents for optical imaging in cancer are described. Nanoparticles were prepared by nanoprecipitation of amphiphilic block copolymers of poly(lactic acid) and poly(ethylene glycol). The size, morphology, dye loading, spectral properties, quantum yield, cytocompatibility, and in vitro NIR imaging potential of the nanoparticles in breast and ovarian cancer cells were evaluated. Spherical nanoparticles of 30–70 nm in diameter were loaded with 0.73 w/w% BODIPY derivative. At this loading, the dye presented a fluorescence quantum yield in the same order of magnitude as in solution. Nanoparticle suspensions at concentrations up to 580 μg/mL were cytocompatible to breast (MDA-MB-231) and ovarian (SKOV-3 and Caov-3) cancer cells after a four-hour incubation period. Fluorescence microscopy images demonstrated the ability of the nanoparticles to act as imaging agents in all three cell lines in as little as 1 hour. The results shown indicate the potential of these NIR-BODIPY-loaded nanoparticles as contrast agents for near-infrared optical imaging in cancer.Graphical abstract

Near-infrared fluorescent aza-BODIPY dye-loaded biodegradable polymeric nanoparticles for optical cancer imaging

Energy Technology Data Exchange (ETDEWEB)

Hamon, Casey L.; Dorsey, Christopher L. [Texas State University, Department of Chemistry and Biochemistry (United States); Özel, Tuğba [Texas State University, Materials Science, Engineering, and Commercialization Program (United States); Barnes, Eugenia M.; Hudnall, Todd W.; Betancourt, Tania, E-mail: tb26@txstate.edu [Texas State University, Department of Chemistry and Biochemistry (United States)

2016-07-15

Nanoparticles are being readily investigated as carriers for the delivery of imaging and therapeutic agents for the detection, monitoring, and treatment of cancer and other diseases. In the present work, the preparation of biodegradable polymeric nanoparticles loaded with a near-infrared fluorescent aza-boron dipyrromethene (NIR-BODIPY) derivative, and their use as contrast agents for optical imaging in cancer are described. Nanoparticles were prepared by nanoprecipitation of amphiphilic block copolymers of poly(lactic acid) and poly(ethylene glycol). The size, morphology, dye loading, spectral properties, quantum yield, cytocompatibility, and in vitro NIR imaging potential of the nanoparticles in breast and ovarian cancer cells were evaluated. Spherical nanoparticles of 30–70 nm in diameter were loaded with 0.73 w/w% BODIPY derivative. At this loading, the dye presented a fluorescence quantum yield in the same order of magnitude as in solution. Nanoparticle suspensions at concentrations up to 580 μg/mL were cytocompatible to breast (MDA-MB-231) and ovarian (SKOV-3 and Caov-3) cancer cells after a four-hour incubation period. Fluorescence microscopy images demonstrated the ability of the nanoparticles to act as imaging agents in all three cell lines in as little as 1 hour. The results shown indicate the potential of these NIR-BODIPY-loaded nanoparticles as contrast agents for near-infrared optical imaging in cancer.Graphical abstract.

Quantum information. Teleporation - cryptography - quantum computer

International Nuclear Information System (INIS)

Breuer, Reinhard

2010-01-01

The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view into the future of quantum optics. (HSI)

Insight into structural phase transitions from the decoupled anharmonic mode approximation.

Science.gov (United States)

Adams, Donat J; Passerone, Daniele

2016-08-03

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Quantum space and quantum completeness

Science.gov (United States)

Jurić, Tajron

2018-05-01

Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.

Quantum correlations in multipartite quantum systems

Science.gov (United States)

Jafarizadeh, M. A.; Heshmati, A.; Karimi, N.; Yahyavi, M.

2018-03-01

Quantum entanglement is the most famous type of quantum correlation between elements of a quantum system that has a basic role in quantum communication protocols like quantum cryptography, teleportation and Bell inequality detection. However, it has already been shown that various applications in quantum information theory do not require entanglement. Quantum discord as a new kind of quantum correlations beyond entanglement, is the most popular candidate for general quantum correlations. In this paper, first we find the entanglement witness in a particular multipartite quantum system which consists of a N-partite system in 2 n -dimensional space. Then we give an exact analytical formula for the quantum discord of this system. At the end of the paper, we investigate the additivity relation of the quantum correlation and show that this relation is satisfied for a N-partite system with 2 n -dimensional space.

Renormalisation in Quantum Mechanics, Quantum Instantons and Quantum Chaos

OpenAIRE

Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.

2001-01-01

We suggest how to construct non-perturbatively a renormalized action in quantum mechanics. We discuss similarties and differences with the standard effective action. We propose that the new quantum action is suitable to define and compute quantum instantons and quantum chaos.

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

OpenAIRE

Kröger, H.

2003-01-01

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

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)

Fundamental length in quantum theories with PT-symmetric Hamiltonians

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav

2009-01-01

Roč. 80, č. 4 (2009), 045022/1-045022/20 ISSN 1550-7998 R&D Projects: GA MŠk LC06002; GA ČR GA202/07/1307 Institutional research plan: CEZ:AV0Z10480505 Keywords : non-Hermitian Hamiltonians * anharmonic-oscillators * noncommutative space Subject RIV: BE - Theoretical Physics Impact factor: 4.922, year: 2009

Quantum symmetry in quantum theory

International Nuclear Information System (INIS)

Schomerus, V.

1993-02-01

Symmetry concepts have always been of great importance for physical problems like explicit calculations, classification or model building. More recently, new 'quantum symmetries' ((quasi) quantum groups) attracted much interest in quantum theory. It is shown that all these quantum symmetries permit a conventional formulation as symmetry in quantum mechanics. Symmetry transformations can act on the Hilbert space H of physical states such that the ground state is invariant and field operators transform covariantly. Models show that one must allow for 'truncation' in the tensor product of representations of a quantum symmetry. This means that the dimension of the tensor product of two representations of dimension σ 1 and σ 2 may be strictly smaller than σ 1 σ 2 . Consistency of the transformation law of field operators local braid relations leads us to expect, that (weak) quasi quantum groups are the most general symmetries in local quantum theory. The elements of the R-matrix which appears in these local braid relations turn out to be operators on H in general. It will be explained in detail how examples of field algebras with weak quasi quantum group symmetry can be obtained. Given a set of observable field with a finite number of superselection sectors, a quantum symmetry together with a complete set of covariant field operators which obey local braid relations are constructed. A covariant transformation law for adjoint fields is not automatic but will follow when the existence of an appropriate antipode is assumed. At the example of the chiral critical Ising model, non-uniqueness of the quantum symmetry will be demonstrated. Generalized quantum symmetries yield examples of gauge symmetries in non-commutative geometry. Quasi-quantum planes are introduced as the simplest examples of quasi-associative differential geometry. (Weak) quasi quantum groups can act on them by generalized derivations much as quantum groups do in non-commutative (differential-) geometry

Asymptotic solvability of an imaginary cubic oscillator with spikes

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav; Gemperle, F.; Mustafa, O.

2002-01-01

Roč. 35, č. 27 (2002), s. 5781-5793 ISSN 0305-4470 R&D Projects: GA AV ČR IAA1048004; GA ČR GA203/00/1025 Institutional research plan: CEZ:AV0Z1048901 Keywords : quantum-mechanics * anharmonic-oscillators * perturbation-theory Subject RIV: BE - Theoretical Physics Impact factor: 1.406, year: 2002

Quantum information. Teleportation - cryptography - quantum computer

International Nuclear Information System (INIS)

Koenneker, Carsten

2012-01-01

The following topics are dealt with: Reality in the test facility, quantum teleportation, the reality of quanta, interaction-free quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view in the future of quantum optics. (HSI)

Quantumness-generating capability of quantum dynamics

Science.gov (United States)

Li, Nan; Luo, Shunlong; Mao, Yuanyuan

2018-04-01

We study quantumness-generating capability of quantum dynamics, where quantumness refers to the noncommutativity between the initial state and the evolving state. In terms of the commutator of the square roots of the initial state and the evolving state, we define a measure to quantify the quantumness-generating capability of quantum dynamics with respect to initial states. Quantumness-generating capability is absent in classical dynamics and hence is a fundamental characteristic of quantum dynamics. For qubit systems, we present an analytical form for this measure, by virtue of which we analyze several prototypical dynamics such as unitary dynamics, phase damping dynamics, amplitude damping dynamics, and random unitary dynamics (Pauli channels). Necessary and sufficient conditions for the monotonicity of quantumness-generating capability are also identified. Finally, we compare these conditions for the monotonicity of quantumness-generating capability with those for various Markovianities and illustrate that quantumness-generating capability and quantum Markovianity are closely related, although they capture different aspects of quantum dynamics.

Quantum entanglement and quantum teleportation

International Nuclear Information System (INIS)

Shih, Y.H.

2001-01-01

One of the most surprising consequences of quantum mechanics is the entanglement of two or more distance particles. The ''ghost'' interference and the ''ghost'' image experiments demonstrated the astonishing nonlocal behavior of an entangled photon pair. Even though we still have questions in regard to fundamental issues of the entangled quantum systems, quantum entanglement has started to play important roles in quantum information and quantum computation. Quantum teleportation is one of the hot topics. We have demonstrated a quantum teleportation experiment recently. The experimental results proved the working principle of irreversibly teleporting an unknown arbitrary quantum state from one system to another distant system by disassembling into and then later reconstructing from purely classical information and nonclassical EPR correlations. The distinct feature of this experiment is that the complete set of Bell states can be distinguished in the Bell state measurement. Teleportation of a quantum state can thus occur with certainty in principle. (orig.)

Quantum ensembles of quantum classifiers.

Science.gov (United States)

Schuld, Maria; Petruccione, Francesco

2018-02-09

Quantum machine learning witnesses an increasing amount of quantum algorithms for data-driven decision making, a problem with potential applications ranging from automated image recognition to medical diagnosis. Many of those algorithms are implementations of quantum classifiers, or models for the classification of data inputs with a quantum computer. Following the success of collective decision making with ensembles in classical machine learning, this paper introduces the concept of quantum ensembles of quantum classifiers. Creating the ensemble corresponds to a state preparation routine, after which the quantum classifiers are evaluated in parallel and their combined decision is accessed by a single-qubit measurement. This framework naturally allows for exponentially large ensembles in which - similar to Bayesian learning - the individual classifiers do not have to be trained. As an example, we analyse an exponentially large quantum ensemble in which each classifier is weighed according to its performance in classifying the training data, leading to new results for quantum as well as classical machine learning.

Quantum computer games: quantum minesweeper

Science.gov (United States)

Gordon, Michal; Gordon, Goren

2010-07-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

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

Quantum chemical evaluation for the stability of liquid sodium containing titanium nanoparticles

International Nuclear Information System (INIS)

Suzuki, Ai; Inaba, Kenji; Ishizawa, Yukie; Miura, Ryuji; Hatakeyama, Nozomu; Miyamoto, Akira; Saito, Jun-ichi; Ara, Kuniaki

2015-01-01

Recently, liquid sodium containing titanium nanoparticles (LSnanop) have attracted considerable attention. In this study, suspension state of Ti nanoparticle in liquid sodium was quantum chemically evaluated. The atomic interaction between Ti nanoparticles and sodium atoms in the liquid sodium medium was investigated. There were some literatures which gained quantum chemical insight into a nanoparticle with the surrounding sodium atom. However, liquid sodium medium itself together with a Ti nanoparticle under the realistic temperature has not yet been investigated theoretically. To overcome the problem of conventional theoretical method, we applied computationally low-load Tight Binding Quantum Chemical Molecular Dynamics (TB-QCMD) calculation method to investigate the suspension state of the Ti nanoparticle in liquid sodium metal. (author)

Quantum control limited by quantum decoherence

International Nuclear Information System (INIS)

Xue, Fei; Sun, C. P.; Yu, S. X.

2006-01-01

We describe quantum controllability under the influences of the quantum decoherence induced by the quantum control itself. It is shown that, when the controller is considered as a quantum system, it will entangle with its controlled system and then cause quantum decoherence in the controlled system. In competition with this induced decoherence, the controllability will be limited by some uncertainty relation in a well-armed quantum control process. In association with the phase uncertainty and the standard quantum limit, a general model is studied to demonstrate the possibility of realizing a decoherence-free quantum control with a finite energy within a finite time. It is also shown that if the operations of quantum control are to be determined by the initial state of the controller, then due to the decoherence which results from the quantum control itself, there exists a low bound for quantum controllability

Anomalous phase behavior and apparent anharmonicity of the pump-probe signal in a two-dimensional harmonic potential system

International Nuclear Information System (INIS)

Taneichi, T.; Kobayashi, T.

2007-01-01

Discussion on wavelength dependent 'anharmonic' effects in a pump-probe signal for a system of wavepacket on one- and two-dimensional harmonic potentials was given. The Fourier power spectrum of the signal, calculated for a model composed of a three-state electronic system coupled to a set of displaced harmonic oscillators, depends on the pulse duration. Condition under which the wavepacket motion in the harmonic potential substantially deviates from that of the classical point mass is derived. The Fourier power spectrum has enhanced components with frequencies of harmonics even in a system composed of ideally harmonic potentials. Utility of the Fourier analysis of the spectrum for clarification of the squeezed molecular vibrational state is discussed. Calculated oscillatory behavior in phase of a pump-probe signal, as a function of probe frequency, was discussed in terms of a two-dimensional effect on a pump-probe signal

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

From quantum coherence to quantum correlations

Science.gov (United States)

Sun, Yuan; Mao, Yuanyuan; Luo, Shunlong

2017-06-01

In quantum mechanics, quantum coherence of a state relative to a quantum measurement can be identified with the quantumness that has to be destroyed by the measurement. In particular, quantum coherence of a bipartite state relative to a local quantum measurement encodes quantum correlations in the state. If one takes minimization with respect to the local measurements, then one is led to quantifiers which capture quantum correlations from the perspective of coherence. In this vein, quantum discord, which quantifies the minimal correlations that have to be destroyed by quantum measurements, can be identified as the minimal coherence, with the coherence measured by the relative entropy of coherence. To advocate and formulate this idea in a general context, we first review coherence relative to Lüders measurements which extends the notion of coherence relative to von Neumann measurements (or equivalently, orthonomal bases), and highlight the observation that quantum discord arises as minimal coherence through two prototypical examples. Then, we introduce some novel measures of quantum correlations in terms of coherence, illustrate them through examples, investigate their fundamental properties and implications, and indicate their applications to quantum metrology.

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.

Duality Quantum Information and Duality Quantum Communication

International Nuclear Information System (INIS)

Li, C. Y.; Wang, W. Y.; Wang, C.; Song, S. Y.; Long, G. L.

2011-01-01

Quantum mechanical systems exhibit particle wave duality property. This duality property has been exploited for information processing. A duality quantum computer is a quantum computer on the move and passing through a multi-slits. It offers quantum wave divider and quantum wave combiner operations in addition to those allowed in an ordinary quantum computer. It has been shown that all linear bounded operators can be realized in a duality quantum computer, and a duality quantum computer with n qubits and d-slits can be realized in an ordinary quantum computer with n qubits and a qudit in the so-called duality quantum computing mode. The quantum particle-wave duality can be used in providing secure communication. In this paper, we will review duality quantum computing and duality quantum key distribution.

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)

Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol.

Science.gov (United States)

Grabska, Justyna; Czarnecki, Mirosław A; Beć, Krzysztof B; Ozaki, Yukihiro

2017-10-19

In this work, we studied methanol and its deuterated derivatives (CH 3 OH, CH 3 OD, CD 3 OH, CD 3 OD) by NIR spectroscopy and anharmonic quantum chemical calculations. Vibrational bands corresponding to up to three quanta transitions (first and second overtones, binary and ternary combination modes) were predicted by the use of the VPT2 route. The accuracy of prediction of NIR modes was evaluated through density functional theory (DFT) with selected density functionals and basis sets. On the basis of the theoretical NIR spectra, detailed band assignments for all studied molecules were proposed. It was found that the pattern of bands in NIR spectra of deuterated methanols can be used for identification of isotopically equalized forms. Calculations of NIR spectra of all possible forms of CXXXOX (X = H, D) molecules demonstrated that the isotopic contamination can be identified due to a coexistence of bands specific to OH and OD groups. Also, bands from partially deuterated methyl groups can be distinguished in NIR spectra. Since the VPT2 framework is known to be sensitive to inaccuracy in the case of highly anharmonic modes, we obtained an independent insight by numerical solving of the time-independent Schrödinger equation corresponding to the O-X stretching mode scanned within -0.4 to 2.0 Å over a dense grid of 0.005 Å. This way the energies of vibrational levels of the CX1X2X3OX4 (X = H, D) isotopomers and the corresponding transition frequencies were obtained with high accuracy (<0.1 cm -1 ). The change in normal coordinate influences the reduced mass of the oscillator and thus its frequency. Our results lead to a conclusion that the effect of deuterization of the methyl group introduces a very specific and consistent frequency shift of the first overtone of the O-X stretching mode depending on the substitution of X1, X2, or X3 positions (<2 cm -1 ). However, the pattern of this shift is not reproduced accurately and is also largely overestimated by VPT2

Harmonic balance approach to the periodic solutions of the (an)harmonic relativistic oscillator

International Nuclear Information System (INIS)

Belendez, Augusto; Pascual, Carolina

2007-01-01

The first-order harmonic balance method via the first Fourier coefficient is used to construct two approximate frequency-amplitude relations for the relativistic oscillator for which the nonlinearity (anharmonicity) is a relativistic effect due to the time line dilation along the world line. Making a change of variable, a new nonlinear differential equation is obtained and two procedures are used to approximately solve this differential equation. In the first the differential equation is rewritten in a form that does not contain a square-root expression, while in the second the differential equation is solved directly. The approximate frequency obtained using the second procedure is more accurate than the frequency obtained with the first due to the fact that, in the second procedure, application of the harmonic balance method produces an infinite set of harmonics, while in the first procedure only two harmonics are produced. Both approximate frequencies are valid for the complete range of oscillation amplitudes, and excellent agreement of the approximate frequencies with the exact one are demonstrated and discussed. The discrepancy between the first-order approximate frequency obtained by means of the second procedure and the exact frequency never exceeds 1.6%. We also obtained the approximate frequency by applying the second-order harmonic balance method and in this case the relative error is as low 0.31% for all the range of values of amplitude of oscillation A

Quantum Computation and Quantum Spin Dynamics

NARCIS (Netherlands)

Raedt, Hans De; Michielsen, Kristel; Hams, Anthony; Miyashita, Seiji; Saito, Keiji

2001-01-01

We analyze the stability of quantum computations on physically realizable quantum computers by simulating quantum spin models representing quantum computer hardware. Examples of logically identical implementations of the controlled-NOT operation are used to demonstrate that the results of a quantum

Functionalized graphene quantum dots loaded with free radicals combined with liquid chromatography and tandem mass spectrometry to screen radical scavenging natural antioxidants from Licorice and Scutellariae.

Science.gov (United States)

Wang, Guoying; Niu, XiuLi; Shi, Gaofeng; Chen, Xuefu; Yao, Ruixing; Chen, Fuwen

2014-12-01

A novel screening method was developed for the detection and identification of radical scavenging natural antioxidants based on a free radical reaction combined with liquid chromatography with tandem mass spectrometry. Functionalized graphene quantum dots were prepared for loading free radicals in the complex screening system. The detection was performed with and without a preliminary exposure of the samples to specific free radicals on the functionalized graphene quantum dots, which can facilitate charge transfer between free radicals and antioxidants. The difference in chromatographic peak areas was used to identify potential antioxidants. This is a novel approach to simultaneously evaluate the antioxidant power of a component versus a free radical, and to identify it in a vegetal matrix. The structures of the antioxidants in the samples were identified using tandem mass spectrometry and comparison with standards. Fourteen compounds were found to possess potential antioxidant activity, and their free radical scavenging capacities were investigated. The order of scavenging capacity of 14 compounds was compared according to their free radical scavenging rate. 4',5,6,7-Tetrahydroxyflavone (radical scavenging rate: 0.05253 mL mg(-1) s(-1) ) showed the strongest capability for scavenging free radicals. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

What is quantum in quantum randomness?

Science.gov (United States)

Grangier, P; Auffèves, A

2018-07-13

It is often said that quantum and classical randomness are of different nature, the former being ontological and the latter epistemological. However, so far the question of 'What is quantum in quantum randomness?', i.e. what is the impact of quantization and discreteness on the nature of randomness, remains to be answered. In a first part, we make explicit the differences between quantum and classical randomness within a recently proposed ontology for quantum mechanics based on contextual objectivity. In this view, quantum randomness is the result of contextuality and quantization. We show that this approach strongly impacts the purposes of quantum theory as well as its areas of application. In particular, it challenges current programmes inspired by classical reductionism, aiming at the emergence of the classical world from a large number of quantum systems. In a second part, we analyse quantum physics and thermodynamics as theories of randomness, unveiling their mutual influences. We finally consider new technological applications of quantum randomness that have opened up in the emerging field of quantum thermodynamics.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Quantum robots and quantum computers

Energy Technology Data Exchange (ETDEWEB)

Benioff, P.

1998-07-01

Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

Configuration space Faddeev calculations

International Nuclear Information System (INIS)

Payne, G.L.; Klink, W.H.; Polyzou, W.N.

1992-12-01

The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei and nucleons. This research program consists of a careful theoretical study of few-body systems and methods for modeling these systems. During the past year several aspects of this program were completed. Brief summaries are given of work on the following topics: The relativistic three quark problem; the relativistic Balian-Brezin method; spin in light front quantum mechanical models; proton-deutron scattering and reactions; point form relativistic quantum mechanics of constituents; solutions of quantum mechanical anharmonic oscillators; shift operators and the U(N) multiplicity problem

Quantum relativity theory and quantum space-time

International Nuclear Information System (INIS)

Banai, M.

1984-01-01

A quantum relativity theory formulated in terms of Davis' quantum relativity principle is outlined. The first task in this theory as in classical relativity theory is to model space-time, the arena of natural processes. It is shown that the quantum space-time models of Banai introduced in another paper is formulated in terms of Davis's quantum relativity. The recently proposed classical relativistic quantum theory of Prugovecki and his corresponding classical relativistic quantum model of space-time open the way to introduce, in a consistent way, the quantum space-time model (the quantum substitute of Minkowski space) of Banai proposed in the paper mentioned. The goal of quantum mechanics of quantum relativistic particles living in this model of space-time is to predict the rest mass system properties of classically relativistic (massive) quantum particles (''elementary particles''). The main new aspect of this quantum mechanics is that it provides a true mass eigenvalue problem, and that the excited mass states of quantum relativistic particles can be interpreted as elementary particles. The question of field theory over quantum relativistic model of space-time is also discussed. Finally it is suggested that ''quarks'' should be considered as quantum relativistic particles. (author)

Quantum Correlations Evolution Asymmetry in Quantum Channels

International Nuclear Information System (INIS)

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

2017-01-01

It was demonstrated that the entanglement evolution of a specially designed quantum state in the bistochastic channel is asymmetric. In this work, we generalize the study of the quantum correlations, including entanglement and quantum discord, evolution asymmetry to various quantum channels. We found that the asymmetry of entanglement and quantum discord only occurs in some special quantum channels, and the behavior of the entanglement evolution may be quite different from the behavior of the quantum discord evolution. To quantum entanglement, in some channels it decreases monotonously with the increase of the quantum channel intensity. In some other channels, when we increase the intensity of the quantum channel, it decreases at first, then keeps zero for some time, and then rises up. To quantum discord, the evolution becomes more complex and you may find that it evolutes unsmoothly at some points. These results illustrate the strong dependence of the quantum correlations evolution on the property of the quantum channels. (paper)

Quantum Secure Dialogue with Quantum Encryption

International Nuclear Information System (INIS)

Ye Tian-Yu

2014-01-01

How to solve the information leakage problem has become the research focus of quantum dialogue. In this paper, in order to overcome the information leakage problem in quantum dialogue, a novel approach for sharing the initial quantum state privately between communicators, i.e., quantum encryption sharing, is proposed by utilizing the idea of quantum encryption. The proposed protocol uses EPR pairs as the private quantum key to encrypt and decrypt the traveling photons, which can be repeatedly used after rotation. Due to quantum encryption sharing, the public announcement on the state of the initial quantum state is omitted, thus the information leakage problem is overcome. The information-theoretical efficiency of the proposed protocol is nearly 100%, much higher than previous information leakage resistant quantum dialogue protocols. Moreover, the proposed protocol only needs single-photon measurements and nearly uses single photons as quantum resource so that it is convenient to implement in practice. (general)

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

Quantum Computer Games: Quantum Minesweeper

Science.gov (United States)

Gordon, Michal; Gordon, Goren

2010-01-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

Thiobenzamide: Structure of a free molecule as studied by gas electron diffraction and quantum chemical calculations

Science.gov (United States)

Kolesnikova, Inna N.; Putkov, Andrei E.; Rykov, Anatolii N.; Shishkov, Igor F.

2018-06-01

The equilibrium (re) molecular structure of thiobenzamide along with rh1 structure has been determined in gas phase using gas electron-diffraction (GED) at about 127 °C and quantum-chemical calculations (QC). Rovibrational distance corrections to the thermal averaged GED structure have been computed with anharmonic force constants obtained at the MP2/cc-pVTZ level of theory. According to the results of GED and QC thiobenzamide exists as mixture of two non-planar enantiomers of C1 symmetry. The selected equilibrium geometrical parameters of thiobenzamide (re, Å and ∠e, deg) are the following: (Cdbnd S) = 1.641(4), (Csbnd N) = 1.352(2), (Csbnd C) = 1.478(9), (Cdbnd C)av = 1.395(2), CCN = 114.7(5), CCS = 123.4(5), C2C1C7S = 31(4), C6C1C7N = 29(4). The structure of thiobenzamide in the gas phase is markedly different to that in the literature for the single crystal. The differences between the gas and the solid structures are ascribed to the presence of intermolecular hydrogen bonding in the solid phase.

Quantum Chess: Making Quantum Phenomena Accessible

Science.gov (United States)

Cantwell, Christopher

Quantum phenomena have remained largely inaccessible to the general public. There tends to be a scare factor associated with the word ``Quantum''. This is in large part due to the alien nature of phenomena such as superposition and entanglement. However, Quantum Computing is a very active area of research and one day we will have games that run on those quantum computers. Quantum phenomena such as superposition and entanglement will seem as normal as gravity. Is it possible to create such games today? Can we make games that are built on top of a realistic quantum simulation and introduce players of any background to quantum concepts in a fun and mentally stimulating way? One of the difficulties with any quantum simulation run on a classical computer is that the Hilbert space grows exponentially, making simulations of an appreciable size physically impossible due largely to memory restrictions. Here we will discuss the conception and development of Quantum Chess, and how to overcome some of the difficulties faced. We can then ask the question, ``What's next?'' What are some of the difficulties Quantum Chess still faces, and what is the future of quantum games?

Quantum group gauge theory on quantum spaces

International Nuclear Information System (INIS)

Brzezinski, T.; Majid, S.

1993-01-01

We construct quantum group-valued canonical connections on quantum homogeneous spaces, including a q-deformed Dirac monopole on the quantum sphere of Podles quantum differential coming from the 3-D calculus of Woronowicz on SU q (2). The construction is presented within the setting of a general theory of quantum principal bundles with quantum group (Hopf algebra) fiber, associated quantum vector bundles and connection one-forms. Both the base space (spacetime) and the total space are non-commutative algebras (quantum spaces). (orig.)

Quantum signature scheme for known quantum messages

International Nuclear Information System (INIS)

Kim, Taewan; Lee, Hyang-Sook

2015-01-01

When we want to sign a quantum message that we create, we can use arbitrated quantum signature schemes which are possible to sign for not only known quantum messages but also unknown quantum messages. However, since the arbitrated quantum signature schemes need the help of a trusted arbitrator in each verification of the signature, it is known that the schemes are not convenient in practical use. If we consider only known quantum messages such as the above situation, there can exist a quantum signature scheme with more efficient structure. In this paper, we present a new quantum signature scheme for known quantum messages without the help of an arbitrator. Differing from arbitrated quantum signature schemes based on the quantum one-time pad with the symmetric key, since our scheme is based on quantum public-key cryptosystems, the validity of the signature can be verified by a receiver without the help of an arbitrator. Moreover, we show that our scheme provides the functions of quantum message integrity, user authentication and non-repudiation of the origin as in digital signature schemes. (paper)

Expected number of quantum channels in quantum networks

Science.gov (United States)

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

2015-07-01

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

Blind Quantum Signature with Blind Quantum Computation

Science.gov (United States)

Li, Wei; Shi, Ronghua; Guo, Ying

2017-04-01

Blind quantum computation allows a client without quantum abilities to interact with a quantum server to perform a unconditional secure computing protocol, while protecting client's privacy. Motivated by confidentiality of blind quantum computation, a blind quantum signature scheme is designed with laconic structure. Different from the traditional signature schemes, the signing and verifying operations are performed through measurement-based quantum computation. Inputs of blind quantum computation are securely controlled with multi-qubit entangled states. The unique signature of the transmitted message is generated by the signer without leaking information in imperfect channels. Whereas, the receiver can verify the validity of the signature using the quantum matching algorithm. The security is guaranteed by entanglement of quantum system for blind quantum computation. It provides a potential practical application for e-commerce in the cloud computing and first-generation quantum computation.

Quantum memory for images: A quantum hologram

International Nuclear Information System (INIS)

Vasilyev, Denis V.; Sokolov, Ivan V.; Polzik, Eugene S.

2008-01-01

Matter-light quantum interface and quantum memory for light are important ingredients of quantum information protocols, such as quantum networks, distributed quantum computation, etc. [P. Zoller et al., Eur. Phys. J. D 36, 203 (2005)]. In this paper we present a spatially multimode scheme for quantum memory for light, which we call a quantum hologram. Our approach uses a multiatom ensemble which has been shown to be efficient for a single spatial mode quantum memory. Due to the multiatom nature of the ensemble and to the optical parallelism it is capable of storing many spatial modes, a feature critical for the present proposal. A quantum hologram with the fidelity exceeding that of classical hologram will be able to store quantum features of an image, such as multimode superposition and entangled quantum states, something that a standard hologram is unable to achieve

Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems.

Science.gov (United States)

Garashchuk, Sophya; Rassolov, Vitaly A

2008-07-14

Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.

Bell-state generation on remote superconducting qubits with dark photons

Science.gov (United States)

Hua, Ming; Tao, Ming-Jie; Alsaedi, Ahmed; Hayat, Tasawar; Wei, Hai-Rui; Deng, Fu-Guo

2018-06-01

We present a scheme to generate the Bell state deterministically on remote transmon qubits coupled to different 1D superconducting resonators connected by a long superconducting transmission line. Using the coherent evolution of the entire system in the all-resonance regime, the transmission line need not to be populated with microwave photons which can robust against the long transmission line loss. This lets the scheme more applicable to the distributed quantum computing on superconducting quantum circuit. Besides, the influence from the small anharmonicity of the energy levels of the transmon qubits can be ignored safely.

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.

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

Finite-size fluctuations and photon statistics near the polariton condensation transition in a single-mode microcavity

International Nuclear Information System (INIS)

Eastham, P. R.; Littlewood, P. B.

2006-01-01

We consider polariton condensation in a generalized Dicke model, describing a single-mode cavity containing quantum dots, and extend our previous mean-field theory to allow for finite-size fluctuations. Within the fluctuation-dominated regime the correlation functions differ from their (trivial) mean-field values. We argue that the low-energy physics of the model, which determines the photon statistics in this fluctuation-dominated crossover regime, is that of the (quantum) anharmonic oscillator. The photon statistics at the crossover are different in the high-temperature and low-temperature limits. When the temperature is high enough for quantum effects to be neglected we recover behavior similar to that of a conventional laser. At low enough temperatures, however, we find qualitatively different behavior due to quantum effects

Quantum dynamics in open quantum-classical systems.

Science.gov (United States)

Kapral, Raymond

2015-02-25

Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence on the properties of the quantum system. In many instances the environment is well-approximated by classical mechanics, so that one is led to consider the dynamics of open quantum-classical systems. Since a full quantum dynamical description of large many-body systems is not currently feasible, mixed quantum-classical methods can provide accurate and computationally tractable ways to follow the dynamics of both the system and its environment. This review focuses on quantum-classical Liouville dynamics, one of several quantum-classical descriptions, and discusses the problems that arise when one attempts to combine quantum and classical mechanics, coherence and decoherence in quantum-classical systems, nonadiabatic dynamics, surface-hopping and mean-field theories and their relation to quantum-classical Liouville dynamics, as well as methods for simulating the dynamics.

Quantum machine learning for quantum anomaly detection

Science.gov (United States)

Liu, Nana; Rebentrost, Patrick

2018-04-01

Anomaly detection is used for identifying data that deviate from "normal" data patterns. Its usage on classical data finds diverse applications in many important areas such as finance, fraud detection, medical diagnoses, data cleaning, and surveillance. With the advent of quantum technologies, anomaly detection of quantum data, in the form of quantum states, may become an important component of quantum applications. Machine-learning algorithms are playing pivotal roles in anomaly detection using classical data. Two widely used algorithms are the kernel principal component analysis and the one-class support vector machine. We find corresponding quantum algorithms to detect anomalies in quantum states. We show that these two quantum algorithms can be performed using resources that are logarithmic in the dimensionality of quantum states. For pure quantum states, these resources can also be logarithmic in the number of quantum states used for training the machine-learning algorithm. This makes these algorithms potentially applicable to big quantum data applications.

Quantum quincunx in cavity quantum electrodynamics

International Nuclear Information System (INIS)

Sanders, Barry C.; Bartlett, Stephen D.; Tregenna, Ben; Knight, Peter L.

2003-01-01

We introduce the quantum quincunx, which physically demonstrates the quantum walk and is analogous to Galton's quincunx for demonstrating the random walk by employing gravity to draw pellets through pegs on a board, thereby yielding a binomial distribution of final peg locations. In contradistinction to the theoretical studies of quantum walks over orthogonal lattice states, we introduce quantum walks over nonorthogonal lattice states (specifically, coherent states on a circle) to demonstrate that the key features of a quantum walk are observable albeit for strict parameter ranges. A quantum quincunx may be realized with current cavity quantum electrodynamics capabilities, and precise control over decoherence in such experiments allows a remarkable decrease in the position noise, or spread, with increasing decoherence

Quantum conductance in silicon quantum wires

CERN Document Server

Bagraev, N T; Klyachkin, L E; Malyarenko, A M; Gehlhoff, W; Ivanov, V K; Shelykh, I A

2002-01-01

The results of investigations of electron and hole quantum conductance staircase in silicon quantum wires are presented. The characteristics of self-ordering quantum wells of n- and p-types, which from on the silicon (100) surface in the nonequilibrium boron diffusion process, are analyzed. The results of investigations of the quantum conductance as the function of temperature, carrier concentration and modulation degree of silicon quantum wires are given. It is found out, that the quantum conductance of the one-dimensional channels is observed, for the first time, at an elevated temperature (T >= 77 K)

Quantum key distribution via quantum encryption

CERN Document Server

Yong Sheng Zhang; Guang Can Guo

2001-01-01

A quantum key distribution protocol based on quantum encryption is presented in this Brief Report. In this protocol, the previously shared Einstein-Podolsky-Rosen pairs act as the quantum key to encode and decode the classical cryptography key. The quantum key is reusable and the eavesdropper cannot elicit any information from the particle Alice sends to Bob. The concept of quantum encryption is also discussed. (21 refs).

Geometric measure of quantum discord and total quantum correlations in an N-partite quantum state

International Nuclear Information System (INIS)

Hassan, Ali Saif M; Joag, Pramod S

2012-01-01

Quantum discord, as introduced by Ollivier and Zurek (2001 Phys. Rev. Lett. 88 017901), is a measure of the discrepancy between quantum versions of two classically equivalent expressions for mutual information and is found to be useful in quantification and application of quantum correlations in mixed states. It is viewed as a key resource present in certain quantum communication tasks and quantum computational models without containing much entanglement. An early step toward the quantification of quantum discord in a quantum state was by Dakic et al (2010 Phys. Rev. Lett. 105 190502) who introduced a geometric measure of quantum discord and derived an explicit formula for any two-qubit state. Recently, Luo and Fu (2010 Phys. Rev. A 82 034302) introduced a generic form of the geometric measure of quantum discord for a bipartite quantum state. We extend these results and find generic forms of the geometric measure of quantum discord and total quantum correlations in a general N-partite quantum state. Further, we obtain computable exact formulas for the geometric measure of quantum discord and total quantum correlations in an N-qubit quantum state. The exact formulas for the N-qubit quantum state can be used to get experimental estimates of the quantum discord and the total quantum correlation. (paper)

Quantum demultiplexer of quantum parameter-estimation information in quantum networks

Science.gov (United States)

Xie, Yanqing; Huang, Yumeng; Wu, Yinzhong; Hao, Xiang

2018-05-01

The quantum demultiplexer is constructed by a series of unitary operators and multipartite entangled states. It is used to realize information broadcasting from an input node to multiple output nodes in quantum networks. The scheme of quantum network communication with respect to phase estimation is put forward through the demultiplexer subjected to amplitude damping noises. The generalized partial measurements can be applied to protect the transferring efficiency from environmental noises in the protocol. It is found out that there are some optimal coherent states which can be prepared to enhance the transmission of phase estimation. The dynamics of state fidelity and quantum Fisher information are investigated to evaluate the feasibility of the network communication. While the state fidelity deteriorates rapidly, the quantum Fisher information can be enhanced to a maximum value and then decreases slowly. The memory effect of the environment induces the oscillations of fidelity and quantum Fisher information. The adjustment of the strength of partial measurements is helpful to increase quantum Fisher information.

Research progress on quantum informatics and quantum computation

Science.gov (United States)

Zhao, Yusheng

2018-03-01

Quantum informatics is an emerging interdisciplinary subject developed by the combination of quantum mechanics, information science, and computer science in the 1980s. The birth and development of quantum information science has far-reaching significance in science and technology. At present, the application of quantum information technology has become the direction of people’s efforts. The preparation, storage, purification and regulation, transmission, quantum coding and decoding of quantum state have become the hotspot of scientists and technicians, which have a profound impact on the national economy and the people’s livelihood, technology and defense technology. This paper first summarizes the background of quantum information science and quantum computer and the current situation of domestic and foreign research, and then introduces the basic knowledge and basic concepts of quantum computing. Finally, several quantum algorithms are introduced in detail, including Quantum Fourier transform, Deutsch-Jozsa algorithm, Shor’s quantum algorithm, quantum phase estimation.

Quantum cryptography beyond quantum key distribution

NARCIS (Netherlands)

Broadbent, A.; Schaffner, C.

2016-01-01

Quantum cryptography is the art and science of exploiting quantum mechanical effects in order to perform cryptographic tasks. While the most well-known example of this discipline is quantum key distribution (QKD), there exist many other applications such as quantum money, randomness generation,

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.

Partial loss compensation in dielectric-loaded plasmonic waveguides at near infra-red wavelengths

DEFF Research Database (Denmark)

Garcia, Cesar; Coello, Victor; Han, Zhanghua

2012-01-01

We report on the fabrication and characterization of straight dielectric-loaded surface plasmon polaritons waveguides doped with lead-sulfide quantum dots as a near infra-red gain medium. A loss compensation of ~33% (an optical gain of ~143 cm^−1) was observed in the guided mode. The mode propaga...

Is Quantum Gravity a Super-Quantum Theory?

OpenAIRE

Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; Takeuchi, Tatsu

2013-01-01

We argue that quantum gravity should be a super-quantum theory, that is, a theory whose non-local correlations are stronger than those of canonical quantum theory. As a super-quantum theory, quantum gravity should display distinct experimentally observable super-correlations of entangled stringy states.

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)

Quantum probability and quantum decision-making.

Science.gov (United States)

Yukalov, V I; Sornette, D

2016-01-13

A rigorous general definition of quantum probability is given, which is valid not only for elementary events but also for composite events, for operationally testable measurements as well as for inconclusive measurements, and also for non-commuting observables in addition to commutative observables. Our proposed definition of quantum probability makes it possible to describe quantum measurements and quantum decision-making on the same common mathematical footing. Conditions are formulated for the case when quantum decision theory reduces to its classical counterpart and for the situation where the use of quantum decision theory is necessary. © 2015 The Author(s).

Constructing quantum dynamics from mixed quantum-classical descriptions

International Nuclear Information System (INIS)

Barsegov, V.; Rossky, P.J.

2004-01-01

The influence of quantum bath effects on the dynamics of a quantum two-level system linearly coupled to a harmonic bath is studied when the coupling is both diagonal and off-diagonal. It is shown that the pure dephasing kernel and the non-adiabatic quantum transition rate between Born-Oppenheimer states of the subsystem can be decomposed into a contribution from thermally excited bath modes plus a zero point energy contribution. This quantum rate can be modewise factorized exactly into a product of a mixed quantum subsystem-classical bath transition rate and a quantum correction factor. This factor determines dynamics of quantum bath correlations. Quantum bath corrections to both the transition rate and the pure dephasing kernel are shown to be readily evaluated via a mixed quantum-classical simulation. Hence, quantum dynamics can be recovered from a mixed quantum-classical counterpart by incorporating the missing quantum bath corrections. Within a mixed quantum-classical framework, a simple approach for evaluating quantum bath corrections in calculation of the non-adiabatic transition rate is presented

Fermionic entanglement via quantum walks in quantum dots

Science.gov (United States)

Melnikov, Alexey A.; Fedichkin, Leonid E.

2018-02-01

Quantum walks are fundamentally different from random walks due to the quantum superposition property of quantum objects. Quantum walk process was found to be very useful for quantum information and quantum computation applications. In this paper we demonstrate how to use quantum walks as a tool to generate high-dimensional two-particle fermionic entanglement. The generated entanglement can survive longer in the presence of depolorazing noise due to the periodicity of quantum walk dynamics. The possibility to create two distinguishable qudits in a system of tunnel-coupled semiconductor quantum dots is discussed.

Loads and loads and loads: The influence of prospective load, retrospective load, and ongoing task load in prospective memory

Directory of Open Access Journals (Sweden)

Beat eMeier

2015-06-01

Full Text Available In prospective memory tasks different kinds of load can occur. Adding a prospective memory task can impose a load on ongoing task performance. Adding ongoing task load can affect prospective memory performance. The existence of multiple target events increases prospective load and adding complexity to the to-be-remembered action increases retrospective load. In two experiments, we systematically examined the effects of these different types of load on prospective memory performance. Results showed an effect of prospective load on costs in the ongoing task for categorical targets (Experiment 2, but not for specific targets (Experiment 1. Retrospective load and ongoing task load both affected remembering the retrospective component of the prospective memory task. We suggest that prospective load can enhance costs in the ongoing task due to additional monitoring requirements. Retrospective load and ongoing task load seem to impact the division of resources between the ongoing task and retrieval of the retrospective component, which may affect disengagement from the ongoing task. In general, the results demonstrate that the different types of load affect prospective memory differentially.

Efficient quantum walk on a quantum processor

Science.gov (United States)

Qiang, Xiaogang; Loke, Thomas; Montanaro, Ashley; Aungskunsiri, Kanin; Zhou, Xiaoqi; O'Brien, Jeremy L.; Wang, Jingbo B.; Matthews, Jonathan C. F.

2016-01-01

The random walk formalism is used across a wide range of applications, from modelling share prices to predicting population genetics. Likewise, quantum walks have shown much potential as a framework for developing new quantum algorithms. Here we present explicit efficient quantum circuits for implementing continuous-time quantum walks on the circulant class of graphs. These circuits allow us to sample from the output probability distributions of quantum walks on circulant graphs efficiently. We also show that solving the same sampling problem for arbitrary circulant quantum circuits is intractable for a classical computer, assuming conjectures from computational complexity theory. This is a new link between continuous-time quantum walks and computational complexity theory and it indicates a family of tasks that could ultimately demonstrate quantum supremacy over classical computers. As a proof of principle, we experimentally implement the proposed quantum circuit on an example circulant graph using a two-qubit photonics quantum processor. PMID:27146471

Emergent mechanics, quantum and un-quantum

Science.gov (United States)

Ralston, John P.

2013-10-01

There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications

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...

Quantum thermodynamic cycles and quantum heat engines. II.

Science.gov (United States)

Quan, H T

2009-04-01

We study the quantum-mechanical generalization of force or pressure, and then we extend the classical thermodynamic isobaric process to quantum-mechanical systems. Based on these efforts, we are able to study the quantum version of thermodynamic cycles that consist of quantum isobaric processes, such as the quantum Brayton cycle and quantum Diesel cycle. We also consider the implementation of the quantum Brayton cycle and quantum Diesel cycle with some model systems, such as single particle in a one-dimensional box and single-mode radiation field in a cavity. These studies lay the microscopic (quantum-mechanical) foundation for Szilard-Zurek single-molecule engine.

Quantum random oracle model for quantum digital signature

Science.gov (United States)

Shang, Tao; Lei, Qi; Liu, Jianwei

2016-10-01

The goal of this work is to provide a general security analysis tool, namely, the quantum random oracle (QRO), for facilitating the security analysis of quantum cryptographic protocols, especially protocols based on quantum one-way function. QRO is used to model quantum one-way function and different queries to QRO are used to model quantum attacks. A typical application of quantum one-way function is the quantum digital signature, whose progress has been hampered by the slow pace of the experimental realization. Alternatively, we use the QRO model to analyze the provable security of a quantum digital signature scheme and elaborate the analysis procedure. The QRO model differs from the prior quantum-accessible random oracle in that it can output quantum states as public keys and give responses to different queries. This tool can be a test bed for the cryptanalysis of more quantum cryptographic protocols based on the quantum one-way function.

A model of quantum communication device for quantum hashing

International Nuclear Information System (INIS)

Vasiliev, A

2016-01-01

In this paper we consider a model of quantum communications between classical computers aided with quantum processors, connected by a classical and a quantum channel. This type of communications implying both classical and quantum messages with moderate use of quantum processing is implicitly used in many quantum protocols, such as quantum key distribution or quantum digital signature. We show that using the model of a quantum processor on multiatomic ensembles in the common QED cavity we can speed up quantum hashing, which can be the basis of quantum digital signature and other communication protocols. (paper)

Detected-jump-error-correcting quantum codes, quantum error designs, and quantum computation

International Nuclear Information System (INIS)

Alber, G.; Mussinger, M.; Beth, Th.; Charnes, Ch.; Delgado, A.; Grassl, M.

2003-01-01

The recently introduced detected-jump-correcting quantum codes are capable of stabilizing qubit systems against spontaneous decay processes arising from couplings to statistically independent reservoirs. These embedded quantum codes exploit classical information about which qubit has emitted spontaneously and correspond to an active error-correcting code embedded in a passive error-correcting code. The construction of a family of one-detected-jump-error-correcting quantum codes is shown and the optimal redundancy, encoding, and recovery as well as general properties of detected-jump-error-correcting quantum codes are discussed. By the use of design theory, multiple-jump-error-correcting quantum codes can be constructed. The performance of one-jump-error-correcting quantum codes under nonideal conditions is studied numerically by simulating a quantum memory and Grover's algorithm

Quantum technology past, present, future: quantum energetics (Conference Presentation)

Science.gov (United States)

Choi, Sang H.

2017-04-01

Since the development of quantum physics in the early part of the 1900s, this field of study has made remarkable contributions to our civilization. Some of these advances include lasers, light-emitting diodes (LED), sensors, spectroscopy, quantum dots, quantum gravity and quantum entanglements. In 1998, the NASA Langley Research Center established a quantum technology committee to monitor the progress in this area and initiated research to determine the potential of quantum technology for future NASA missions. The areas of interest in quantum technology at NASA included fundamental quantum-optics materials associated with quantum dots and quantum wells, device-oriented photonic crystals, smart optics, quantum conductors, quantum information and computing, teleportation theorem, and quantum energetics. A brief review of the work performed, the progress made in advancing these technologies, and the potential NASA applications of quantum technology will be presented.

Nightmare from which you will never awake: Electronic to vibrational spectra!

Energy Technology Data Exchange (ETDEWEB)

De Silva, Nuwon [Iowa State Univ., Ames, IA (United States)

2013-01-01

The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

Quantum optics with single quantum dot devices

International Nuclear Information System (INIS)

Zwiller, Valery; Aichele, Thomas; Benson, Oliver

2004-01-01

A single radiative transition in a single-quantum emitter results in the emission of a single photon. Single quantum dots are single-quantum emitters with all the requirements to generate single photons at visible and near-infrared wavelengths. It is also possible to generate more than single photons with single quantum dots. In this paper we show that single quantum dots can be used to generate non-classical states of light, from single photons to photon triplets. Advanced solid state structures can be fabricated with single quantum dots as their active region. We also show results obtained on devices based on single quantum dots

Quantum teleportation of propagating quantum microwaves

Energy Technology Data Exchange (ETDEWEB)

Di Candia, R.; Felicetti, S.; Sanz, M. [University of the Basque Country UPV/EHU, Department of Physical Chemistry, Bilbao (Spain); Fedorov, K.G.; Menzel, E.P. [Bayerische Akademie der Wissenschaften, Walther-Meissner-Institut, Garching (Germany); Technische Universitaet Muenchen, Physik-Department, Garching (Germany); Zhong, L.; Deppe, F.; Gross, R. [Bayerische Akademie der Wissenschaften, Walther-Meissner-Institut, Garching (Germany); Technische Universitaet Muenchen, Physik-Department, Garching (Germany); Nanosystems Initiative Munich (NIM), Muenchen (Germany); Marx, A. [Bayerische Akademie der Wissenschaften, Walther-Meissner-Institut, Garching (Germany); Solano, E. [University of the Basque Country UPV/EHU, Department of Physical Chemistry, Bilbao (Spain); Basque Foundation for Science, IKERBASQUE, Bilbao (Spain)

2015-12-15

Propagating quantum microwaves have been proposed and successfully implemented to generate entanglement, thereby establishing a promising platform for the realisation of a quantum communication channel. However, the implementation of quantum teleportation with photons in the microwave regime is still absent. At the same time, recent developments in the field show that this key protocol could be feasible with current technology, which would pave the way to boost the field of microwave quantum communication. Here, we discuss the feasibility of a possible implementation of microwave quantum teleportation in a realistic scenario with losses. Furthermore, we propose how to implement quantum repeaters in the microwave regime without using photodetection, a key prerequisite to achieve long distance entanglement distribution. (orig.)

Quantum teleportation of propagating quantum microwaves

International Nuclear Information System (INIS)

Di Candia, R.; Felicetti, S.; Sanz, M.; Fedorov, K.G.; Menzel, E.P.; Zhong, L.; Deppe, F.; Gross, R.; Marx, A.; Solano, E.

2015-01-01

Propagating quantum microwaves have been proposed and successfully implemented to generate entanglement, thereby establishing a promising platform for the realisation of a quantum communication channel. However, the implementation of quantum teleportation with photons in the microwave regime is still absent. At the same time, recent developments in the field show that this key protocol could be feasible with current technology, which would pave the way to boost the field of microwave quantum communication. Here, we discuss the feasibility of a possible implementation of microwave quantum teleportation in a realistic scenario with losses. Furthermore, we propose how to implement quantum repeaters in the microwave regime without using photodetection, a key prerequisite to achieve long distance entanglement distribution. (orig.)

From quantum dots to quantum circuits

International Nuclear Information System (INIS)

Ensslin, K.

2008-01-01

Full text: Quantum dots, or artificial atoms, confine charge carriers in three-dimensional islands in a semiconductor environment. Detailed understanding and exquisite control of the charge and spin state of the electrically tunable charge occupancy have been demonstrated over the years. Quantum dots with best quality for transport experiments are usually realized in n-type AlGaAs/GaAs heterostructures. Novel material systems, such as graphene, nanowires and p-type heterostructures offer unexplored parameter regimes in view of spin-orbit interactions, carrier-carrier interactions and hyperfine coupling between electron and nuclear spins, which might be relevant for future spin qubits realized in quantum dots. With more sophisticated nanotechnology it has become possible to fabricate coupled quantum systems where classical and quantum mechanical coupling and back action is experimentally investigated. A narrow constriction, or quantum point contact, in vicinity to a quantum dot has been shown to serve as a minimally invasive sensor of the charge state of the dot. If charge transport through the quantum dot is slow enough (kHz), the charge sensor allows the detection of time-resolved transport through quantum-confined structures. This has allowed us to measure extremely small currents not detectable with conventional electronics. In addition the full statistics of current fluctuations becomes experimentally accessible. This way correlations between electrons which influence the current flow can be analyzed by measuring the noise and higher moments of the distribution of current fluctuations. Mesoscopic conductors driven out of equilibrium can emit photons which may be detected by another nearby quantum system with suitably tuned energy levels. This way an on-chip microwave single photon detector has been realized. In a ring geometry containing a tunable double quantum dot it has been possible to measure the self-interference of individual electrons as they traverse

Quantum Secure Direct Communication with Quantum Memory.

Science.gov (United States)

Zhang, Wei; Ding, Dong-Sheng; Sheng, Yu-Bo; Zhou, Lan; Shi, Bao-Sen; Guo, Guang-Can

2017-06-02

Quantum communication provides an absolute security advantage, and it has been widely developed over the past 30 years. As an important branch of quantum communication, quantum secure direct communication (QSDC) promotes high security and instantaneousness in communication through directly transmitting messages over a quantum channel. The full implementation of a quantum protocol always requires the ability to control the transfer of a message effectively in the time domain; thus, it is essential to combine QSDC with quantum memory to accomplish the communication task. In this Letter, we report the experimental demonstration of QSDC with state-of-the-art atomic quantum memory for the first time in principle. We use the polarization degrees of freedom of photons as the information carrier, and the fidelity of entanglement decoding is verified as approximately 90%. Our work completes a fundamental step toward practical QSDC and demonstrates a potential application for long-distance quantum communication in a quantum network.

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.

Aggregating quantum repeaters for the quantum internet

Science.gov (United States)

Azuma, Koji; Kato, Go

2017-09-01

The quantum internet holds promise for accomplishing quantum teleportation and unconditionally secure communication freely between arbitrary clients all over the globe, as well as the simulation of quantum many-body systems. For such a quantum internet protocol, a general fundamental upper bound on the obtainable entanglement or secret key has been derived [K. Azuma, A. Mizutani, and H.-K. Lo, Nat. Commun. 7, 13523 (2016), 10.1038/ncomms13523]. Here we consider its converse problem. In particular, we present a universal protocol constructible from any given quantum network, which is based on running quantum repeater schemes in parallel over the network. For arbitrary lossy optical channel networks, our protocol has no scaling gap with the upper bound, even based on existing quantum repeater schemes. In an asymptotic limit, our protocol works as an optimal entanglement or secret-key distribution over any quantum network composed of practical channels such as erasure channels, dephasing channels, bosonic quantum amplifier channels, and lossy optical channels.

Quantum capacity of quantum black holes

Science.gov (United States)

Adami, Chris; Bradler, Kamil

2014-03-01

The fate of quantum entanglement interacting with a black hole has been an enduring mystery, not the least because standard curved space field theory does not address the interaction of black holes with matter. We discuss an effective Hamiltonian of matter interacting with a black hole that has a precise analogue in quantum optics and correctly reproduces both spontaneous and stimulated Hawking radiation with grey-body factors. We calculate the quantum capacity of this channel in the limit of perfect absorption, as well as in the limit of a perfectly reflecting black hole (a white hole). We find that the white hole is an optimal quantum cloner, and is isomorphic to the Unruh channel with positive quantum capacity. The complementary channel (across the horizon) is entanglement-breaking with zero capacity, avoiding a violation of the quantum no-cloning theorem. The black hole channel on the contrary has vanishing capacity, while its complement has positive capacity instead. Thus, quantum states can be reconstructed faithfully behind the black hole horizon, but not outside. This work sheds new light on black hole complementarity because it shows that black holes can both reflect and absorb quantum states without violating the no-cloning theorem, and makes quantum firewalls obsolete.

Duality quantum algorithm efficiently simulates open quantum systems

Science.gov (United States)

Wei, Shi-Jie; Ruan, Dong; Long, Gui-Lu

2016-01-01

Because of inevitable coupling with the environment, nearly all practical quantum systems are open system, where the evolution is not necessarily unitary. In this paper, we propose a duality quantum algorithm for simulating Hamiltonian evolution of an open quantum system. In contrast to unitary evolution in a usual quantum computer, the evolution operator in a duality quantum computer is a linear combination of unitary operators. In this duality quantum algorithm, the time evolution of the open quantum system is realized by using Kraus operators which is naturally implemented in duality quantum computer. This duality quantum algorithm has two distinct advantages compared to existing quantum simulation algorithms with unitary evolution operations. Firstly, the query complexity of the algorithm is O(d3) in contrast to O(d4) in existing unitary simulation algorithm, where d is the dimension of the open quantum system. Secondly, By using a truncated Taylor series of the evolution operators, this duality quantum algorithm provides an exponential improvement in precision compared with previous unitary simulation algorithm. PMID:27464855

Hyper-spherical harmonics and anharmonics in m-dimensional space

International Nuclear Information System (INIS)

Shojaei, M.R.; Rajabi, A.A.; Hasanabadi, H.

2008-01-01

In quantum mechanics the hyper-spherical method is one of the most well-established and successful computational tools. The general theory of harmonic polynomials and hyper-spherical harmonics is of central importance in this paper. The interaction potential V is assumed to depend on the hyper-radius ρ only where ρ is the function of the Jacobi relative coordinate x 1 , x 2 ,…, x n which are functions of the particles' relative positions. (author)

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.

Conditions for order and chaos in the dynamics of a trapped Bose-Einstein condensate in coordinate and energy space

Science.gov (United States)

Sakhel, Roger R.; Sakhel, Asaad R.; Ghassib, Humam B.; Balaz, Antun

2016-03-01

We investigate numerically conditions for order and chaos in the dynamics of an interacting Bose-Einstein condensate (BEC) confined by an external trap cut off by a hard-wall box potential. The BEC is stirred by a laser to induce excitations manifesting as irregular spatial and energy oscillations of the trapped cloud. Adding laser stirring to the external trap results in an effective time-varying trapping frequency in connection with the dynamically changing combined external+laser potential trap. The resulting dynamics are analyzed by plotting their trajectories in coordinate phase space and in energy space. The Lyapunov exponents are computed to confirm the existence of chaos in the latter space. Quantum effects and trap anharmonicity are demonstrated to generate chaos in energy space, thus confirming its presence and implicating either quantum effects or trap anharmonicity as its generator. The presence of chaos in energy space does not necessarily translate into chaos in coordinate space. In general, a dynamic trapping frequency is found to promote chaos in a trapped BEC. An apparent means to suppress chaos in a trapped BEC is achieved by increasing the characteristic scale of the external trap with respect to the condensate size.

Quantum reference frames and quantum transformations

International Nuclear Information System (INIS)

Toller, M.

1997-01-01

A quantum frame is defined by a material object following the laws of quantum mechanics. The present paper studies the relations between quantum frames, which are described by some generalization of the Poincare' group. The possibility of using a suitable quantum group is examined, but some arguments are given which show that a different mathematical structure is necessary. Some simple examples in lower-dimensional space-times are treated. They indicate the necessity of taking into account some ''internal'' degrees of freedom of the quantum frames, that can be disregarded in a classical treatment

Abstract quantum computing machines and quantum computational logics

Science.gov (United States)

Chiara, Maria Luisa Dalla; Giuntini, Roberto; Sergioli, Giuseppe; Leporini, Roberto

2016-06-01

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantum computing machine, whose different programs determine different quantum state machines. The computations of abstract quantum computing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantum computational logic.

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol.

Science.gov (United States)

Cerezo, Javier; Aranda, Daniel; Avila Ferrer, Francisco J; Prampolini, Giacomo; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Santoro, Fabrizio

2018-06-01

We extend a recently proposed mixed quantum/classical method for computing the vibronic electronic circular dichroism (ECD) spectrum of molecules with different conformers, to cases where more than one hindered rotation is present. The method generalizes the standard procedure, based on the simple Boltzmann average of the vibronic spectra of the stable conformers, and includes the contribution of structures that sample all the accessible conformational space. It is applied to the simulation of the ECD spectrum of (S)-2,2,2-trifluoroanthrylethanol, a molecule with easily interconvertible conformers, whose spectrum exhibits a pattern of alternating positive and negative vibronic peaks. Results are in very good agreement with experiment and show that spectra averaged over all the sampled conformational space can deviate significantly from the simple average of the contributions of the stable conformers. The present mixed quantum/classical method is able to capture the effect of the nonlinear dependence of the rotatory strength on the molecular structure and of the anharmonic couplings among the modes responsible for molecular flexibility. Despite its computational cost, the procedure is still affordable and promises to be useful in all cases where the ECD shape arises from a subtle balance between vibronic effects and conformational variety. © 2018 Wiley Periodicals, Inc.

Quantum coherence and correlations in quantum system

Science.gov (United States)

Xi, Zhengjun; Li, Yongming; Fan, Heng

2015-01-01

Criteria of measure quantifying quantum coherence, a unique property of quantum system, are proposed recently. In this paper, we first give an uncertainty-like expression relating the coherence and the entropy of quantum system. This finding allows us to discuss the relations between the entanglement and the coherence. Further, we discuss in detail the relations among the coherence, the discord and the deficit in the bipartite quantum system. We show that, the one-way quantum deficit is equal to the sum between quantum discord and the relative entropy of coherence of measured subsystem. PMID:26094795

Interpreting quantum discord through quantum state merging

International Nuclear Information System (INIS)

Madhok, Vaibhav; Datta, Animesh

2011-01-01

We present an operational interpretation of quantum discord based on the quantum state merging protocol. Quantum discord is the markup in the cost of quantum communication in the process of quantum state merging, if one discards relevant prior information. Our interpretation has an intuitive explanation based on the strong subadditivity of von Neumann entropy. We use our result to provide operational interpretations of other quantities like the local purity and quantum deficit. Finally, we discuss in brief some instances where our interpretation is valid in the single-copy scenario.

Quantum Computing: a Quantum Group Approach

OpenAIRE

Wang, Zhenghan

2013-01-01

There is compelling theoretical evidence that quantum physics will change the face of information science. Exciting progress has been made during the last two decades towards the building of a large scale quantum computer. A quantum group approach stands out as a promising route to this holy grail, and provides hope that we may have quantum computers in our future.

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...

Quantum stochastic calculus associated with quadratic quantum noises

International Nuclear Information System (INIS)

Ji, Un Cig; Sinha, Kalyan B.

2016-01-01

We first study a class of fundamental quantum stochastic processes induced by the generators of a six dimensional non-solvable Lie †-algebra consisting of all linear combinations of the generalized Gross Laplacian and its adjoint, annihilation operator, creation operator, conservation, and time, and then we study the quantum stochastic integrals associated with the class of fundamental quantum stochastic processes, and the quantum Itô formula is revisited. The existence and uniqueness of solution of a quantum stochastic differential equation is proved. The unitarity conditions of solutions of quantum stochastic differential equations associated with the fundamental processes are examined. The quantum stochastic calculus extends the Hudson-Parthasarathy quantum stochastic calculus

Quantum stochastic calculus associated with quadratic quantum noises

Energy Technology Data Exchange (ETDEWEB)

Ji, Un Cig, E-mail: uncigji@chungbuk.ac.kr [Department of Mathematics, Research Institute of Mathematical Finance, Chungbuk National University, Cheongju, Chungbuk 28644 (Korea, Republic of); Sinha, Kalyan B., E-mail: kbs-jaya@yahoo.co.in [Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore-64, India and Department of Mathematics, Indian Institute of Science, Bangalore-12 (India)

2016-02-15

We first study a class of fundamental quantum stochastic processes induced by the generators of a six dimensional non-solvable Lie †-algebra consisting of all linear combinations of the generalized Gross Laplacian and its adjoint, annihilation operator, creation operator, conservation, and time, and then we study the quantum stochastic integrals associated with the class of fundamental quantum stochastic processes, and the quantum Itô formula is revisited. The existence and uniqueness of solution of a quantum stochastic differential equation is proved. The unitarity conditions of solutions of quantum stochastic differential equations associated with the fundamental processes are examined. The quantum stochastic calculus extends the Hudson-Parthasarathy quantum stochastic calculus.

Thermoelasticity at High Temperatures and Pressures for Ta

International Nuclear Information System (INIS)

Orlikowski, D; Soderlind, P; Moriarty, J A

2004-01-01

A new methodology for calculating high temperature and pressure elastic moduli in metals has been developed accounting for both the electron-thermal and ion-thermal contributions. Anharmonic and quasi-harmonic thermoelasticity for bcc tantalum have thereby been calculated and compared as a function of temperature (<12,000 K) and pressure (<10 Mbar). In this approach, the full potential linear muffin-tin orbital (FP-LMTO) method for the cold and electron-thermal contributions is closely coupled with ion-thermal contributions obtained via multi-ion, quantum-based interatomic potentials derived from model generalized pseudopotential theory (MGPT). For the later contributions two separate approaches are used. In one approach, the quasi-harmonic ion-thermal contribution is obtained through a Brillouin zone sum of the strain derivatives of the phonons, and in the other the anharmonic ion-thermal contribution is obtained directly through Monte Carlo (MC) canonical distribution averages of strain derivatives on the multi-ion potentials themselves. The resulting elastic moduli compare well in each method and to available ultrasonic measurements and diamond-anvil-cell compression experiments indicating minimal anharmonic effects in bcc tantalum over the considered pressure range

Quantum vibrational polarons: Crystalline acetanilide revisited

Science.gov (United States)

Hamm, Peter; Edler, Julian

2006-03-01

We discuss a refined theoretical description of the peculiar spectroscopy of crystalline acetanilide (ACN). Acetanilide is a molecular crystal with quasi-one-dimensional chains of hydrogen-bonded units, which is often regarded as a model system for the vibrational spectroscopy of proteins. In linear spectroscopy, the CO stretching (amide I) band of ACN features a double-peak structure, the lower of which shows a pronounced temperature dependence which has been discussed in the context of polaron theory. In nonlinear spectroscopy, both of these peaks respond distinctly differently. The lower-frequency band exhibits the anharmonicity expected from polaron theory, while the higher-frequency band responds as if it were quasiharmonic. We have recently related the response of the higher-frequency band to that of a free exciton [J. Edler and P. Hamm, J. Chem. Phys. 117, 2415 (2002)]. However, as discussed in the present paper, the free exciton is not an eigenstate of the full quantum version of the Holstein polaron Hamiltonian, which is commonly used to describe these phenomena. In order to resolve this issue, we present a numerically exact solution of the Holstein polaron Hamiltonian in one dimension (1D) and 3D. In 1D, we find that the commonly used displaced oscillator picture remains qualitatively correct, even for relatively large exciton coupling. However, the result is not in agreement with the experiment, as it fails to explain the free-exciton band. In contrast, when taking into account the 3D nature of crystalline acetanilide, certain parameter regimes exist where the displaced oscillator picture breaks down and states appear in the spectrum that indeed exhibit the characteristics of a free exciton. The appearance of these states is a speciality of vibrational polarons, whose source of exciton coupling is transition dipole coupling which is expected to have opposite signs of interchain and intrachain coupling.

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).

Quantum Communication Scheme Using Non-symmetric Quantum Channel

International Nuclear Information System (INIS)

Cao Haijing; Chen Zhonghua; Song Heshan

2008-01-01

A theoretical quantum communication scheme based on entanglement swapping and superdense coding is proposed with a 3-dimensional Bell state and 2-dimensional Bell state function as quantum channel. quantum key distribution and quantum secure direct communication can be simultaneously accomplished in the scheme. The scheme is secure and has high source capacity. At last, we generalize the quantum communication scheme to d-dimensional quantum channel

Quantum chemistry on a superconducting quantum processor

Energy Technology Data Exchange (ETDEWEB)

Kaicher, Michael P.; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

2016-07-01

Quantum chemistry is the most promising civilian application for quantum processors to date. We study its adaptation to superconducting (sc) quantum systems, computing the ground state energy of LiH through a variational hybrid quantum classical algorithm. We demonstrate how interactions native to sc qubits further reduce the amount of quantum resources needed, pushing sc architectures as a near-term candidate for simulations of more complex atoms/molecules.

Quantum groups and quantum homogeneous spaces

International Nuclear Information System (INIS)

Kulish, P.P.

1994-01-01

The usefulness of the R-matrix formalism and the reflection equations is demonstrated on examples of the quantum group covariant algebras (quantum homogeneous spaces): quantum Minkowski space-time, quantum sphere and super-sphere. The irreducible representations of some covariant algebras are constructed. The generalization of the reflection equation to super case is given and the existence of the quasiclassical limits is pointed out. (orig.)

Quantum signatures of chaos or quantum chaos?

International Nuclear Information System (INIS)

Bunakov, V. E.

2016-01-01

A critical analysis of the present-day concept of chaos in quantum systems as nothing but a “quantum signature” of chaos in classical mechanics is given. In contrast to the existing semi-intuitive guesses, a definition of classical and quantum chaos is proposed on the basis of the Liouville–Arnold theorem: a quantum chaotic system featuring N degrees of freedom should have M < N independent first integrals of motion (good quantum numbers) specified by the symmetry of the Hamiltonian of the system. Quantitative measures of quantum chaos that, in the classical limit, go over to the Lyapunov exponent and the classical stability parameter are proposed. The proposed criteria of quantum chaos are applied to solving standard problems of modern dynamical chaos theory.

Quantum signatures of chaos or quantum chaos?

Energy Technology Data Exchange (ETDEWEB)

Bunakov, V. E., E-mail: bunakov@VB13190.spb.edu [St. Petersburg State University (Russian Federation)

2016-11-15

A critical analysis of the present-day concept of chaos in quantum systems as nothing but a “quantum signature” of chaos in classical mechanics is given. In contrast to the existing semi-intuitive guesses, a definition of classical and quantum chaos is proposed on the basis of the Liouville–Arnold theorem: a quantum chaotic system featuring N degrees of freedom should have M < N independent first integrals of motion (good quantum numbers) specified by the symmetry of the Hamiltonian of the system. Quantitative measures of quantum chaos that, in the classical limit, go over to the Lyapunov exponent and the classical stability parameter are proposed. The proposed criteria of quantum chaos are applied to solving standard problems of modern dynamical chaos theory.

Quantum optics and fundamentals of quantum theory

International Nuclear Information System (INIS)

Dusek, M.

1997-01-01

Quantum optics has opened up new opportunities for experimental verification of the basic principles of quantum mechanics, particularly in the field of quantum interference and so-called non-local phenomena. The results of the experiments described provide unambiguous support to quantum mechanics. (Z.J.)

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

Quantum simulations with noisy quantum computers

Science.gov (United States)

Gambetta, Jay

Quantum computing is a new computational paradigm that is expected to lie beyond the standard model of computation. This implies a quantum computer can solve problems that can't be solved by a conventional computer with tractable overhead. To fully harness this power we need a universal fault-tolerant quantum computer. However the overhead in building such a machine is high and a full solution appears to be many years away. Nevertheless, we believe that we can build machines in the near term that cannot be emulated by a conventional computer. It is then interesting to ask what these can be used for. In this talk we will present our advances in simulating complex quantum systems with noisy quantum computers. We will show experimental implementations of this on some small quantum computers.

Quantum thermodynamics of general quantum processes.

Science.gov (United States)

Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

2015-03-01

Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics.

Relationship between quantum repeating devices and quantum seals

International Nuclear Information System (INIS)

He Guangping

2009-01-01

It is revealed that quantum repeating devices and quantum seals have a very close relationship, thus the theory in one field can be applied to the other. Consequently, it is shown that the fidelity bounds and optimality of quantum repeating devices for decoding quantum information can be violated when they are used for decoding classical information from quantum states and the security bounds for protocols sealing quantum data exist.

Quantum optics with quantum dots in photonic nanowires

DEFF Research Database (Denmark)

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

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...

Opportunistic quantum network coding based on quantum teleportation

Science.gov (United States)

Shang, Tao; Du, Gang; Liu, Jian-wei

2016-04-01

It seems impossible to endow opportunistic characteristic to quantum network on the basis that quantum channel cannot be overheard without disturbance. In this paper, we propose an opportunistic quantum network coding scheme by taking full advantage of channel characteristic of quantum teleportation. Concretely, it utilizes quantum channel for secure transmission of quantum states and can detect eavesdroppers by means of quantum channel verification. What is more, it utilizes classical channel for both opportunistic listening to neighbor states and opportunistic coding by broadcasting measurement outcome. Analysis results show that our scheme can reduce the times of transmissions over classical channels for relay nodes and can effectively defend against classical passive attack and quantum active attack.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Science.gov (United States)

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

The Third Life of Quantum Logic: Quantum Logic Inspired by Quantum Computing

OpenAIRE

Dunn, J. Michael; Moss, Lawrence S.; Wang, Zhenghan

2013-01-01

We begin by discussing the history of quantum logic, dividing it into three eras or lives. The first life has to do with Birkhoff and von Neumann's algebraic approach in the 1930's. The second life has to do with attempt to understand quantum logic as logic that began in the late 1950's and blossomed in the 1970's. And the third life has to do with recent developments in quantum logic coming from its connections to quantum computation. We discuss our own work connecting quantum logic to quant...

Efficient quantum circuits for Szegedy quantum walks

International Nuclear Information System (INIS)

Loke, T.; Wang, J.B.

2017-01-01

A major advantage in using Szegedy’s formalism over discrete-time and continuous-time quantum walks lies in its ability to define a unitary quantum walk by quantizing a Markov chain on a directed or weighted graph. In this paper, we present a general scheme to construct efficient quantum circuits for Szegedy quantum walks that correspond to classical Markov chains possessing transformational symmetry in the columns of the transition matrix. In particular, the transformational symmetry criteria do not necessarily depend on the sparsity of the transition matrix, so this scheme can be applied to non-sparse Markov chains. Two classes of Markov chains that are amenable to this construction are cyclic permutations and complete bipartite graphs, for which we provide explicit efficient quantum circuit implementations. We also prove that our scheme can be applied to Markov chains formed by a tensor product. We also briefly discuss the implementation of Markov chains based on weighted interdependent networks. In addition, we apply this scheme to construct efficient quantum circuits simulating the Szegedy walks used in the quantum Pagerank algorithm for some classes of non-trivial graphs, providing a necessary tool for experimental demonstration of the quantum Pagerank algorithm. - Highlights: • A general theoretical framework for implementing Szegedy walks using quantum circuits. • Explicit efficient quantum circuit implementation of the Szegedy walk for several classes of graphs. • Efficient implementation of Szegedy walks for quantum page-ranking of a certain class of graphs.

Quantum cluster algebra structures on quantum nilpotent algebras

CERN Document Server

Goodearl, K R

2017-01-01

All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.

Single-server blind quantum computation with quantum circuit model

Science.gov (United States)

Zhang, Xiaoqian; Weng, Jian; Li, Xiaochun; Luo, Weiqi; Tan, Xiaoqing; Song, Tingting

2018-06-01

Blind quantum computation (BQC) enables the client, who has few quantum technologies, to delegate her quantum computation to a server, who has strong quantum computabilities and learns nothing about the client's quantum inputs, outputs and algorithms. In this article, we propose a single-server BQC protocol with quantum circuit model by replacing any quantum gate with the combination of rotation operators. The trap quantum circuits are introduced, together with the combination of rotation operators, such that the server is unknown about quantum algorithms. The client only needs to perform operations X and Z, while the server honestly performs rotation operators.

Quantum chemistry simulation on quantum computers: theories and experiments.

Science.gov (United States)

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

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Quantum logic using correlated one-dimensional quantum walks

Science.gov (United States)

Lahini, Yoav; Steinbrecher, Gregory R.; Bookatz, Adam D.; Englund, Dirk

2018-01-01

Quantum Walks are unitary processes describing the evolution of an initially localized wavefunction on a lattice potential. The complexity of the dynamics increases significantly when several indistinguishable quantum walkers propagate on the same lattice simultaneously, as these develop non-trivial spatial correlations that depend on the particle's quantum statistics, mutual interactions, initial positions, and the lattice potential. We show that even in the simplest case of a quantum walk on a one dimensional graph, these correlations can be shaped to yield a complete set of compact quantum logic operations. We provide detailed recipes for implementing quantum logic on one-dimensional quantum walks in two general cases. For non-interacting bosons—such as photons in waveguide lattices—we find high-fidelity probabilistic quantum gates that could be integrated into linear optics quantum computation schemes. For interacting quantum-walkers on a one-dimensional lattice—a situation that has recently been demonstrated using ultra-cold atoms—we find deterministic logic operations that are universal for quantum information processing. The suggested implementation requires minimal resources and a level of control that is within reach using recently demonstrated techniques. Further work is required to address error-correction.

Quadra-quantum Dots and Related Patterns of Quantum Dot Molecules:

Directory of Open Access Journals (Sweden)

Somsak Panyakeow

2010-10-01

Full Text Available Abstract Laterally close-packed quantum dots (QDs called quantum dot molecules (QDMs are grown by modified molecular beam epitaxy (MBE. Quantum dots could be aligned and cross hatched. Quantum rings (QRs created from quantum dot transformation during thin or partial capping are used as templates for the formations of bi-quantum dot molecules (Bi-QDMs and quantum dot rings (QDRs. Preferable quantum dot nanostructure for quantum computation based on quantum dot cellular automata (QCA is laterally close-packed quantum dot molecules having four quantum dots at the corners of square configuration. These four quantum dot sets are called quadra-quantum dots (QQDs. Aligned quadra-quantum dots with two electron confinements work like a wire for digital information transmission by Coulomb repulsion force, which is fast and consumes little power. Combination of quadra-quantum dots in line and their cross-over works as logic gates and memory bits. Molecular Beam Epitaxial growth technique called ‘‘Droplet Epitaxy” has been developed for several quantum nanostructures such as quantum rings and quantum dot rings. Quantum rings are prepared by using 20 ML In-Ga (15:85 droplets deposited on a GaAs substrate at 390°C with a droplet growth rate of 1ML/s. Arsenic flux (7–8×10-6Torr is then exposed for InGaAs crystallization at 200°C for 5 min. During droplet epitaxy at a high droplet thickness and high temperature, out-diffusion from the centre of droplets occurs under anisotropic strain. This leads to quantum ring structures having non-uniform ring stripes and deep square-shaped nanoholes. Using these peculiar quantum rings as templates, four quantum dots situated at the corners of a square shape are regrown. Two of these four quantum dots are aligned either or , which are preferable crystallographic directions of quantum dot alignment in general.

Nanophotonic quantum computer based on atomic quantum transistor

International Nuclear Information System (INIS)

Andrianov, S N; Moiseev, S A

2015-01-01

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

Nanophotonic quantum computer based on atomic quantum transistor

Energy Technology Data Exchange (ETDEWEB)

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

2015-10-31

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

Quantum Link Models and Quantum Simulation of Gauge Theories

International Nuclear Information System (INIS)

Wiese, U.J.

2015-01-01

This lecture is about Quantum Link Models and Quantum Simulation of Gauge Theories. The lecture consists out of 4 parts. The first part gives a brief history of Computing and Pioneers of Quantum Computing and Quantum Simulations of Quantum Spin Systems are introduced. The 2nd lecture is about High-Temperature Superconductors versus QCD, Wilson’s Lattice QCD and Abelian Quantum Link Models. The 3rd lecture deals with Quantum Simulators for Abelian Lattice Gauge Theories and Non-Abelian Quantum Link Models. The last part of the lecture discusses Quantum Simulators mimicking ‘Nuclear’ physics and the continuum limit of D-Theorie models. (nowak)

Quantum ballistic evolution in quantum mechanics: Application to quantum computers

International Nuclear Information System (INIS)

Benioff, P.

1996-01-01

Quantum computers are important examples of processes whose evolution can be described in terms of iterations of single-step operators or their adjoints. Based on this, Hamiltonian evolution of processes with associated step operators T is investigated here. The main limitation of this paper is to processes which evolve quantum ballistically, i.e., motion restricted to a collection of nonintersecting or distinct paths on an arbitrary basis. The main goal of this paper is proof of a theorem which gives necessary and sufficient conditions that T must satisfy so that there exists a Hamiltonian description of quantum ballistic evolution for the process, namely, that T is a partial isometry and is orthogonality preserving and stable on some basis. Simple examples of quantum ballistic evolution for quantum Turing machines with one and with more than one type of elementary step are discussed. It is seen that for nondeterministic machines the basis set can be quite complex with much entanglement present. It is also proven that, given a step operator T for an arbitrary deterministic quantum Turing machine, it is decidable if T is stable and orthogonality preserving, and if quantum ballistic evolution is possible. The proof fails if T is a step operator for a nondeterministic machine. It is an open question if such a decision procedure exists for nondeterministic machines. This problem does not occur in classical mechanics. Also the definition of quantum Turing machines used here is compared with that used by other authors. copyright 1996 The American Physical Society

Reliable quantum communication over a quantum relay channel

Energy Technology Data Exchange (ETDEWEB)

Gyongyosi, Laszlo, E-mail: gyongyosi@hit.bme.hu [Quantum Technologies Laboratory, Department of Telecommunications, Budapest University of Technology and Economics, 2 Magyar tudosok krt, Budapest, H-1117, Hungary and Information Systems Research Group, Mathematics and Natural Sciences, Hungarian Ac (Hungary); Imre, Sandor [Quantum Technologies Laboratory, Department of Telecommunications, Budapest University of Technology and Economics, 2 Magyar tudosok krt, Budapest, H-1117 (Hungary)

2014-12-04

We show that reliable quantum communication over an unreliable quantum relay channels is possible. The coding scheme combines the results on the superadditivity of quantum channels and the efficient quantum coding approaches.

Quantum random walks using quantum accelerator modes

International Nuclear Information System (INIS)

Ma, Z.-Y.; Burnett, K.; D'Arcy, M. B.; Gardiner, S. A.

2006-01-01

We discuss the use of high-order quantum accelerator modes to achieve an atom optical realization of a biased quantum random walk. We first discuss how one can create coexistent quantum accelerator modes, and hence how momentum transfer that depends on the atoms' internal state can be achieved. When combined with microwave driving of the transition between the states, a different type of atomic beam splitter results. This permits the realization of a biased quantum random walk through quantum accelerator modes

Universal quantum computation by discontinuous quantum walk

International Nuclear Information System (INIS)

Underwood, Michael S.; Feder, David L.

2010-01-01

Quantum walks are the quantum-mechanical analog of random walks, in which a quantum ''walker'' evolves between initial and final states by traversing the edges of a graph, either in discrete steps from node to node or via continuous evolution under the Hamiltonian furnished by the adjacency matrix of the graph. We present a hybrid scheme for universal quantum computation in which a quantum walker takes discrete steps of continuous evolution. This ''discontinuous'' quantum walk employs perfect quantum-state transfer between two nodes of specific subgraphs chosen to implement a universal gate set, thereby ensuring unitary evolution without requiring the introduction of an ancillary coin space. The run time is linear in the number of simulated qubits and gates. The scheme allows multiple runs of the algorithm to be executed almost simultaneously by starting walkers one time step apart.

Quantum Effects in Nanoantennas and Their Applications in Tunability, Mixing, and Rectification

KAUST Repository

Chen, Pai-Yen

2015-08-04

It has been recently shown that optical nanoantennas made of single or paired metallic nanoparticles can efficiently couple the propagating light into and from deeply subwavelength volumes. The strong light-matter interaction mediated by surface plasmons in metallic nanostructures allows for localizing optical fields to a subdiffraction-limited region, thereby enhancing emission of nanoemitters and offering the flexible control of nanofocused radiation. Here we theoretically study the nanodipole antennas with submicroscopic gaps, i.e. a few nanometers, for which there exists linear and high-order nonlinear quantum conductivities due to the photon-assisted tunneling effect. Noticeably, these quantum conductivities induced at the nanogap are enhanced by several orders of magnitude, due to the strongly localized optical fields associated with the plasmonic resonance.In this talk, we will show that by tailoring the geometry of nanoantennas and the quantum well structure, a quantum nanodipole antenna with a gap size of few nanometers can induce linear, high-order quantum conductivities that are considerably enhanced by the surface plasmon resonance. We envisage here a number of intriguing nanophotonic applications of these quantum nanoantennas, including (i) modulatable and switchable radiators and metamaterials, with electronic and all-optical tuning (which is related to the two photon absorption), (ii) optical rectification for detection and energy harvesting of infrared and visible light, which are related to the relevant second-order quantum conductivity, (iii) harmonic sensing for the work function and the optical index of nanoparticle, e.g. DNA and molecules, loaded inside the nanogap, and (iv) high harmonic generation and wave mixing with nonlinear quantum conductivities.

Equivalence between quantum simultaneous games and quantum sequential games

OpenAIRE

Kobayashi, Naoki

2007-01-01

A framework for discussing relationships between different types of games is proposed. Within the framework, quantum simultaneous games, finite quantum simultaneous games, quantum sequential games, and finite quantum sequential games are defined. In addition, a notion of equivalence between two games is defined. Finally, the following three theorems are shown: (1) For any quantum simultaneous game G, there exists a quantum sequential game equivalent to G. (2) For any finite quantum simultaneo...

The quantum Hall effect in quantum dot systems

International Nuclear Information System (INIS)

Beltukov, Y M; Greshnov, A A

2014-01-01

It is proposed to use quantum dots in order to increase the temperatures suitable for observation of the integer quantum Hall effect. A simple estimation using Fock-Darwin spectrum of a quantum dot shows that good part of carriers localized in quantum dots generate the intervals of plateaus robust against elevated temperatures. Numerical calculations employing local trigonometric basis and highly efficient kernel polynomial method adopted for computing the Hall conductivity reveal that quantum dots may enhance peak temperature for the effect by an order of magnitude, possibly above 77 K. Requirements to potentials, quality and arrangement of the quantum dots essential for practical realization of such enhancement are indicated. Comparison of our theoretical results with the quantum Hall measurements in InAs quantum dot systems from two experimental groups is also given

Quantum Dot Systems: a versatile platform for quantum simulations

International Nuclear Information System (INIS)

Barthelemy, Pierre; Vandersypen, Lieven M.K.

2013-01-01

Quantum mechanics often results in extremely complex phenomena, especially when the quantum system under consideration is composed of many interacting particles. The states of these many-body systems live in a space so large that classical numerical calculations cannot compute them. Quantum simulations can be used to overcome this problem: complex quantum problems can be solved by studying experimentally an artificial quantum system operated to simulate the desired hamiltonian. Quantum dot systems have shown to be widely tunable quantum systems, that can be efficiently controlled electrically. This tunability and the versatility of their design makes them very promising quantum simulators. This paper reviews the progress towards digital quantum simulations with individually controlled quantum dots, as well as the analog quantum simulations that have been performed with these systems. The possibility to use large arrays of quantum dots to simulate the low-temperature Hubbard model is also discussed. The main issues along that path are presented and new ideas to overcome them are proposed. (copyright 2013 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Quantum teleportation for continuous variables and related quantum information processing

International Nuclear Information System (INIS)

Furusawa, Akira; Takei, Nobuyuki

2007-01-01

Quantum teleportation is one of the most important subjects in quantum information science. This is because quantum teleportation can be regarded as not only quantum information transfer but also a building block for universal quantum information processing. Furthermore, deterministic quantum information processing is very important for efficient processing and it can be realized with continuous-variable quantum information processing. In this review, quantum teleportation for continuous variables and related quantum information processing are reviewed from these points of view

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.

Degenerate quantum codes and the quantum Hamming bound

International Nuclear Information System (INIS)

Sarvepalli, Pradeep; Klappenecker, Andreas

2010-01-01

The parameters of a nondegenerate quantum code must obey the Hamming bound. An important open problem in quantum coding theory is whether the parameters of a degenerate quantum code can violate this bound for nondegenerate quantum codes. In this article we show that Calderbank-Shor-Steane (CSS) codes, over a prime power alphabet q≥5, cannot beat the quantum Hamming bound. We prove a quantum version of the Griesmer bound for the CSS codes, which allows us to strengthen the Rains' bound that an [[n,k,d

Preparation of freezing quantum state for quantum coherence

Science.gov (United States)

Yang, Lian-Wu; Man, Zhong-Xiao; Zhang, Ying-Jie; Han, Feng; Du, Shao-jiang; Xia, Yun-Jie

2018-06-01

We provide a method to prepare the freezing quantum state for quantum coherence via unitary operations. The initial product state consists of the control qubit and target qubit; when it satisfies certain conditions, the initial product state converts into the particular Bell diagonal state under the unitary operations, which have the property of freezing of quantum coherence under quantum channels. We calculate the frozen quantum coherence and corresponding quantum correlations, and find that the quantities are determined by the control qubit only when the freezing phenomena occur.