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Sample records for quantum fictitious forces

  1. Quantum mechanics in noninertial reference frames: Relativistic accelerations and fictitious forces

    SciTech Connect

    Klink, W.H.; Wickramasekara, S.

    2016-06-15

    One-particle systems in relativistically accelerating reference frames can be associated with a class of unitary representations of the group of arbitrary coordinate transformations, an extension of the Wigner–Bargmann definition of particles as the physical realization of unitary irreducible representations of the Poincaré group. Representations of the group of arbitrary coordinate transformations become necessary to define unitary operators implementing relativistic acceleration transformations in quantum theory because, unlike in the Galilean case, the relativistic acceleration transformations do not themselves form a group. The momentum operators that follow from these representations show how the fictitious forces in noninertial reference frames are generated in quantum theory.

  2. Inventing stories: forcing witnesses to fabricate entire fictitious events leads to freely reported false memories.

    PubMed

    Chrobak, Quin M; Zaragoza, Maria S

    2008-12-01

    Studies of the forced fabrication effect have shown that participant witnesses are prone to developing false memories for specific items or details that they have been forced to fabricate earlier (e.g., what type of hat someone wore). Building on these earlier findings, the present study assessed whether participants would develop false memories if forced to fabricate entire fictitious events that were more complex and extended in time and involved people, locations, and actions that they had never seen. Participants vehemently resisted fabricating these events, and false memory development over the short term (1-week recognition test) was limited. However, after 8 weeks, participants freely reported their forced fabrications nearly 50% of the time and did so even when they had correctly and publicly rejected them earlier on the 1-week recognition test. This is the first evidence that participant witnesses will freely incorporate into their eyewitness accounts entire fictitious events that they have earlier been forced to fabricate.

  3. Fictitious Science

    ERIC Educational Resources Information Center

    Foladori, Guillermo

    2016-01-01

    Science and Technology (S&T), like Research and Development (R&D), has become a case of capital investment like any other economic sector. This has distanced R&D from social needs, to the extent that part of R&D ends up actually being fictitious, in the sense that it acquires a price on the market but never becomes part of material…

  4. Fictitious Science

    ERIC Educational Resources Information Center

    Foladori, Guillermo

    2016-01-01

    Science and Technology (S&T), like Research and Development (R&D), has become a case of capital investment like any other economic sector. This has distanced R&D from social needs, to the extent that part of R&D ends up actually being fictitious, in the sense that it acquires a price on the market but never becomes part of material…

  5. Modeling the Sedimentation of Red Blood Cells in Flow under Strong External Magnetic Body Force using a Lattice Boltzmann Fictitious Domain Method

    SciTech Connect

    Shi, Xing; Lin, Guang

    2014-11-01

    To model the sedimentation of the red blood cell (RBC) in a square duct and a circular pipe, the recently developed technique derived from the lattice Boltzmann method and the distributed Lagrange multiplier/fictitious domain method (LBM-DLM/FD) is extended to employ the mesoscopic network model for simulations of the sedimentation of the RBC in flow. The flow is simulated by the lattice Boltzmann method with a strong magnetic body force, while the network model is used for modeling RBC deformation. The fluid-RBC interactions are enforced by the Lagrange multiplier. The sedimentation of the RBC in a square duct and a circular pipe is simulated, revealing the capacity of the current method for modeling the sedimentation of RBC in various flows. Numerical results illustrate that that the terminal setting velocity increases with the increment of the exerted body force. The deformation of the RBC has significant effect on the terminal setting velocity due to the change of the frontal area. The larger the exerted force is, the smaller the frontal area and the larger deformation of the RBC are.

  6. Nuclear Quantum Gravitation - Forces Unification

    NASA Astrophysics Data System (ADS)

    Kotas, Ronald

    2017-01-01

    With Nuclear Quantum Gravitation, the Forces are plainly and coherently unified. This most certainly is the missing link in Newtonian Gravitation explaining clearly the internal workings based in the Atomic Nucleus. The gravitational force between two gravitating masses is because of alternating electromagnetic functions in nuclei in matter. The Cavendish Experiment - Demonstration clearly shows the Gravitational attraction between two masses, which is a force proportional to the Newtonian Mechanics. General Relativity fails this real, physical test. Nuclear Quantum Gravitation has 10 logical proofs and 21 more indications. It is Scientifically logical and is compatible with Quantum Mechanics and Newtonian Mechanics.

  7. Dissipative Forces and Quantum Mechanics

    ERIC Educational Resources Information Center

    Eck, John S.; Thompson, W. J.

    1977-01-01

    Shows how to include the dissipative forces of classical mechanics in quantum mechanics by the use of non-Hermetian Hamiltonians. The Ehrenfest theorem for such Hamiltonians is derived, and simple examples which show the classical correspondences are given. (MLH)

  8. Dissipative Forces and Quantum Mechanics

    ERIC Educational Resources Information Center

    Eck, John S.; Thompson, W. J.

    1977-01-01

    Shows how to include the dissipative forces of classical mechanics in quantum mechanics by the use of non-Hermetian Hamiltonians. The Ehrenfest theorem for such Hamiltonians is derived, and simple examples which show the classical correspondences are given. (MLH)

  9. Decoherence in current induced forces: Application to adiabatic quantum motors

    NASA Astrophysics Data System (ADS)

    Fernández-Alcázar, Lucas J.; Bustos-Marún, Raúl A.; Pastawski, Horacio M.

    2015-08-01

    Current induced forces are not only related with the discrete nature of electrons but also with its quantum character. It is natural then to wonder about the effect of decoherence. Here, we develop the theory of current induced forces including dephasing processes and we apply it to study adiabatic quantum motors (AQMs). The theory is based on Büttiker's fictitious probe model, which here is reformulated for this particular case. We prove that it accomplishes the fluctuation-dissipation theorem. We also show that, in spite of decoherence, the total work performed by the current induced forces remains equal to the pumped charge per cycle times the voltage. We find that decoherence affects not only the current induced forces of the system but also its intrinsic friction and noise, modifying in a nontrivial way the efficiency of AQMs. We apply the theory to study an AQM inspired by a classical peristaltic pump where we surprisingly find that decoherence can play a crucial role by triggering its operation. Our results can help to understand how environmentally induced dephasing affects the quantum behavior of nanomechanical devices.

  10. Quantum state atomic force microscopy

    DOE PAGES

    Passian, Ali; Siopsis, George

    2017-04-10

    New classical modalities of atomic force microscopy continue to emerge to achieve higher spatial, spectral, and temporal resolution for nanometrology of materials. Here, we introduce the concept of a quantum mechanical modality that capitalizes on squeezed states of probe displacement. We show that such squeezing is enabled nanomechanically when the probe enters the van der Waals regime of interaction with a sample. The effect is studied in the non-contact mode, where we consider the parameter domains characterizing the attractive regime of the probe-sample interaction force.

  11. Discussion summary: Fictitious domain methods

    NASA Technical Reports Server (NTRS)

    Glowinski, Rowland; Rodrigue, Garry

    1991-01-01

    Fictitious Domain methods are constructed in the following manner: Suppose a partial differential equation is to be solved on an open bounded set, Omega, in 2-D or 3-D. Let R be a rectangle domain containing the closure of Omega. The partial differential equation is first solved on R. Using the solution on R, the solution of the equation on Omega is then recovered by some procedure. The advantage of the fictitious domain method is that in many cases the solution of a partial differential equation on a rectangular region is easier to compute than on a nonrectangular region. Fictitious domain methods for solving elliptic PDEs on general regions are also very efficient when used on a parallel computer. The reason is that one can use the many domain decomposition methods that are available for solving the PDE on the fictitious rectangular region. The discussion on fictitious domain methods began with a talk by R. Glowinski in which he gave some examples of a variational approach to ficititious domain methods for solving the Helmholtz and Navier-Stokes equations.

  12. Temperate Facts in Fictitious Time.

    ERIC Educational Resources Information Center

    Guha, Smita

    This paper describes a fictitious scene that could be used to support role-playing activities in the science classroom. The scripted scenes contain interviews with Gabriel Fahrenheit and Anders Celsius regarding the development of their temperature scales. Although the scenes are imagined, the scientific concepts are factual and could be used to…

  13. Fictitious Supercontinent Cycles

    NASA Astrophysics Data System (ADS)

    Marvin Herndon, J.

    2014-05-01

    and there is no motive force for driving supercontinent cycles. The reasonable conclusion one must draw, as in the case of epicycles, is there must exist a new and fundamentally different geoscience paradigm which obviates the problems inherent in plate tectonics and in planetesimal Earth formation and yet better explains geological features. I have disclosed a new indivisible geoscience paradigm, called Whole-Earth Decompression Dynamics (WEDD), that begins with and is the consequence of our planet's early formation as a Jupiter-like gas giant and which permits deduction of: (1) Earth's internal composition and highly-reduced oxidation state; (2) Core formation without whole-planet melting; (3) Powerful new internal energy sources, protoplanetary energy of compression and georeactor nuclear fission energy; (4) Mechanism for heat emplacement at the base of the crust; (5) Georeactor geomagnetic field generation; (6) Decompression-driven geodynamics that accounts for the myriad of observations attributed to plate tectonics without requiring physically-impossible mantle convection, and; (7) A mechanism for fold-mountain formation that does not necessarily require plate collision. The latter obviates the necessity to assume supercontinent cycles. The fundamental basis of geodynamics is this: In response to decompression-driven Earth volume increases, cracks form to increase surface area and mountain ranges characterized by folding form to accommodate changes in curvature. Resources at NuclearPlanet.com .

  14. BRST symmetry and fictitious parameters

    NASA Astrophysics Data System (ADS)

    Nogueira, A. A.; Pimentel, B. M.

    2017-03-01

    Our goal in this work is to present the variational method of fictitious parameters and its connection with the Bechi-Rouet-Stora-Tyutin (BRST) symmetry. First, we implement the method in QED at zero temperature and then we extend the analysis to generalized QED at finite temperature. As we see the core of the study is the general statement in gauge theories at finite temperature, assigned by Tyutin work, that the physical degrees of freedom do not depend on the gauge choices, covariant or not, due to BRST symmetry.

  15. Quantum Gravitational Force Between Polarizable Objects.

    PubMed

    Ford, L H; Hertzberg, Mark P; Karouby, J

    2016-04-15

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V(r)=-3987ℏcG^{2}α_{1S}α_{2S}/(4πr^{11}), where α_{1S}, α_{2S} are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.

  16. Quantum Gravitational Force Between Polarizable Objects

    NASA Astrophysics Data System (ADS)

    Ford, L. H.; Hertzberg, Mark P.; Karouby, J.

    2016-04-01

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two-graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V (r )=-3987 ℏc G2α1 Sα2 S/(4 π r11) , where α1 S , α2 S are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.

  17. Quantum Gravitational Force Between Polarizable Objects

    NASA Astrophysics Data System (ADS)

    Hertzberg, Mark; Ford, Larry; Karouby, Johanna

    2016-03-01

    Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable objects. We study two distant bodies and compute a quantum force from their induced quadrupole moments due to two graviton exchange. The effect is in close analogy to the Casimir-Polder and London-van der Waals forces between a pair of atoms from their induced dipole moments due to two photon exchange. The new effect is computed from the shift in vacuum energy of metric fluctuations due to the polarizability of the objects. We compute the potential energy at arbitrary distances compared to the wavelengths in the system, including the far and near regimes. In the far distance, or retarded, regime, the potential energy takes on a particularly simple form: V (r) = - 3987 ℏ cG2α1 Sα2 S / (4 πr11) , where α1 S ,α2 S are the static gravitational quadrupole polarizabilities of each object. We provide estimates of this effect.

  18. Trapping atoms using nanoscale quantum vacuum forces

    PubMed Central

    Chang, D. E.; Sinha, K.; Taylor, J. M.; Kimble, H. J.

    2014-01-01

    Quantum vacuum forces dictate the interaction between individual atoms and dielectric surfaces at nanoscale distances. For example, their large strengths typically overwhelm externally applied forces, which makes it challenging to controllably interface cold atoms with nearby nanophotonic systems. Here we theoretically show that it is possible to tailor the vacuum forces themselves to provide strong trapping potentials. Our proposed trapping scheme takes advantage of the attractive ground-state potential and adiabatic dressing with an excited state whose potential is engineered to be resonantly enhanced and repulsive. This procedure yields a strong metastable trap, with the fraction of excited-state population scaling inversely with the quality factor of the resonance of the dielectric structure. We analyse realistic limitations to the trap lifetime and discuss possible applications that might emerge from the large trap depths and nanoscale confinement. PMID:25008119

  19. Trapping atoms using nanoscale quantum vacuum forces.

    PubMed

    Chang, D E; Sinha, K; Taylor, J M; Kimble, H J

    2014-07-10

    Quantum vacuum forces dictate the interaction between individual atoms and dielectric surfaces at nanoscale distances. For example, their large strengths typically overwhelm externally applied forces, which makes it challenging to controllably interface cold atoms with nearby nanophotonic systems. Here we theoretically show that it is possible to tailor the vacuum forces themselves to provide strong trapping potentials. Our proposed trapping scheme takes advantage of the attractive ground-state potential and adiabatic dressing with an excited state whose potential is engineered to be resonantly enhanced and repulsive. This procedure yields a strong metastable trap, with the fraction of excited-state population scaling inversely with the quality factor of the resonance of the dielectric structure. We analyse realistic limitations to the trap lifetime and discuss possible applications that might emerge from the large trap depths and nanoscale confinement.

  20. Does Bohm's Quantum Force Have a Classical Origin?

    NASA Astrophysics Data System (ADS)

    Lush, David C.

    2016-08-01

    In the de Broglie-Bohm formulation of quantum mechanics, the electron is stationary in the ground state of hydrogenic atoms, because the quantum force exactly cancels the Coulomb attraction of the electron to the nucleus. In this paper it is shown that classical electrodynamics similarly predicts the Coulomb force can be effectively canceled by part of the magnetic force that occurs between two similar particles each consisting of a point charge moving with circulatory motion at the speed of light. Supposition of such motion is the basis of the Zitterbewegung interpretation of quantum mechanics. The magnetic force between two luminally-circulating charges for separation large compared to their circulatory motions contains a radial inverse square law part with magnitude equal to the Coulomb force, sinusoidally modulated by the phase difference between the circulatory motions. When the particles have equal mass and their circulatory motions are aligned but out of phase, part of the magnetic force is equal but opposite the Coulomb force. This raises a possibility that the quantum force of Bohmian mechanics may be attributable to the magnetic force of classical electrodynamics. It is further shown that relative motion between the particles leads to modulation of the magnetic force with spatial period equal to the de Broglie wavelength.

  1. Increase of Boltzmann entropy in a quantum forced harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Campisi, Michele

    2008-11-01

    Recently, a quantum-mechanical proof of the increase of Boltzmann entropy in quantum systems that are coupled to an external classical source of work has been given. Here we illustrate this result by applying it to a forced quantum harmonic oscillator. We show plots of the actual temporal evolution of work and entropy for various forcing protocols. We note that entropy and work can be partially or even fully returned to the source, although both work and entropy balances are non-negative at all times in accordance with the minimal work principle and the Clausius principle, respectively. A necessary condition for the increase of entropy is that the initial distribution is decreasing (e.g., canonical). We show evidence that for a nondecreasing distribution (e.g., microcanonical), the quantum expectation of entropy may decrease slightly. Interestingly, the classical expectation of entropy cannot decrease, irrespective of the initial distribution, in the forced harmonic oscillator.

  2. Increase of Boltzmann entropy in a quantum forced harmonic oscillator.

    PubMed

    Campisi, Michele

    2008-11-01

    Recently, a quantum-mechanical proof of the increase of Boltzmann entropy in quantum systems that are coupled to an external classical source of work has been given. Here we illustrate this result by applying it to a forced quantum harmonic oscillator. We show plots of the actual temporal evolution of work and entropy for various forcing protocols. We note that entropy and work can be partially or even fully returned to the source, although both work and entropy balances are non-negative at all times in accordance with the minimal work principle and the Clausius principle, respectively. A necessary condition for the increase of entropy is that the initial distribution is decreasing (e.g., canonical). We show evidence that for a nondecreasing distribution (e.g., microcanonical), the quantum expectation of entropy may decrease slightly. Interestingly, the classical expectation of entropy cannot decrease, irrespective of the initial distribution, in the forced harmonic oscillator.

  3. Nonequilibrium statistical physics with fictitious time.

    PubMed

    Samanta, Himadri S; Bhattacharjee, J K

    2006-04-01

    Problems in nonequilibrium statistical physics are characterized by the absence of a fluctuation dissipation theorem. The usual analytic route for treating these vast class of problems is to use response fields in addition to the real fields that are pertinent to a given problem. This line of argument was introduced by Martin, Siggia, and Rose. We show that instead of using the response field, one can, following the stochastic quantization of Parisi and Wu, introduce a fictitious time. In this extra dimension a fluctuation dissipation theorem is built in and provides a different outlook to problems in nonequilibrium statistical physics.

  4. Quantum thermal machines driven by vacuum forces.

    PubMed

    Terças, Hugo; Ribeiro, Sofia; Pezzutto, Marco; Omar, Yasser

    2017-02-01

    We propose a quantum thermal machine composed of two nanomechanical resonators (two membranes suspended over a trench in a substrate) placed a few μm from each other. The quantum thermodynamical cycle is powered by the Casimir interaction between the resonators and the working fluid is the polariton resulting from the mixture of the flexural (out-of-plane) vibrations. With the help of piezoelectric cells, we select and sweep the polariton frequency cyclically. We calculate the performance of the proposed quantum thermal machines and show that high efficiencies are achieved thanks to (i) the strong coupling between the resonators and (ii) the large difference between the membrane stiffnesses. Our findings can be of particular importance for applications in nanomechanical technologies where a sensitive control of temperature is needed.

  5. Quantum thermal machines driven by vacuum forces

    NASA Astrophysics Data System (ADS)

    Terças, Hugo; Ribeiro, Sofia; Pezzutto, Marco; Omar, Yasser

    2017-02-01

    We propose a quantum thermal machine composed of two nanomechanical resonators (two membranes suspended over a trench in a substrate) placed a few μ m from each other. The quantum thermodynamical cycle is powered by the Casimir interaction between the resonators and the working fluid is the polariton resulting from the mixture of the flexural (out-of-plane) vibrations. With the help of piezoelectric cells, we select and sweep the polariton frequency cyclically. We calculate the performance of the proposed quantum thermal machines and show that high efficiencies are achieved thanks to (i) the strong coupling between the resonators and (ii) the large difference between the membrane stiffnesses. Our findings can be of particular importance for applications in nanomechanical technologies where a sensitive control of temperature is needed.

  6. ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces.

    PubMed

    Waldher, Benjamin; Kuta, Jadwiga; Chen, Samuel; Henson, Neil; Clark, Aurora E

    2010-09-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy-to-use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.

  7. Hamiltonian of mean force for damped quantum systems.

    PubMed

    Hilt, Stefanie; Thomas, Benedikt; Lutz, Eric

    2011-09-01

    We consider a quantum system linearly coupled to a reservoir of harmonic oscillators. For finite coupling strengths, the stationary distribution of the damped system deviates from the predictions of standard thermodynamics. With the help of the quantum Hamiltonian of mean force, we quantify this deviation exactly for a harmonic oscillator and provide approximations in the limit of high and low temperatures and weak and strong couplings. Moreover, in the semiclassical regime, we use the quantum Smoluchowski equation to obtain results valid for any potential. We finally give a physical interpretation of the deviation in terms of the initial system-reservoir coupling.

  8. Quantum Zeno Suppression of Intramolecular Forces

    NASA Astrophysics Data System (ADS)

    Wüster, S.

    2017-07-01

    We show that Born-Oppenheimer surfaces can intrinsically decohere, implying loss of coherence among constituent electronic basis states. We consider the example of interatomic forces due to resonant dipole-dipole interactions within a dimer of highly excited Rydberg atoms, embedded in an ultracold gas. These forces rely on a coherent superposition of two-atom electronic states, which is destroyed by continuous monitoring of the dimer state through a detection scheme utilizing the background gas atoms. We show that this intrinsic decoherence of the molecular energy surface can gradually deteriorate a repulsive dimer state, causing a mixing of attractive and repulsive character. For sufficiently strong decoherence, a Zeno-like effect causes a complete cessation of interatomic forces. We finally show how short decohering pulses can controllably redistribute population between the different molecular energy surfaces.

  9. Quantum force of tunneling macrospins with a mechanical resonator

    NASA Astrophysics Data System (ADS)

    Kim, Gwang-Hee

    2017-09-01

    We study force dynamics of macropsin of molecular magnets coupled to a torsional resonator. In the presence of an ac field and a static field with a gradient, the force is shown to display various types of quantum oscillations which depend upon the coupling strength and the frequency of torsional oscillations. Optimal conditions for observing them will be discussed within the framework of experimentally controllable parameters.

  10. The effect of a mechanical force on quantum reaction rate: quantum Bell formula.

    PubMed

    Makarov, Dmitrii E

    2011-11-21

    The purpose of this note is to derive a quantum-mechanical analog of Bell's formula, which describes the sensitivity of a chemical reaction to a mechanical pulling force. According to this formula, the reaction rate depends exponentially on the force f, i.e., k(f) ~ exp(f/f(c)), where the force scale f(c) is estimated as the thermal energy k(B)T divided by a distance a between the reactant and transition states along the pulling coordinate. Here I use instanton theory to show that, at low temperatures where quantum tunneling is dominant, this force scale becomes f(c) ~ ℏω/a (in the limit where frictional damping is absent) or f(c) ~ ℏτ(-1)/a (in the strong damping limit). Here ω is a characteristic vibration frequency along the pulling coordinate and τ is a characteristic relaxation time in the reactant state. That is, unlike the classical case where f(c) is unaffected by dissipation, this force scale becomes friction dependent in the quantum limit. I further derive higher-order corrections in the force dependence of the rate, describe generalizations to many degrees of freedom, and discuss connection to other quantum rate theories.

  11. Quantum mechanical force field for water with explicit electronic polarization.

    PubMed

    Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

    2013-08-07

    A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

  12. Quantum mechanical force field for water with explicit electronic polarization

    PubMed Central

    Han, Jaebeom; Mazack, Michael J. M.; Zhang, Peng; Truhlar, Donald G.; Gao, Jiali

    2013-01-01

    A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 106 self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

  13. Non-Schroedinger forces and pilot waves in quantum cosmology

    NASA Astrophysics Data System (ADS)

    Tipler, Frank J.

    1987-09-01

    The version of the pilot wave interpretation of quantum mechanics using a nonlocal non-Schroedinger force is found to be inconsistent when applied to distributions with small numbers of particles. Any version of the pilot wave interpretation is shown to require the universe to move along a single trajectory. It is suggested that no version of the pilot wave interpretation can be applied to the wavefunction of quantum cosmology, because in any version of this interpretation there is only one particle, the universe.

  14. Force law in material media, hidden momentum and quantum phases

    SciTech Connect

    Kholmetskii, Alexander L.; Missevitch, Oleg V.; Yarman, T.

    2016-06-15

    We address to the force law in classical electrodynamics of material media, paying attention on the force term due to time variation of hidden momentum of magnetic dipoles. We highlight that the emergence of this force component is required by the general theorem, deriving zero total momentum for any static configuration of charges/currents. At the same time, we disclose the impossibility to add this force term covariantly to the Lorentz force law in material media. We further show that the adoption of the Einstein–Laub force law does not resolve the issue, because for a small electric/magnetic dipole, the density of Einstein–Laub force integrates exactly to the same equation, like the Lorentz force with the inclusion of hidden momentum contribution. Thus, none of the available expressions for the force on a moving dipole is compatible with the relativistic transformation of force, and we support this statement with a number of particular examples. In this respect, we suggest applying the Lagrangian approach to the derivation of the force law in a magnetized/polarized medium. In the framework of this approach we obtain the novel expression for the force on a small electric/magnetic dipole, with the novel expression for its generalized momentum. The latter expression implies two novel quantum effects with non-topological phases, when an electric dipole is moving in an electric field, and when a magnetic dipole is moving in a magnetic field. These phases, in general, are not related to dynamical effects, because they are not equal to zero, when the classical force on a dipole is vanishing. The implications of the obtained results are discussed.

  15. Force law in material media, hidden momentum and quantum phases

    NASA Astrophysics Data System (ADS)

    Kholmetskii, Alexander L.; Missevitch, Oleg V.; Yarman, T.

    2016-06-01

    We address to the force law in classical electrodynamics of material media, paying attention on the force term due to time variation of hidden momentum of magnetic dipoles. We highlight that the emergence of this force component is required by the general theorem, deriving zero total momentum for any static configuration of charges/currents. At the same time, we disclose the impossibility to add this force term covariantly to the Lorentz force law in material media. We further show that the adoption of the Einstein-Laub force law does not resolve the issue, because for a small electric/magnetic dipole, the density of Einstein-Laub force integrates exactly to the same equation, like the Lorentz force with the inclusion of hidden momentum contribution. Thus, none of the available expressions for the force on a moving dipole is compatible with the relativistic transformation of force, and we support this statement with a number of particular examples. In this respect, we suggest applying the Lagrangian approach to the derivation of the force law in a magnetized/polarized medium. In the framework of this approach we obtain the novel expression for the force on a small electric/magnetic dipole, with the novel expression for its generalized momentum. The latter expression implies two novel quantum effects with non-topological phases, when an electric dipole is moving in an electric field, and when a magnetic dipole is moving in a magnetic field. These phases, in general, are not related to dynamical effects, because they are not equal to zero, when the classical force on a dipole is vanishing. The implications of the obtained results are discussed.

  16. Parallel Decomposition of the Fictitious Lagrangian Algorithm and its Accuracy for Molecular Dynamics Simulations of Semiconductors.

    NASA Astrophysics Data System (ADS)

    Yeh, Mei-Ling

    We have performed a parallel decomposition of the fictitious Lagrangian method for molecular dynamics with tight-binding total energy expression into the hypercube computer. This is the first time in literature that the dynamical simulation of semiconducting systems containing more than 512 silicon atoms has become possible with the electrons treated as quantum particles. With the utilization of the Intel Paragon system, our timing analysis predicts that our code is expected to perform realistic simulations on very large systems consisting of thousands of atoms with time requirements of the order of tens of hours. Timing results and performance analysis of our parallel code are presented in terms of calculation time, communication time, and setup time. The accuracy of the fictitious Lagrangian method in molecular dynamics simulation is also investigated, especially the energy conservation of the total energy of ions. We find that the accuracy of the fictitious Lagrangian scheme in small silicon cluster and very large silicon system simulations is good for as long as the simulations proceed, even though we quench the electronic coordinates to the Born-Oppenheimer surface only in the beginning of the run. The kinetic energy of electrons does not increase as time goes on, and the energy conservation of the ionic subsystem remains very good. This means that, as far as the ionic subsystem is concerned, the electrons are on the average in the true quantum ground states. We also tie up some odds and ends regarding a few remaining questions about the fictitious Lagrangian method, such as the difference between the results obtained from the Gram-Schmidt and SHAKE method of orthonormalization, and differences between simulations where the electrons are quenched to the Born -Oppenheimer surface only once compared with periodic quenching.

  17. Quantum and thermal dispersion forces: application to graphene nanoribbons.

    PubMed

    Drosdoff, D; Woods, Lilia M

    2014-01-17

    The van der Waals dispersion force between graphene nanoribbons is investigated. For this purpose, a nonretarded Lifshitz-like formula for parallel 1D systems is presented within the random phase approximation. Using the response properties of the ribbons from a tight binding model, it is found that the qualitative behavior of the force is similar to the one between two insulating 1D systems. On the other hand, the quantum mechanical van der Waals force can become thermal in nature when the nanoribbons have sufficiently strong chemical potential. It is found that this tuning capability is due to the unique dielectric properties of graphene nanoribbons. Results for other typical 1D materials are also presented, which enable building a better understanding of this ubiquitous force at reduced dimensions.

  18. Statistics of work performed on a forced quantum oscillator.

    PubMed

    Talkner, Peter; Burada, P Sekhar; Hänggi, Peter

    2008-07-01

    Various aspects of the statistics of work performed by an external classical force on a quantum mechanical system are elucidated for a driven harmonic oscillator. In this special case two parameters are introduced that are sufficient to completely characterize the force protocol. Explicit results for the characteristic function of work and the corresponding probability distribution are provided and discussed for three different types of initial states of the oscillator: microcanonical, canonical, and coherent states. Depending on the choice of the initial state the probability distributions of the performed work may greatly differ. This result in particular also holds true for identical force protocols. General fluctuation and work theorems holding for microcanonical and canonical initial states are confirmed.

  19. U-2 Spy Plane With Fictitious NASA Markings

    NASA Technical Reports Server (NTRS)

    1960-01-01

    After Francis Gary Powers was shot down over the Soviet Union during a CIA spy flight on May 1. 1960, NASA issued a press release with a cover story about a U-2 conducting weather research that may have strayed off course after the pilot reported difficulties with his oxygen equipment. To bolster the cover-up, a U-2 was quickly painted in NASA markings, with a fictitious NASA serial number, and put on display for the news media at the NASA Flight Research Center at Edwards Air Force Base on May 6, 1960. The U-2 cover story in 1956 was that it was an NACA plane to conduct high-altitude weather research. But various observers doubted this story from the beginning. Certainly the Soviets did not believe it once the aircraft began overflying their territory. The NASA cover story quickly blew up in the agency's face when both Gary Powers and aircraft wreckage were displayed by the Soviet Union, proving that it was a reconnaissance aircraft. This caused embarrassment for several top NASA officials.

  20. Magnetic resonance force microscopy and a solid state quantum computer.

    SciTech Connect

    Pelekhov, D. V.; Martin, I.; Suter, A.; Reagor, D. W.; Hammel, P. C.

    2001-01-01

    A Quantum Computer (QC) is a device that utilizes the principles of Quantum Mechanics to perform computations. Such a machine would be capable of accomplishing tasks not achievable by means of any conventional digital computer, for instance factoring large numbers. Currently it appears that the QC architecture based on an array of spin quantum bits (qubits) embedded in a solid-state matrix is one of the most promising approaches to fabrication of a scalable QC. However, the fabrication and operation of a Solid State Quantum Computer (SSQC) presents very formidable challenges; primary amongst these are: (1) the characterization and control of the fabrication process of the device during its construction and (2) the readout of the computational result. Magnetic Resonance Force Microscopy (MRFM)--a novel scanning probe technique based on mechanical detection of magnetic resonance-provides an attractive means of addressing these requirements. The sensitivity of the MRFM significantly exceeds that of conventional magnetic resonance measurement methods, and it has the potential for single electron spin detection. Moreover, the MRFM is capable of true 3D subsurface imaging. These features will make MRFM an invaluable tool for the implementation of a spin-based QC. Here we present the general principles of MRFM operation, the current status of its development and indicate future directions for its improvement.

  1. Quantum state readout of individual quantum dots by electrostatic force detection

    NASA Astrophysics Data System (ADS)

    Miyahara, Yoichi; Roy-Gobeil, Antoine; Grutter, Peter

    2017-02-01

    Electric charge detection by atomic force microscopy (AFM) with single-electron resolution (e-EFM) is a promising way to investigate the electronic level structure of individual quantum dots (QDs). The oscillating AFM tip modulates the energy of the QDs, causing single electrons to tunnel between QDs and an electrode. The resulting oscillating electrostatic force changes the resonant frequency and damping of the AFM cantilever, enabling electrometry with a single-electron sensitivity. Quantitative electronic level spectroscopy is possible by sweeping the bias voltage. Charge stability diagram can be obtained by scanning the AFM tip around the QD. e-EFM technique enables to investigate individual colloidal nanoparticles and self-assembled QDs without nanoscale electrodes. e-EFM is a quantum electromechanical system where the back-action of a tunneling electron is detected by AFM; it can also be considered as a mechanical analog of admittance spectroscopy with a radio frequency resonator, which is emerging as a promising tool for quantum state readout for quantum computing. In combination with the topography imaging capability of the AFM, e-EFM is a powerful tool for investigating new nanoscale material systems which can be used as quantum bits.

  2. A quantum mechanical polarizable force field for biomolecular interactions

    PubMed Central

    Donchev, A. G.; Ozrin, V. D.; Subbotin, M. V.; Tarasov, O. V.; Tarasov, V. I.

    2005-01-01

    We introduce a quantum mechanical polarizable force field (QMPFF) fitted solely to QM data at the MP2/aTZ(-hp) level. Atomic charge density is modeled by point-charge nuclei and floating exponentially shaped electron clouds. The functional form of interaction energy parallels quantum mechanics by including electrostatic, exchange, induction, and dispersion terms. Separate fitting of each term to the counterpart calculated from high-quality QM data ensures high transferability of QMPFF parameters to different molecular environments, as well as accurate fit to a broad range of experimental data in both gas and liquid phases. QMPFF, which is much more efficient than ab initio QM, is optimized for the accurate simulation of biomolecular systems and the design of drugs. PMID:15911753

  3. Complex Squeezing and Force Measurement Beyond the Standard Quantum Limit.

    PubMed

    Buchmann, L F; Schreppler, S; Kohler, J; Spethmann, N; Stamper-Kurn, D M

    2016-07-15

    A continuous quantum field, such as a propagating beam of light, may be characterized by a squeezing spectrum that is inhomogeneous in frequency. We point out that homodyne detectors, which are commonly employed to detect quantum squeezing, are blind to squeezing spectra in which the correlation between amplitude and phase fluctuations is complex. We find theoretically that such complex squeezing is a component of ponderomotive squeezing of light through cavity optomechanics. We propose a detection scheme called synodyne detection, which reveals complex squeezing and allows the accounting of measurement backaction. Even with the optomechanical system subject to continuous measurement, such detection allows the measurement of one component of an external force with sensitivity only limited by the mechanical oscillator's thermal occupation.

  4. Complex Squeezing and Force Measurement Beyond the Standard Quantum Limit

    NASA Astrophysics Data System (ADS)

    Buchmann, L. F.; Schreppler, S.; Kohler, J.; Spethmann, N.; Stamper-Kurn, D. M.

    2016-07-01

    A continuous quantum field, such as a propagating beam of light, may be characterized by a squeezing spectrum that is inhomogeneous in frequency. We point out that homodyne detectors, which are commonly employed to detect quantum squeezing, are blind to squeezing spectra in which the correlation between amplitude and phase fluctuations is complex. We find theoretically that such complex squeezing is a component of ponderomotive squeezing of light through cavity optomechanics. We propose a detection scheme called synodyne detection, which reveals complex squeezing and allows the accounting of measurement backaction. Even with the optomechanical system subject to continuous measurement, such detection allows the measurement of one component of an external force with sensitivity only limited by the mechanical oscillator's thermal occupation.

  5. Measurement-only topological quantum computation without forced measurements

    NASA Astrophysics Data System (ADS)

    Zheng, Huaixiu; Dua, Arpit; Jiang, Liang

    2016-12-01

    We investigate the measurement-only topological quantum computation (MOTQC) approach proposed by Bonderson et al (2008 Phys. Rev. Lett. 101 010501) where the braiding operation is shown to be equivalent to a series of topological charge ‘forced measurements’ of anyons. In a forced measurement, the charge measurement is forced to yield the desired outcome (e.g. charge 0) via repeatedly measuring charges in different bases. This is a probabilistic process with a certain success probability for each trial. In practice, the number of measurements needed will vary from run to run. We show that such an uncertainty associated with forced measurements can be removed by simulating the braiding operation using a fixed number of three measurements supplemented by a correction operator. Furthermore, we demonstrate that in practice we can avoid applying the correction operator in hardware by implementing it in software. Our findings greatly simplify the MOTQC proposal and only require the capability of performing charge measurements to implement topologically protected transformations generated by braiding exchanges without physically moving anyons.

  6. Quantum mechanical force fields for condensed phase molecular simulations

    NASA Astrophysics Data System (ADS)

    Giese, Timothy J.; York, Darrin M.

    2017-09-01

    Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

  7. Biodiversity and Human Ecology: Analysis and Resolution of Fictitious Conflict.

    ERIC Educational Resources Information Center

    Snow, Neil; Beiswenger, Jane M.

    1997-01-01

    Presents an exercise that addresses issues of biodiversity, human ecology, and tropical forest loss which requires students to consider several factors surrounding three fictitious land-use scenarios. Stimulates students to first review and then openly debate situations that require the simultaneous consideration of many factors. (JRH)

  8. Imagining fictitious and future experiences: Evidence from developmental amnesia

    PubMed Central

    Maguire, Eleanor A.; Vargha-Khadem, Faraneh; Hassabis, Demis

    2010-01-01

    Patients with bilateral hippocampal damage acquired in adulthood who are amnesic for past events have also been reported to be impaired at imagining fictitious and future experiences. One such patient, P01, however, was found to be unimpaired on these tasks despite dense amnesia and 50% volume loss in both hippocampi. P01 might be an atypical case, and in order to investigate this we identified another patient with a similar neuropsychological profile. Jon is a well-characterised patient with developmental amnesia and 50% volume loss in his hippocampi. Interestingly both Jon and P01 retain some recognition memory ability, and show activation of residual hippocampal tissue during fMRI. Jon's ability to construct fictitious and future scenarios was compared with the adult-acquired cases previously reported on this task and control participants. In contrast to the adult-acquired cases, but similar to P01, Jon was able to richly imagine both fictitious and future experiences in a comparable manner to control participants. Moreover, his constructions were spatially coherent. We speculate that the hippocampal activation during fMRI noted previously in P01 and Jon might indicate some residual hippocampal function which is sufficient to support their preserved ability to imagine fictitious and future scenarios. PMID:20603137

  9. Attractive forces between ions in quantum plasmas: Failure of linearized quantum hydrodynamics

    NASA Astrophysics Data System (ADS)

    Bonitz, M.; Pehlke, E.; Schoof, T.

    2013-03-01

    In a recent Letter [P. K. Shukla and B. Eliasson, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.108.165007 108, 165007 (2012)] the discovery of a new attractive force between protons in a hydrogen plasma was reported that would be responsible for the formation of molecules and of a proton lattice. Here we show, based on ab initio density functional calculations and general considerations, that these predictions are not correct and caused by using linearized quantum hydrodynamics beyond the limits of its applicability.

  10. Fictitious magnetic-field gradients in optical microtraps as an experimental tool for interrogating and manipulating cold atoms

    NASA Astrophysics Data System (ADS)

    Albrecht, B.; Meng, Y.; Clausen, C.; Dareau, A.; Schneeweiss, P.; Rauschenbeutel, A.

    2016-12-01

    Optical microtraps provide a strong spatial confinement for laser-cooled atoms. They can, e.g., be realized with strongly focused trapping light beams or the optical near fields of nanoscale waveguides and photonic nanostructures. Atoms in such traps often experience strongly spatially varying ac Stark shifts which are proportional to the magnetic quantum number of the respective energy level. These inhomogeneous fictitious magnetic fields can cause a displacement of the trapping potential that depends on the Zeeman state. Hitherto, this effect was mainly perceived as detrimental in optical microtraps. However, it also provides a means to probe and to manipulate the motional state of the atoms in the trap by driving transitions between Zeeman states. Furthermore, by applying additional real or fictitious magnetic fields, the state dependence of the trapping potential can be controlled. Here, using laser-cooled atoms that are confined in a nanofiber-based optical dipole trap, we employ this control in order to tune the microwave coupling of motional quantum states. We record corresponding microwave spectra which allow us to infer the trap parameters as well as the temperature of the atoms. Finally, we reduce the mean number of motional quanta in one spatial dimension to =0.3 (1 ) by microwave sideband cooling. Our work shows that the inherent fictitious magnetic fields in optical microtraps expand the experimental toolbox for interrogating and manipulating cold atoms.

  11. Fictitious sources in X-ray optics of defect crystals

    SciTech Connect

    Punegov, V.I.; Yurkin, V.M.

    1994-11-01

    Using the formalism of fictitious sources, X-ray Laue diffraction in a wedge-shaped defect crystal is analyzed. Expressions for the aperture and period of interference are obtained. These parameters are shown to depend on the degree of perfection (the static Debye-Waller factor) of a periodic structure. A criterion for the interference pattern contrast with allowance for coherently and diffusely scattered intensity is given. 5 refs., 2 figs.

  12. Nanofiber-based atom trap created by combining fictitious and real magnetic fields

    NASA Astrophysics Data System (ADS)

    Schneeweiss, Philipp; Le Kien, Fam; Rauschenbeutel, Arno

    2014-01-01

    We propose a trap for cold neutral atoms using a fictitious magnetic field induced by a nanofiber-guided light field in conjunction with an external magnetic bias field. In close analogy to magnetic side-guide wire traps realized with current-carrying wires, a trapping potential can be formed when applying a homogeneous magnetic bias field perpendicular to the fiber axis. We discuss this scheme in detail for laser-cooled cesium atoms and find trap depths and trap frequencies comparable to the two-color nanofiber-based trapping scheme but with one order of magnitude lower power of the trapping laser field. Moreover, the proposed scheme allows one to bring the atoms closer to the nanofiber surface, thereby enabling efficient optical interfacing of the atoms with additional light fields. Specifically, optical depths per atom, σ0/Aeff, of more than 0.4 are predicted, making this system eligible for nanofiber-based nonlinear and quantum optics experiments.

  13. A Lattice Boltzmann Fictitious Domain Method for Modeling Red Blood Cell Deformation and Multiple-Cell Hydrodynamic Interactions in Flow

    SciTech Connect

    Shi, Xing; Lin, Guang; Zou, Jianfeng; Fedosov, Dmitry A.

    2013-07-20

    To model red blood cell (RBC) deformation in flow, the recently developed LBM-DLM/FD method ([Shi and Lim, 2007)29], derived from the lattice Boltzmann method and the distributed Lagrange multiplier/fictitious domain methodthe fictitious domain method, is extended to employ the mesoscopic network model for simulations of red blood cell deformation. The flow is simulated by the lattice Boltzmann method with an external force, while the network model is used for modeling red blood cell deformation and the fluid-RBC interaction is enforced by the Lagrange multiplier. To validate parameters of the RBC network model, sThe stretching numerical tests on both coarse and fine meshes are performed and compared with the corresponding experimental data to validate the parameters of the RBC network model. In addition, RBC deformation in pipe flow and in shear flow is simulated, revealing the capacity of the current method for modeling RBC deformation in various flows.

  14. Critical Casimir forces from the equation of state of quantum critical systems

    NASA Astrophysics Data System (ADS)

    Rançon, Adam; Henry, Louis-Paul; Rose, Félix; Cardozo, David Lopes; Dupuis, Nicolas; Holdsworth, Peter C. W.; Roscilde, Tommaso

    2016-10-01

    The mapping between a classical length and inverse temperature as imaginary time provides a direct equivalence between the Casimir force of a classical system in D dimensions and internal energy of a quantum system in d =D -1 dimensions. The scaling functions of the critical Casimir force of the classical system with periodic boundaries thus emerge from the analysis of the symmetry related quantum critical point. We show that both nonperturbative renormalization group and quantum Monte Carlo analysis of quantum critical points provide quantitative estimates for the critical Casimir force in the corresponding classical model, giving access to widely different aspect ratios for the geometry of confined systems. In light of these results, we propose protocols for the realization of critical Casimir forces for periodic boundaries through state-of-the-art cold-atom and solid-state experiments.

  15. Quantum-trajectory approach to the stochastic thermodynamics of a forced harmonic oscillator.

    PubMed

    Horowitz, Jordan M

    2012-03-01

    I formulate a quantum stochastic thermodynamics for the quantum trajectories of a continuously monitored forced harmonic oscillator coupled to a thermal reservoir. Consistent trajectory-dependent definitions are introduced for work, heat, and entropy, through engineering the thermal reservoir from a sequence of two-level systems. Within this formalism the connection between irreversibility and entropy production is analyzed and confirmed by proving a detailed fluctuation theorem for quantum trajectories. Finally, possible experimental verifications are discussed.

  16. Bohmian dynamics on subspaces using linearized quantum force.

    PubMed

    Rassolov, Vitaly A; Garashchuk, Sophya

    2004-04-15

    In the de Broglie-Bohm formulation of quantum mechanics the time-dependent Schrodinger equation is solved in terms of quantum trajectories evolving under the influence of quantum and classical potentials. For a practical implementation that scales favorably with system size and is accurate for semiclassical systems, we use approximate quantum potentials. Recently, we have shown that optimization of the nonclassical component of the momentum operator in terms of fitting functions leads to the energy-conserving approximate quantum potential. In particular, linear fitting functions give the exact time evolution of a Gaussian wave packet in a locally quadratic potential and can describe the dominant quantum-mechanical effects in the semiclassical scattering problems of nuclear dynamics. In this paper we formulate the Bohmian dynamics on subspaces and define the energy-conserving approximate quantum potential in terms of optimized nonclassical momentum, extended to include the domain boundary functions. This generalization allows a better description of the non-Gaussian wave packets and general potentials in terms of simple fitting functions. The optimization is performed independently for each domain and each dimension. For linear fitting functions optimal parameters are expressed in terms of the first and second moments of the trajectory distribution. Examples are given for one-dimensional anharmonic systems and for the collinear hydrogen exchange reaction.

  17. Casimir Forces and Quantum Friction from Ginzburg Radiation in Atomic Bose-Einstein Condensates.

    PubMed

    Marino, Jamir; Recati, Alessio; Carusotto, Iacopo

    2017-01-27

    We theoretically propose an experimentally viable scheme to use an impurity atom in an atomic Bose-Einstein condensate, in order to realize condensed-matter analogs of quantum vacuum effects. In a suitable atomic level configuration, the collisional interaction between the impurity atom and the density fluctuations in the condensate can be tailored to closely reproduce the electric-dipole coupling of quantum electrodynamics. By virtue of this analogy, we recover and extend the paradigm of electromagnetic vacuum forces to the domain of cold atoms, showing in particular the emergence, at supersonic atomic speeds, of a novel power-law scaling of the Casimir force felt by the atomic impurity, as well as the occurrence of a quantum frictional force, accompanied by the Ginzburg emission of Bogoliubov quanta. Observable consequences of these quantum vacuum effects in realistic spectroscopic experiments are discussed.

  18. Casimir Forces and Quantum Friction from Ginzburg Radiation in Atomic Bose-Einstein Condensates

    NASA Astrophysics Data System (ADS)

    Marino, Jamir; Recati, Alessio; Carusotto, Iacopo

    2017-01-01

    We theoretically propose an experimentally viable scheme to use an impurity atom in an atomic Bose-Einstein condensate, in order to realize condensed-matter analogs of quantum vacuum effects. In a suitable atomic level configuration, the collisional interaction between the impurity atom and the density fluctuations in the condensate can be tailored to closely reproduce the electric-dipole coupling of quantum electrodynamics. By virtue of this analogy, we recover and extend the paradigm of electromagnetic vacuum forces to the domain of cold atoms, showing in particular the emergence, at supersonic atomic speeds, of a novel power-law scaling of the Casimir force felt by the atomic impurity, as well as the occurrence of a quantum frictional force, accompanied by the Ginzburg emission of Bogoliubov quanta. Observable consequences of these quantum vacuum effects in realistic spectroscopic experiments are discussed.

  19. Reply to ``Comment on `Attractive forces between ions in quantum plasmas: Failure of linearized quantum hydrodynamics' ''

    NASA Astrophysics Data System (ADS)

    Bonitz, M.; Pehlke, E.; Schoof, T.

    2013-03-01

    This is the last of a series of three papers. In the first [Phys. Rev. E10.1103/PhysRevE.87.033105 87, 033105 (2013)], the same authors presented a critical analysis of the prediction of “novel attractive forces” between protons in dense hydrogen put forward by Shukla and Eliasson in a recent Letter [Phys. Rev. Lett.10.1103/PhysRevLett.108.165007 108, 165007 (2012)]. Based on ab initio density functional theory (DFT) calculations and general considerations, it was shown that no such force exists. In the second of the three papers [Phys. Rev. E10.1103/PhysRevE.87.037101 87, 037101 (2013)], Shukla, Eliasson, and Akbari-Moghanjoughi (SEA) rejected this analysis. SEA did not discuss our arguments but claimed that the discrepancy between their quantum hydrodynamic model (QHD) and DFT is due to a failure of the latter. It is the purpose of the present Reply to demonstrate that this claim is incorrect because DFT is more accurate than QHD, by construction.

  20. Force on a moving point impurity due to quantum fluctuations in a Bose-Einstein condensate

    SciTech Connect

    Roberts, D. C.

    2006-07-15

    An analytic expression is derived for a force on a weak point impurity arising from the scattering of quantum fluctuations in a slow-moving, weakly interacting, three-dimensional Bose-Einstein condensate at zero temperature. In an infinitely extended geometry, this force is shown to exist at any arbitrarily small flow velocity below Landau's critical velocity. Furthermore, this force is shown to be directly proportional to the flow speed.

  1. Generalized fictitious methods for fluid-structure interactions: Analysis and simulations

    NASA Astrophysics Data System (ADS)

    Yu, Yue; Baek, Hyoungsu; Karniadakis, George Em

    2013-07-01

    We present a new fictitious pressure method for fluid-structure interaction (FSI) problems in incompressible flow by generalizing the fictitious mass and damping methods we published previously in [1]. The fictitious pressure method involves modification of the fluid solver whereas the fictitious mass and damping methods modify the structure solver. We analyze all fictitious methods for simplified problems and obtain explicit expressions for the optimal reduction factor (convergence rate index) at the FSI interface [2]. This analysis also demonstrates an apparent similarity of fictitious methods to the FSI approach based on Robin boundary conditions, which have been found to be very effective in FSI problems. We implement all methods, including the semi-implicit Robin based coupling method, in the context of spectral element discretization, which is more sensitive to temporal instabilities than low-order methods. However, the methods we present here are simple and general, and hence applicable to FSI based on any other spatial discretization. In numerical tests, we verify the selection of optimal values for the fictitious parameters for simplified problems and for vortex-induced vibrations (VIV) even at zero mass ratio ("for-ever-resonance"). We also develop an empirical a posteriori analysis for complex geometries and apply it to 3D patient-specific flexible brain arteries with aneurysms for very large deformations. We demonstrate that the fictitious pressure method enhances stability and convergence, and is comparable or better in most cases to the Robin approach or the other fictitious methods.

  2. Practical Schemes for Accurate Forces in Quantum Monte Carlo.

    PubMed

    Moroni, S; Saccani, S; Filippi, C

    2014-11-11

    While the computation of interatomic forces has become a well-established practice within variational Monte Carlo (VMC), the use of the more accurate Fixed-Node Diffusion Monte Carlo (DMC) method is still largely limited to the computation of total energies on structures obtained at a lower level of theory. Algorithms to compute exact DMC forces have been proposed in the past, and one such scheme is also put forward in this work, but remain rather impractical due to their high computational cost. As a practical route to DMC forces, we therefore revisit here an approximate method, originally developed in the context of correlated sampling and named here the Variational Drift-Diffusion (VD) approach. We thoroughly investigate its accuracy by checking the consistency between the approximate VD force and the derivative of the DMC potential energy surface for the SiH and C2 molecules and employ a wide range of wave functions optimized in VMC to assess its robustness against the choice of trial function. We find that, for all but the poorest wave function, the discrepancy between force and energy is very small over all interatomic distances, affecting the equilibrium bond length obtained with the VD forces by less than 0.004 au. Furthermore, when the VMC forces are approximate due to the use of a partially optimized wave function, the DMC forces have smaller errors and always lead to an equilibrium distance in better agreement with the experimental value. We also show that the cost of computing the VD forces is only slightly larger than the cost of calculating the DMC energy. Therefore, the VD approximation represents a robust and efficient approach to compute accurate DMC forces, superior to the VMC counterparts.

  3. Coupled harmonic oscillators for the measurement of a weak classical force at the standard quantum limit

    SciTech Connect

    Leaci, Paola; Ortolan, Antonello

    2007-12-15

    We discuss limitations in precision measurements of a weak classical force coupled to quantum mechanical systems, the so-called standard quantum limit (SQL). Among the several contexts exploiting the measurement of classical signals, gravitational wave (GW) detection is of paramount importance. In this framework, we analyze the quantum limited sensitivity of a free test mass, a quantum mechanical harmonic oscillator, two harmonic oscillators with equal masses and different resonance frequencies, and finally two mechanical oscillators with different masses and resonating at the same frequency. The sensitivity analysis of the latter two cases illustrates the potentialities of back-action reduction and classical impedance matching schemes, respectively. By examining coupled quantum oscillators as detectors of classical signals, we found a viable path to approach the SQL for planned or operating GW detectors, such as DUAL and AURIGA.

  4. General approach to quantum-classical hybrid systems and geometric forces.

    PubMed

    Zhang, Qi; Wu, Biao

    2006-11-10

    We present a general theoretical framework for a hybrid system that is composed of a quantum subsystem and a classical subsystem. We approach such a system with a simple canonical transformation which is particularly effective when the quantum subsystem is dynamically much faster than the classical counterpart, which is commonly the case in hybrid systems. Moreover, this canonical transformation generates a vector potential which, on one hand, gives rise to the familiar Berry phase in the fast quantum dynamics and, on the other hand, yields a Lorentz-like geometric force in the slow classical dynamics.

  5. Algorithmic differentiation and the calculation of forces by quantum Monte Carlo.

    PubMed

    Sorella, Sandro; Capriotti, Luca

    2010-12-21

    We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force components of a system with M atoms with a computational effort comparable with the one to obtain the total energy. Few examples illustrating the method for an electronic system containing several water molecules are presented. With the present technique, the calculation of finite-temperature thermodynamic properties of materials with quantum Monte Carlo will be feasible in the near future.

  6. Quantum lock-in force sensing using optical clock Doppler velocimetry.

    PubMed

    Shaniv, Ravid; Ozeri, Roee

    2017-02-10

    Force sensors are at the heart of different technologies such as atomic force microscopy or inertial sensing. These sensors often rely on the measurement of the displacement amplitude of mechanical oscillators under applied force. The best sensitivity is typically achieved when the force is alternating at the mechanical resonance frequency of the oscillator, thus increasing its response by the mechanical quality factor. The measurement of low-frequency forces, that are below resonance, is a more difficult task as the resulting oscillation amplitudes are significantly lower. Here we use a single-trapped (88)Sr(+) ion as a force sensor. The ion is electrically driven at a frequency much lower than the trap resonance frequency. We measure small amplitude of motion by measuring the periodic Doppler shift of an atomic optical clock transition, enhanced using the quantum lock-in technique. We report frequency force detection sensitivity as low as 2.8 × 10(-20) NHz(-1/2).

  7. Quantum lock-in force sensing using optical clock Doppler velocimetry

    NASA Astrophysics Data System (ADS)

    Shaniv, Ravid; Ozeri, Roee

    2017-02-01

    Force sensors are at the heart of different technologies such as atomic force microscopy or inertial sensing. These sensors often rely on the measurement of the displacement amplitude of mechanical oscillators under applied force. The best sensitivity is typically achieved when the force is alternating at the mechanical resonance frequency of the oscillator, thus increasing its response by the mechanical quality factor. The measurement of low-frequency forces, that are below resonance, is a more difficult task as the resulting oscillation amplitudes are significantly lower. Here we use a single-trapped 88Sr+ ion as a force sensor. The ion is electrically driven at a frequency much lower than the trap resonance frequency. We measure small amplitude of motion by measuring the periodic Doppler shift of an atomic optical clock transition, enhanced using the quantum lock-in technique. We report frequency force detection sensitivity as low as 2.8 × 10-20 NHz-1/2.

  8. Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

    PubMed Central

    Donchev, A. G.; Galkin, N. G.; Illarionov, A. A.; Khoruzhii, O. V.; Olevanov, M. A.; Ozrin, V. D.; Subbotin, M. V.; Tarasov, V. I.

    2006-01-01

    We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the simulations show excellent agreement with a variety of experimental thermodynamic and structural data, as good or better than that provided by specialized water potentials. In particular, QMPFF2 is the only ab initio force field to accurately reproduce the anomalous temperature dependence of water density to our knowledge. The ability of the same force field to successfully simulate the properties of both organic molecules and water suggests it will be useful for simulations of proteins and protein–ligand interactions in the aqueous environment. PMID:16723394

  9. Quantum-mechanical theory of stress and force

    NASA Astrophysics Data System (ADS)

    Nielsen, O. H.; Martin, Richard M.

    1985-09-01

    The stress theorem presented previously by the present authors is derived in detail and is related to the virial and force theorems. Stress fields are considered in two alternative forms, both of which give the same macroscopic stress and forces on nuclei when integrated over appropriate surfaces. A crucial concept is interactions that ``cross'' surfaces. Explicit forms of the stress field within the local-density approximation are given, together with a generalization of the approximate Liberman form for pressure. Reciprocal-space expressions and ab initio calculations are considered in detail in an accompanying paper.

  10. Quantum chemistry based force field for simulations of HMX

    SciTech Connect

    Smith, G.D.; Bharadwaj, R.K.

    1999-05-06

    The molecular geometries and conformational energies of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) and have been determined from high-level quantum chemistry calculations and have been used in parametrizing a classical potential function for simulations of HMX. Geometry optimizations for HMX and DDMD and rotational energy barrier searches for DDMD were performed at the B3LYP/6-311G** level, with subsequent single-point energy calculations at the MP2/6-311G** level. Four unique low-energy conformers were found for HMX, two whose conformational geometries correspond closely to those found in HMX polymorphs from crystallographic studies and two additional, lower energy conformers that are not seen in the crystalline phases. For DDMD, three unique low-energy conformers, and the rotational energy barriers between them, were located. In parametrizing the classical potential function for HMX, nonbonded repulsion/dispersion parameters, valence parameters, and parameters describing nitro group rotation and out-of-plane distortion at the amine nitrogen were taken from the previous studies of dimethylnitramine. Polar effects in HMX and DDMD were represented by sets of partial atomic charges that reproduce the electrostatic potential and dipole moments for the low-energy conformers of these molecules as determined from the quantum chemistry wave functions. Parameters describing conformational energetics for the C-N-C-N dihedrals were determined by fitting the classical potential function to reproduce relative conformational energies in HMX as found from quantum chemistry. The resulting potential was found to give a good representation of the conformer geometries and relative conformer energies in HMX and a reasonable description of the low-energy conformers and rotational energy barriers in DDMD.

  11. Quantum force of nanomagnets loosely fastened to the matrix in a magnetic field gradient

    NASA Astrophysics Data System (ADS)

    Kim, Gwang-Hee

    2016-11-01

    We study nanomagnets that exhibit quantum forces, but are not firmly fixed to the substrate. The Hamiltonian of a rotating spin system is derived in the presence of a microwave field and a transverse field gradient, and analytic expressions for the forces are obtained. We show that the period of the oscillating force depends upon the coupling constant of the system to the matrix and the total angular momentum, and we discuss the conditions under which they can be observed within the framework of experimentally controllable parameters.

  12. Explicit polarization: a quantum mechanical framework for developing next generation force fields.

    PubMed

    Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

    2014-09-16

    Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples

  13. Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

    PubMed Central

    2015-01-01

    Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems (“fragments”) to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative

  14. Debunking Coriolis Force Myths

    ERIC Educational Resources Information Center

    Shakur, Asif

    2014-01-01

    Much has been written and debated about the Coriolis force. Unfortunately, this has done little to demystify the paradoxes surrounding this fictitious force invoked by an observer in a rotating frame of reference. It is the purpose of this article to make another valiant attempt to slay the dragon of the Coriolis force! This will be done without…

  15. Debunking Coriolis Force Myths

    ERIC Educational Resources Information Center

    Shakur, Asif

    2014-01-01

    Much has been written and debated about the Coriolis force. Unfortunately, this has done little to demystify the paradoxes surrounding this fictitious force invoked by an observer in a rotating frame of reference. It is the purpose of this article to make another valiant attempt to slay the dragon of the Coriolis force! This will be done without…

  16. Ideal quantum gas in an expanding cavity: nature of nonadiabatic force.

    PubMed

    Nakamura, K; Avazbaev, S K; Sobirov, Z A; Matrasulov, D U; Monnai, T

    2011-04-01

    We consider a quantum gas of noninteracting particles confined in the expanding cavity and investigate the nature of the nonadiabatic force which is generated from the gas and acts on the cavity wall. First, with use of the time-dependent canonical transformation, which transforms the expanding cavity to the nonexpanding one, we can define the force operator. Second, applying the perturbative theory, which works when the cavity wall begins to move at time origin, we find that the nonadiabatic force is quadratic in the wall velocity and thereby does not break the time-reversal symmetry, in contrast with general belief. Finally, using an assembly of the transitionless quantum states, we obtain the nonadiabatic force exactly. The exact result justifies the validity of both the definition of the force operator and the issue of the perturbative theory. The mysterious mechanism of nonadiabatic transition with the use of transitionless quantum states is also explained. The study is done for both cases of the hard- and soft-wall confinement with the time-dependent confining length. ©2011 American Physical Society

  17. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  18. Development of a True Transition State Force Field from Quantum Mechanical Calculations.

    PubMed

    Madarász, Ádám; Berta, Dénes; Paton, Robert S

    2016-04-12

    Transition state force fields (TSFF) treated the TS structure as an artificial minimum on the potential energy surface in the past decades. The necessary parameters were developed either manually or by the Quantum-to-molecular mechanics method (Q2MM). In contrast with these approaches, here we propose to model the TS structures as genuine saddle points at the molecular mechanics level. Different methods were tested on small model systems of general chemical reactions such as protonation, nucleophilic attack, and substitution, and the new procedure led to more accurate models than the Q2MM-type parametrization. To demonstrate the practicality of our approach, transferrable parameters have been developed for Mo-catalyzed olefin metathesis using quantum mechanical properties as reference data. Based on the proposed strategy, any force field can be extended with true transition state force field (TTSFF) parameters, and they can be readily applied in several molecular mechanics programs as well.

  19. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  20. Nonequilibrium statistical mechanics of mixed quantum classical ensembles: application to noncontact atomic force microscopy.

    PubMed

    Kantorovich, L N

    2002-08-26

    Using the nonequilibrium statistical operator method, we suggest a new general method of treating dynamics of a combined system consisting of interacting classical and quantum parts. The method is illustrated on the tip dynamics in the noncontact atomic force microscopy (NC-AFM) where a macroscopic tip interacts with a quantum microscopic system (the surface and the nanotip). The derived general equation of motion for the tip and the Fokker-Planck equation, applicable even at low temperatures, contain memory effects and a friction term which should (at least partially) be responsible for the observed energy dissipation in NC-AFM experiments.

  1. The Space Structure, Force Fields and Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Krasnoholovets, Volodymyr; Chung, Ding-Yu

    2006-06-01

    It is proposed that the cosmic digital code consists of 1 and 0 for an attachment space and a detachment space, respectively. The attachment space attaches to an object, while the detachment space detaches from the object. The cosmic digital code relates to the reduction of > 4D space-time into 4D space-time and the derivation of the space structure. Through the detachment space, > 4D space-time is sliced into infinitely many 4D slices surrounding the 4D core attachment space. The space structurally is a partition space, or a lattice space. The lattice space consists of repetitive units of alternative attachment space and detachment space and provides for a coherent wave function and gauge force fields, while the partition space consists of separated continuous phases of attachment space and detachment space providing the space structure for the collapse of wave function and the permanent detachment or attachment of gauge bosons. Thus, the wave function and gauge bosons become pure physical fields. The mechanism for the emergence of the space structure is varying dimension numbers, ensuring the metric for the slicing of > 4D space-time.

  2. Repeatability of measurements: Non-Hermitian observables and quantum Coriolis force

    NASA Astrophysics Data System (ADS)

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-08-01

    A noncommuting measurement transfers, via the apparatus, information encoded in a system's state to the external "observer." Classical measurements determine properties of physical objects. In the quantum realm, the very same notion restricts the recording process to orthogonal states as only those are distinguishable by measurements. Therefore, even a possibility to describe physical reality by means of non-Hermitian operators should volens nolens be excluded as their eigenstates are not orthogonal. Here, we show that non-Hermitian operators with real spectra can be treated within the standard framework of quantum mechanics. Furthermore, we propose a quantum canonical transformation that maps Hermitian systems onto non-Hermitian ones. Similar to classical inertial forces this map is accompanied by an energetic cost, pinning the system on the unitary path.

  3. An Elementary Aharonov-Bohm System in Three Space Dimensions: Quantum Attraction With No Classical Force

    SciTech Connect

    Goldhaber, Alfred S.

    2003-01-09

    As a consequence of the Aharonov-Bohm effect, there is a quantum-induced attraction between a charged particle and a rigid impenetrable hoop made from an arbitrarily thin tube containing a superconductor quantum of magnetic flux. This is remarkable because in classical physics there is no force between the two objects, and quantum-mechanical effects (associated with uncertainty-principle energy) generally are repulsive rather than attractive. For an incident spinless charged particle in a P wave, in a configuration with total angular momentum zero, we verify a resonance just above threshold using the Kohn variational principle in its S-matrix form. Even if optimistic choices of parameters describing a model system with these properties turned out to be feasible, the temperature required to observe the resonance would be far lower than has yet been attained in the laboratory.

  4. Elementary Aharonov-Bohm system in three space dimensions: Quantum attraction with no classical force

    SciTech Connect

    Goldhaber, Alfred Scharff; Requist, Ryan

    2003-07-01

    As a consequence of the Aharonov-Bohm effect, there is a quantum-induced attraction between a charged particle and a rigid, impenetrable hoop made from an arbitrarily thin tube containing a superconductor quantum of magnetic flux. This is remarkable because in classical physics there is no force between the two objects, and quantum-mechanical effects (associated with uncertainty-principle energy) generally are repulsive rather than attractive. For an incident spinless charged particle in a P wave (in a configuration with total angular momentum zero) we verify a resonance just above threshold using the Kohn variational principle in its S-matrix form. Even if optimistic choices of parameters describing a model system with these properties were feasible, the temperature required to observe the resonance would be far lower than has yet been attained in the laboratory.

  5. Competition of static magnetic and dynamic photon forces in electronic transport through a quantum dot.

    PubMed

    Rauf Abdullah, Nzar; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2016-09-21

    We investigate theoretically the balance of the static magnetic and the dynamical photon forces in the electron transport through a quantum dot in a photon cavity with a single photon mode. The quantum dot system is connected to external leads and the total system is exposed to a static perpendicular magnetic field. We explore the transport characteristics through the system by tuning the ratio, [Formula: see text], between the photon energy, [Formula: see text], and the cyclotron energy, [Formula: see text]. Enhancement in the electron transport with increasing electron-photon coupling is observed when [Formula: see text]. In this case the photon field dominates and stretches the electron charge distribution in the quantum dot, extending it towards the contact area for the leads. Suppression in the electron transport is found when [Formula: see text], as the external magnetic field causes circular confinement of the charge density around the dot.

  6. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

    PubMed Central

    Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

    2013-01-01

    Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory. PMID:24790954

  7. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions.

    PubMed

    Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

    2013-01-01

    Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory.

  8. Casimir force for absorbing media in an open quantum system framework: Scalar model

    SciTech Connect

    Lombardo, Fernando C.; Rubio Lopez, Adrian E.; Mazzitelli, Francisco D.

    2011-11-15

    In this article we compute the Casimir force between two finite-width mirrors at finite temperature, working in a simplified model in 1+1 dimensions. The mirrors, considered as dissipative media, are modeled by a continuous set of harmonic oscillators which in turn are coupled to an external environment at thermal equilibrium. The calculation of the Casimir force is performed in the framework of the theory of open quantum systems. It is shown that the Casimir interaction has two different contributions: the usual radiation pressure from the vacuum, which is obtained for ideal mirrors without dissipation or losses, and a Langevin force associated with the noise induced by the interaction between dielectric atoms in the slabs and the thermal bath. Both contributions to the Casimir force are needed in order to reproduce the analogous Lifshitz formula in 1+1 dimensions. We also discuss the relationship between the electromagnetic properties of the mirrors and the spectral density of the environment.

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

    PubMed Central

    Kutov, D. C.; Sulimov, V. B.

    2017-01-01

    Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated. PMID:28191015

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

    PubMed

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

    2017-01-01

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

  11. Single-spin measurements for quantum computation using magnetic resonance force microscopy

    SciTech Connect

    Berman, G. P.; Borgonovi, F.; Rinkevicius, Z.; Tsifrinovich, V. I.

    2004-01-01

    The quantum theory of a singlespin measurements using a magnetic resonance force microscopy is presented. We use an oscillating cantilever-driven adiabatic reversals technique. The frequency shift of the cantilever vibrations is estimated. We show that the frequency shift causes the formation of the Schroedinger cat state for the cantilever. The interaction between the cantilever and the environment quickly destroys the coherence between the two cantilever trajectories. It is shown that using partial adiabatic reversals one can obtain a significant increase in the frequency shift. We discuss the possibility of sub-magneton spin density detection in molecules using magnetic resonance force microscopy.

  12. Combined atomic force microscopy and photoluminescence imaging to select single InAs/GaAs quantum dots for quantum photonic devices.

    PubMed

    Sapienza, Luca; Liu, Jin; Song, Jin Dong; Fält, Stefan; Wegscheider, Werner; Badolato, Antonio; Srinivasan, Kartik

    2017-07-24

    We report on a combined photoluminescence imaging and atomic force microscopy study of single, isolated self-assembled InAs quantum dots. The motivation of this work is to determine an approach that allows to assess single quantum dots as candidates for quantum nanophotonic devices. By combining optical and scanning probe characterization techniques, we find that single quantum dots often appear in the vicinity of comparatively large topographic features. Despite this, the quantum dots generally do not exhibit significant differences in their non-resonantly pumped emission spectra in comparison to quantum dots appearing in defect-free regions, and this behavior is observed across multiple wafers produced in different growth chambers. Such large surface features are nevertheless a detriment to applications in which single quantum dots are embedded within nanofabricated photonic devices: they are likely to cause large spectral shifts in the wavelength of cavity modes designed to resonantly enhance the quantum dot emission, thereby resulting in a nominally perfectly-fabricated single quantum dot device failing to behave in accordance with design. We anticipate that the approach of screening quantum dots not only based on their optical properties, but also their surrounding surface topographies, will be necessary to improve the yield of single quantum dot nanophotonic devices.

  13. Comment on ``Attractive forces between ions in quantum plasmas: Failure of linearized quantum hydrodynamics''

    NASA Astrophysics Data System (ADS)

    Shukla, P. K.; Eliasson, B.; Akbari-Moghanjoughi, M.

    2013-03-01

    In a recent paper, Bonitz, Pehlke, and Schoof [Phys. Rev. E10.1103/PhysRevE.87.033105 87, 033105 (2013)], hereafter referred to as BPS, have raised some points against the Shukla-Eliasson attractive potential [P. K. Shukla and B. Eliasson, Phys. Rev. Lett.0031-900710.1103/PhysRevLett.108.165007 108, 165007 (2012); P. K. Shukla and B. Eliasson, Phys. Rev. Lett.0031-900710.1103/PhysRevLett.108.219902 108, 219902(E) (2012); P. K. Shukla and B. Eliasson, Phys. Rev. Lett.10.1103/PhysRevLett.109.019901 109, 019901(E) (2012)], hereafter referred to as SEAP, around a stationary test charge in a quantum plasma. Our objective here is to discuss the insufficiency of the BPS reasoning concerning the applicability of the linearized quantum hydrodynamic theory, as well as to point out the shortcomings in BPS’s arguments and to suggest how to salvage BPS’s density functional theory and simulations, which have failed to produce results that correctly match with that of Shukla and Eliasson.

  14. Quantum lock-in force sensing using optical clock Doppler velocimetry

    PubMed Central

    Shaniv, Ravid; Ozeri, Roee

    2017-01-01

    Force sensors are at the heart of different technologies such as atomic force microscopy or inertial sensing. These sensors often rely on the measurement of the displacement amplitude of mechanical oscillators under applied force. The best sensitivity is typically achieved when the force is alternating at the mechanical resonance frequency of the oscillator, thus increasing its response by the mechanical quality factor. The measurement of low-frequency forces, that are below resonance, is a more difficult task as the resulting oscillation amplitudes are significantly lower. Here we use a single-trapped 88Sr+ ion as a force sensor. The ion is electrically driven at a frequency much lower than the trap resonance frequency. We measure small amplitude of motion by measuring the periodic Doppler shift of an atomic optical clock transition, enhanced using the quantum lock-in technique. We report frequency force detection sensitivity as low as 2.8 × 10−20 NHz−1/2. PMID:28186103

  15. Nonequilibrium forces between atoms and dielectrics mediated by a quantum field

    SciTech Connect

    Behunin, Ryan O.; Hu, Bei-Lok

    2011-07-15

    In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three-dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators coupled to a reservoir. We assume no direct interaction between the atom and the medium but there exist mutual influences transmitted via a common electromagnetic field. By employing concepts and techniques of open quantum systems we introduce coarse-graining to the physical variables--the medium, the quantum field, and the atom's internal degrees of freedom, in that order--to extract their averaged effects from the lowest tier progressively to the top tier. The first tier of coarse-graining provides the averaged effect of the medium upon the field, quantified by a complex permittivity (in the frequency domain) describing the response of the dielectric to the field in addition to its back action on the field through a stochastic forcing term. The last tier of coarse-graining over the atom's internal degrees of freedom results in an equation of motion for the atom's center of mass from which we can derive the force on the atom. Our nonequilibrium formulation provides a fully dynamical description of the atom's motion including back-action effects from all other relevant variables concerned. In the long-time limit we recover the known results for the atom-dielectric force when the combined system is in equilibrium or in a nonequilibrium stationary state.

  16. Solutions to Master equations of quantum Brownian motion in a general environment with external force

    SciTech Connect

    Roura, Albert; Fleming, C H; Hu, B L

    2008-01-01

    We revisit the model of a system made up of a Brownian quantum oscillator linearly coupled to an environment made up of many quantum oscillators at finite temperature. We show that the HPZ master equation for the reduced density matrix derived earlier [B.L. Hu, J.P. Paz, Y. Zhang, Phys. Rev. D 45, 2843 (1992)] has incorrectly specified coefficients for the case of nonlocal dissipation. We rederive the QBM master equation, correctly specifying all coefficients, and determine the position uncertainty to be free of excessive cutoff sensitivity. Our coefficients and solutions are reduced entirely to contour integration for analytic spectra at arbitrary temperature, coupling strength, and cut-off. As an illustration we calculate the master equation coefficients and solve the master equation for ohmic coupling (with finite cutoff) and example supra-ohmic and sub-ohmic spectral densities. We determine the effect of an external force on the quantum oscillator and also show that our representation of the master equation and solutions naturally extends to a system of multiple oscillators bilinearly coupled to themselves and the bath in arbitrary fashion. This produces a formula for investigating the standard quantum limit which is central to addressing many theoretical issues in macroscopic quantum phenomena and experimental concerns related to low temperature precision measurements. We find that in a dissipative environment, all initial states settle down to a Gaussian density matrix whose covariance is determined by the thermal reservoir and whose mean is determined by the external force. We specify the thermal covariance for the spectral densities we explore.

  17. Refinement of sensitivity and resolution at marine CSEM survey using fictitious wave domain

    NASA Astrophysics Data System (ADS)

    Kusuda, K.; Goto, T. N.

    2015-12-01

    Marine controlled-source electromagnetic (CSEM) survey is considered as a technique in practice for the exploration of resistive hydrocarbon resources. Although CSEM could provide additional information to seismic surveys, the improvement of its resolution is one of the great issues for hydrocarbon exploration. We demonstrate the improvement of the resolution of CSEM data with our method. Recently, the interpretation of marine controlled-source electromagnetic (CSEM) data in the fictitious wave domain has been developed by analytically transforming Maxwell equations from the diffusive domain to the fictitious wave domain. However, the resolution of CSEM data in the fictitious wave domain has not been well exploited. In the present study, we conduct numerical simulations using a three dimensional resistivity model as a sub-seafloor structure including resistive anomalies such as gas hydrate by using finite-difference time-domain (FDTD) method. First, we compare the waveforms in the diffusive and fictitious wave domains. Since electromagnetic propagates like seismic wave in the fictitious wave domain, the response of anomalies are separated from other waves such as direct one and the sensitivity of anomalies becomes higher compared with the data in the diffusive domain. In order to discuss with the resolution, we have developed a gradient-based 3D full waveform inversion of CSEM data in the fictitious wave domain. From our numerical results, we conclude that a high resolution result is obtained by analyzing in the fictitious wave domain. In future work, we planned to examine applying the real observed data of marine CSEM survey.

  18. Coupled force-balance and scattering equations for nonlinear transport in quantum wires

    NASA Astrophysics Data System (ADS)

    Huang, Danhong; Gumbs, Godfrey

    2009-07-01

    The coupled force-balance and scattering equations have been derived and applied to study nonlinear transport of electrons subjected to a strong dc electric field in an elastic-scattering-limited quantum wire. Numerical results have demonstrated both field-induced heating-up and cooling-down behaviors in the nonequilibrium part of the total electron-distribution function by varying the impurity density or the width of the quantum wire. The obtained asymmetric distribution function in momentum space invalidates the application of the energy-balance equation to our quantum-wire system in the center-of-mass frame. The experimentally observed suppression of mobility by a driving field for the center-of-mass motion in the quantum-wire system has been reproduced [see K. Tsubaki , Electr. Lett. 24, 1267 (1988); M. Hauser , Sci. Technol. 9, 951 (1994)]. In addition, the thermal enhancement of mobility in the elastic-scattering-limited system has been demonstrated, in accordance with a similar prediction made for graphene nanoribbons [see T. Fang , Phys. Rev. B 78, 205403 (2008)]. This thermal enhancement has been found to play a more and more significant role with higher lattice temperature and becomes stronger for a low-driving field.

  19. Force sensing based on coherent quantum noise cancellation in a hybrid optomechanical cavity with squeezed-vacuum injection

    NASA Astrophysics Data System (ADS)

    Motazedifard, Ali; Bemani, F.; Naderi, M. H.; Roknizadeh, R.; Vitali, D.

    2016-07-01

    We propose and analyse a feasible experimental scheme for a quantum force sensor based on the elimination of backaction noise through coherent quantum noise cancellation (CQNC) in a hybrid atom-cavity optomechanical setup assisted with squeezed vacuum injection. The force detector, which allows for a continuous, broadband detection of weak forces well below the standard quantum limit (SQL), is formed by a single optical cavity simultaneously coupled to a mechanical oscillator and to an ensemble of ultracold atoms. The latter acts as a negative-mass oscillator so that atomic noise exactly cancels the backaction noise from the mechanical oscillator due to destructive quantum interference. Squeezed vacuum injection enforces this cancellation and allows sub-SQL sensitivity to be reached in a very wide frequency band, and at much lower input laser powers.

  20. Excited-state spectroscopy on an individual quantum dot using atomic force microscopy.

    PubMed

    Cockins, Lynda; Miyahara, Yoichi; Bennett, Steven D; Clerk, Aashish A; Grutter, Peter

    2012-02-08

    We present a new charge sensing technique for the excited-state spectroscopy of individual quantum dots, which requires no patterned electrodes. An oscillating atomic force microscope cantilever is used as a movable charge sensor as well as gate to measure the single-electron tunneling between an individual self-assembled InAs quantum dot and back electrode. A set of cantilever dissipation versus bias voltage curves measured at different cantilever oscillation amplitudes forms a diagram analogous to the Coulomb diamond usually measured with transport measurements. The excited-state levels as well as the electron addition spectrum can be obtained from the diagram. In addition, a signature which can result from inelastic tunneling by phonon emission or a peak in the density of states of the electrode is also observed, which demonstrates the versatility of the technique.

  1. Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

    PubMed Central

    2015-01-01

    We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein–ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O–O radial distribution functions similar to TIP4P-EW. PMID:24803856

  2. On the Potential Implications of Reports of Fictitious Drug Use for Survey Research on Juvenile Delinquency.

    PubMed

    Meldrum, Ryan Charles; Piquero, Alex R

    2015-08-01

    A variety of methodological issues have been raised over self-reports of delinquency and its correlates. In this study, we call attention to the provision of untruthful information and provide an investigation of this issue using a survey item that assesses a respondent's use of a fictitious drug in relation to reports of delinquency and traditional criminological correlates. Bivariate and multivariate analyses were conducted based on data drawn from a probability sample of middle and high school students in Florida. Results show (a) there are important differences on key criminological variables between respondents who report use of a fictitious drug and those who do not; (b) the internal consistency of a variety index of delinquency is particularly sensitive to the inclusion of respondents reporting the use of a fictitious drug; and (c) the effect size of some criminological variables on delinquency may be sensitive to controlling for reports of fictitious drug use. Overall, the inclusion of fictitious drug use items within etiological models may serve as a useful approach to further establishing the reliability and validity of information provided by survey respondents.

  3. U-2 with fictitious NASA markings to support CIA cover story for pilot Gary Powers, shot down over S

    NASA Technical Reports Server (NTRS)

    1960-01-01

    After Francis Gary Powers was shot down over the Soviet Union during a CIA spy flight on 1 May 1960, NASA issued a press release with a cover story about a U-2 conducting weather research that may have strayed off course after the pilot 'reported difficulties with his oxygen equipment.' To bolster the cover-up, a U-2 was quickly painted in NASA markings, with a fictitious NASA serial number, and put on display for the news media at the NASA Flight Research Center at Edwards Air Force Base on 6 May 1960. The next day, Soviet Premier Nikita Kruschev exposed the cover-up by revealing that the pilot had been captured, and espionage equipment had been recovered from the wreckage. 7 May 1956 - NACA Director Dr. Hugh L. Dryden issues a press release stating that U-2 aircraft are conducting weather research for NACA with Air Force support from Watertown, Nevada. 22 May 1956 - A second press release is issued with cover story for U-2 aircraft operating overseas. 1 May 1960 - Francis Gary Powers is shot down near Sverdlovsk. 6 May 1960 - U-2 with fictitious NASA serial number and NASA markings is shown to news media to bolster cover story of NASA weather research flights with U-2. 7 May 1960 - Soviet Premier Kruschev announces capture and confession of Powers. 1960 - Dr. Hugh L. Dryden tells senate committee that some 200 U-2 flights carrying NASA weather instrumentation have taken place since 1956. 2 April 1971 - NASA receives two U-2C aircraft for high-altitude research.

  4. U-2 with fictitious NASA markings to support CIA cover story for pilot Gary Powers, shot down over S

    NASA Technical Reports Server (NTRS)

    1960-01-01

    After Francis Gary Powers was shot down over the Soviet Union during a CIA spy flight on 1 May 1960, NASA issued a press release with a cover story about a U-2 conducting weather research that may have strayed off course after the pilot 'reported difficulties with his oxygen equipment.' To bolster the cover-up, a U-2 was quickly painted in NASA markings, with a fictitious NASA serial number, and put on display for the news media at the NASA Flight Research Center at Edwards Air Force Base on 6 May 1960. The next day, Soviet Premier Nikita Kruschev exposed the cover-up by revealing that the pilot had been captured, and espionage equipment had been recovered from the wreckage. 7 May 1956 - NACA Director Dr. Hugh L. Dryden issues a press release stating that U-2 aircraft are conducting weather research for NACA with Air Force support from Watertown, Nevada. 22 May 1956 - A second press release is issued with cover story for U-2 aircraft operating overseas. 1 May 1960 - Francis Gary Powers is shot down near Sverdlovsk. 6 May 1960 - U-2 with fictitious NASA serial number and NASA markings is shown to news media to bolster cover story of NASA weather research flights with U-2. 7 May 1960 - Soviet Premier Kruschev announces capture and confession of Powers. 1960 - Dr. Hugh L. Dryden tells senate committee that some 200 U-2 flights carrying NASA weather instrumentation have taken place since 1956. 2 April 1971 - NASA receives two U-2C aircraft for high-altitude research.

  5. Neutron matter with Quantum Monte Carlo: chiral 3N forces and static response

    DOE PAGES

    Buraczynski, M.; Gandolfi, S.; Gezerlis, A.; ...

    2016-03-14

    Neutron matter is related to the physics of neutron stars and that of neutron-rich nuclei. Moreover, Quantum Monte Carlo (QMC) methods offer a unique way of solving the many-body problem non-perturbatively, providing feedback on features of nuclear interactions and addressing scenarios that are inaccessible to other approaches. Our contribution goes over two recent accomplishments in the theory of neutron matter: a) the fusing of QMC with chiral effective field theory interactions, focusing on local chiral 3N forces, and b) the first attempt to find an ab initio solution to the problem of static response.

  6. Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces.

    PubMed

    Li, Zhenwei; Kermode, James R; De Vita, Alessandro

    2015-03-06

    We present a molecular dynamics scheme which combines first-principles and machine-learning (ML) techniques in a single information-efficient approach. Forces on atoms are either predicted by Bayesian inference or, if necessary, computed by on-the-fly quantum-mechanical (QM) calculations and added to a growing ML database, whose completeness is, thus, never required. As a result, the scheme is accurate and general, while progressively fewer QM calls are needed when a new chemical process is encountered for the second and subsequent times, as demonstrated by tests on crystalline and molten silicon.

  7. Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

    NASA Astrophysics Data System (ADS)

    Li, Zhenwei; Kermode, James R.; De Vita, Alessandro

    2015-03-01

    We present a molecular dynamics scheme which combines first-principles and machine-learning (ML) techniques in a single information-efficient approach. Forces on atoms are either predicted by Bayesian inference or, if necessary, computed by on-the-fly quantum-mechanical (QM) calculations and added to a growing ML database, whose completeness is, thus, never required. As a result, the scheme is accurate and general, while progressively fewer QM calls are needed when a new chemical process is encountered for the second and subsequent times, as demonstrated by tests on crystalline and molten silicon.

  8. Strong electromechanical coupling of an atomic force microscope cantilever to a quantum dot.

    PubMed

    Bennett, Steven D; Cockins, Lynda; Miyahara, Yoichi; Grütter, Peter; Clerk, Aashish A

    2010-01-08

    We present theoretical and experimental results on the mechanical damping of an atomic force microscope cantilever strongly coupled to a self-assembled InAs quantum dot. When the cantilever oscillation amplitude is large, its motion dominates the charge dynamics of the dot which in turn leads to nonlinear, amplitude-dependent damping of the cantilever. We observe highly asymmetric line shapes of Coulomb blockade peaks in the damping that reflect the degeneracy of energy levels on the dot. Furthermore, we predict that excited state spectroscopy is possible by studying the damping versus oscillation amplitude, in analogy with varying the amplitude of an ac gate voltage.

  9. Exchange-Induced Relaxation in the Presence of a Fictitious Field

    PubMed Central

    Sorce, Dennis J.; Mangia, Silvia; Liimatainen, Timo; Garwood, Michael; Michaeli, Shalom

    2014-01-01

    In the present study we derive a solution for two site fast exchange-induced relaxation in the presence of a fictitious magnetic field as generated by amplitude and frequency modulated RF pulses. This solution provides a means to analyze data obtained from relaxation experiments with the method called RAFFn (Relaxation Along a Fictitious Field of rank n), in which a fictitious field is created in a coordinate frame undergoing multi-fold rotation about n axes (rank n). The RAFF2 technique is relevant to MRI relaxation methods that provide good contrast enhancement for tumor detection. The relaxation equations for n = 2 are derived for the fast exchange regime using density matrix formalism. The method of derivation can be further extended to obtain solutions for n > 2. PMID:24911888

  10. Quantum Monte Carlo calculations of neutron matter with chiral three-body forces

    SciTech Connect

    Tews, I.; Gandolfi, Stefano; Gezerlis, A.; Schwenk, A.

    2016-02-02

    Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most accurate solutions, but they require as input local potentials. We have recently constructed local chiral nucleon-nucleon (NN) interactions up to next-to-next-to-leading order (N2LO). Chiral EFT naturally predicts consistent many-body forces. In this paper, we consider the leading chiral three-nucleon (3N) interactions in local form. These are included in auxiliary field diffusion Monte Carlo (AFDMC) simulations. We present results for the equation of state of neutron matter and for the energies and radii of neutron drops. Specifically, we study the regulator dependence at the Hartree-Fock level and in AFDMC and find that present local regulators lead to less repulsion from 3N forces compared to the usual nonlocal regulators.

  11. Quantum Monte Carlo calculations of neutron matter with chiral three-body forces

    NASA Astrophysics Data System (ADS)

    Tews, I.; Gandolfi, S.; Gezerlis, A.; Schwenk, A.

    2016-02-01

    Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most accurate solutions, but they require as input local potentials. We have recently constructed local chiral nucleon-nucleon (NN) interactions up to next-to-next-to-leading order (N2LO ). Chiral EFT naturally predicts consistent many-body forces. In this paper, we consider the leading chiral three-nucleon (3N) interactions in local form. These are included in auxiliary field diffusion Monte Carlo (AFDMC) simulations. We present results for the equation of state of neutron matter and for the energies and radii of neutron drops. In particular, we study the regulator dependence at the Hartree-Fock level and in AFDMC and find that present local regulators lead to less repulsion from 3N forces compared to the usual nonlocal regulators.

  12. A scaled quantum mechanical force field for tetranitromethane and its intermediates

    NASA Astrophysics Data System (ADS)

    Arenas, J. F.; Marcos, J. I.; Otero, J. C.; Soto, J.

    1995-04-01

    The quadratic force field of TNM has been calculated by AM1, PM3 and 3-21G Hamiltonians and then scaled according to Pulay's method. The computed vibrational frequencies fit the experiment within ±2 cm -1. On the other hand, the mechanism of thermolysis of TNM has been investigated by the mentioned methods and all possible reaction channels have been explored. Up to date, we have established that the first step in the thermal decomposition of TNM involves dissociation of a C-N bond. With this assumption, computed values for the activation energy agree satisfactorily with the experimental ones. Given that no experimental vibrational spectrum is available for transition states, the force field for the relevant activated complex has been quantum mechanically computed and then scaled by using scale factors obtained for TNM in its ground state, then numerical values for the preexponential factor have been computed.

  13. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules

    SciTech Connect

    Stauch, Tim; Dreuw, Andreas

    2014-04-07

    The promising field of mechanochemistry suffers from a general lack of understanding of the distribution and propagation of force in a stretched molecule, which limits its applicability up to the present day. In this article, we introduce the JEDI (Judgement of Energy DIstribution) analysis, which is the first quantum chemical method that provides a quantitative understanding of the distribution of mechanical stress energy among all degrees of freedom in a molecule. The method is carried out on the basis of static or dynamic calculations under the influence of an external force and makes use of a Hessian matrix in redundant internal coordinates (bond lengths, bond angles, and dihedral angles), so that all relevant degrees of freedom of a molecule are included and mechanochemical processes can be interpreted in a chemically intuitive way. The JEDI method is characterized by its modest computational effort, with the calculation of the Hessian being the rate-determining step, and delivers, except for the harmonic approximation, exact ab initio results. We apply the JEDI analysis to several example molecules in both static quantum chemical calculations and Born-Oppenheimer Molecular Dynamics simulations in which molecules are subject to an external force, thus studying not only the distribution and the propagation of strain in mechanically deformed systems, but also gaining valuable insights into the mechanochemically induced isomerization of trans-3,4-dimethylcyclobutene to trans,trans-2,4-hexadiene. The JEDI analysis can potentially be used in the discussion of sonochemical reactions, molecular motors, mechanophores, and photoswitches as well as in the development of molecular force probes.

  14. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules.

    PubMed

    Stauch, Tim; Dreuw, Andreas

    2014-04-07

    The promising field of mechanochemistry suffers from a general lack of understanding of the distribution and propagation of force in a stretched molecule, which limits its applicability up to the present day. In this article, we introduce the JEDI (Judgement of Energy DIstribution) analysis, which is the first quantum chemical method that provides a quantitative understanding of the distribution of mechanical stress energy among all degrees of freedom in a molecule. The method is carried out on the basis of static or dynamic calculations under the influence of an external force and makes use of a Hessian matrix in redundant internal coordinates (bond lengths, bond angles, and dihedral angles), so that all relevant degrees of freedom of a molecule are included and mechanochemical processes can be interpreted in a chemically intuitive way. The JEDI method is characterized by its modest computational effort, with the calculation of the Hessian being the rate-determining step, and delivers, except for the harmonic approximation, exact ab initio results. We apply the JEDI analysis to several example molecules in both static quantum chemical calculations and Born-Oppenheimer Molecular Dynamics simulations in which molecules are subject to an external force, thus studying not only the distribution and the propagation of strain in mechanically deformed systems, but also gaining valuable insights into the mechanochemically induced isomerization of trans-3,4-dimethylcyclobutene to trans,trans-2,4-hexadiene. The JEDI analysis can potentially be used in the discussion of sonochemical reactions, molecular motors, mechanophores, and photoswitches as well as in the development of molecular force probes.

  15. Nonequilibrium forces between atoms and dielectrics mediated by a quantum field

    NASA Astrophysics Data System (ADS)

    Behunin, Ryan O.; Hu, Bei-Lok

    2011-07-01

    In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three-dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators coupled to a reservoir. We assume no direct interaction between the atom and the medium but there exist mutual influences transmitted via a common electromagnetic field. By employing concepts and techniques of open quantum systems we introduce coarse-graining to the physical variables—the medium, the quantum field, and the atom’s internal degrees of freedom, in that order—to extract their averaged effects from the lowest tier progressively to the top tier. The first tier of coarse-graining provides the averaged effect of the medium upon the field, quantified by a complex permittivity (in the frequency domain) describing the response of the dielectric to the field in addition to its back action on the field through a stochastic forcing term. The last tier of coarse-graining over the atom’s internal degrees of freedom results in an equation of motion for the atom’s center of mass from which we can derive the force on the atom. Our nonequilibrium formulation provides a fully dynamical description of the atom’s motion including back-action effects from all other relevant variables concerned. In the long-time limit we recover the known results for the atom-dielectric force when the combined system is in equilibrium or in a nonequilibrium stationary state.

  16. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.

    PubMed

    Mazack, Michael J M; Gao, Jiali

    2014-05-28

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

  17. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

    NASA Astrophysics Data System (ADS)

    Mazack, Michael J. M.; Gao, Jiali

    2014-05-01

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

  18. Atomic Force Microscopy Used to Improve the Mobility of InSb-based Quantum Wells

    NASA Astrophysics Data System (ADS)

    Johnson, M. B.; Lindstrom, S. C.; Goldammer, K. J.; Liu, W. K.; Santos, M. B.

    1998-03-01

    High mobility InSb-based quantum wells grown on semi-insulating GaAs substrates have great promise as magnetic field detectors and high-speed low-current transistors. Unfortunately, the large mismatch between InSb and GaAs (14%) makes the growth of high-quality low dislocation density InSb/AlInSb structures problematic. In-plane ex-situ atomic force microscopy is an ideal tool to investigate the morphology and dislocation density of such MBE-grown quantum wells. The surface morphology reflects the morphology of the well/barrier interfaces when ultra-thin cap layers are used. Typical topographic scans show roughness due to the formation of spiral pyramidal structures centered on threading screw dislocations as well as oriented abrupt steps related to these dislocations. The surface concentration of these features correlates with the low temperature electron mobility indicating that this morphology may be a factor limiting electron mobility in these quantum wells. Approaches to increase the mobility through the improvement of the morphology will be discussed.

  19. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

    SciTech Connect

    Mazack, Michael J. M.; Gao, Jiali

    2014-05-28

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

  20. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

    PubMed Central

    Mazack, Michael J. M.; Gao, Jiali

    2014-01-01

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points. PMID:24880295

  1. Force on a slow moving impurity due to thermal and quantum fluctuations in a 1D Bose-Einstein condensate

    SciTech Connect

    Roberts, David; Sykes, Andrew

    2009-01-01

    We study the drag force acting on an impurity moving through a 1D Bose-Einstein condensate in the presence of both quantum and thermal fluctuations. We are able to find exact analytical solutions of the partial differential equations to the level of the Bogoliubov approximation. At zero temperature, we find a nonzero force is exerted on the impurity at subcritical velocities, due to the scattering of quantum fluctuations. We make the following explicit assumptions: far from the impurity the system is in a quantum state given by that of a zero (or finite) temperature Bose-Einstein condensate, and the scattering process generates only causally related reflection/transmission. The results raise unanswered questions in the quantum dynamics associated with the formation of persistent currents.

  2. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins.

    PubMed

    Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie; Aspuru-Guzik, Alán; Kleinekathöfer, Ulrich

    2015-08-06

    Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna-Matthews-Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbital (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.

  3. Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics.

    PubMed

    Mouhat, Félix; Sorella, Sandro; Vuilleumier, Rodolphe; Saitta, Antonino Marco; Casula, Michele

    2017-06-13

    We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo solution of the electronic part with the path integral formalism for the quantum nuclear dynamics. On the one hand, the path integral molecular dynamics includes nuclear quantum effects by adding a set of fictitious classical particles (beads) aimed at reproducing nuclear quantum fluctuations via a harmonic kinetic term. On the other hand, variational quantum Monte Carlo can provide Born-Oppenheimer potential energy surfaces with a precision comparable to the most-advanced post-Hartree-Fock approaches, and with a favorable scaling with the system size. In order to cope with the intrinsic noise due to the stochastic nature of quantum Monte Carlo methods, we generalize the path integral molecular dynamics using a Langevin thermostat correlated according to the covariance matrix of quantum Monte Carlo nuclear forces. The variational parameters of the quantum Monte Carlo wave function are evolved during the nuclear dynamics, such that the Born-Oppenheimer potential energy surface is unbiased. Statistical errors on the wave function parameters are reduced by resorting to bead grouping average, which we show to be accurate and well-controlled. Our general algorithm relies on a Trotter breakup between the dynamics driven by ionic forces and the one set by the harmonic interbead couplings. The latter is exactly integrated, even in the presence of the Langevin thermostat, thanks to the mapping onto an Ornstein-Uhlenbeck process. This framework turns out to be also very efficient in the case of noiseless (deterministic) ionic forces. The new implementation is validated on the Zundel ion (H5O2(+)) by direct comparison with standard path integral Langevin dynamics calculations made with a coupled cluster potential energy surface. Nuclear quantum effects are confirmed to be dominant over thermal effects well beyond

  4. On the optimal use of fictitious time in variation of parameters methods with application to BG14

    NASA Technical Reports Server (NTRS)

    Gottlieb, Robert G.

    1991-01-01

    The optimal way to use fictitious time in variation of parameter methods is presented. Setting fictitious time to zero at the end of each step is shown to cure the instability associated with some types of problems. Only some parameters are reinitialized, thereby retaining redundant information.

  5. 16 CFR 301.11 - Fictitious or non-existing animal designations prohibited.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... SPECIFIC ACTS OF CONGRESS RULES AND REGULATIONS UNDER FUR PRODUCTS LABELING ACT Regulations § 301.11... words descriptive of a fur as being the fur of an animal which is in fact fictitious or non-existent shall be used in labeling, invoicing or advertising of a fur or fur product....

  6. 16 CFR 301.11 - Fictitious or non-existing animal designations prohibited.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... SPECIFIC ACTS OF CONGRESS RULES AND REGULATIONS UNDER FUR PRODUCTS LABELING ACT Regulations § 301.11... words descriptive of a fur as being the fur of an animal which is in fact fictitious or non-existent shall be used in labeling, invoicing or advertising of a fur or fur product....

  7. 16 CFR 301.11 - Fictitious or non-existing animal designations prohibited.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... SPECIFIC ACTS OF CONGRESS RULES AND REGULATIONS UNDER FUR PRODUCTS LABELING ACT Regulations § 301.11... words descriptive of a fur as being the fur of an animal which is in fact fictitious or non-existent shall be used in labeling, invoicing or advertising of a fur or fur product....

  8. 16 CFR 301.11 - Fictitious or non-existing animal designations prohibited.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... SPECIFIC ACTS OF CONGRESS RULES AND REGULATIONS UNDER FUR PRODUCTS LABELING ACT Regulations § 301.11... words descriptive of a fur as being the fur of an animal which is in fact fictitious or non-existent shall be used in labeling, invoicing or advertising of a fur or fur product....

  9. 16 CFR 301.11 - Fictitious or non-existing animal designations prohibited.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... SPECIFIC ACTS OF CONGRESS RULES AND REGULATIONS UNDER FUR PRODUCTS LABELING ACT Regulations § 301.11... words descriptive of a fur as being the fur of an animal which is in fact fictitious or non-existent shall be used in labeling, invoicing or advertising of a fur or fur product....

  10. Magnetic forces and stationary electron flow in a three-terminal semiconductor quantum ring.

    PubMed

    Poniedziałek, M R; Szafran, B

    2010-06-02

    We study stationary electron flow through a three-terminal quantum ring and describe effects due to deflection of electron trajectories by classical magnetic forces. We demonstrate that generally at high magnetic field (B) the current is guided by magnetic forces to follow a classical path, which for B > 0 leads via the left arm of the ring to the left output terminal. The transport to the left output terminal is blocked for narrow windows of magnetic field for which the interference within the ring leads to formation of wavefunctions that are only weakly coupled to the output channel wavefunctions. These interference conditions are accompanied by injection of the current to the right arm of the ring and by appearance of sharp peaks of the transfer probability to the right output terminal. We find that these peaks at high magnetic field are attenuated by thermal widening of the transport window. We also demonstrate that the interference conditions that lead to their appearance vanish when elastic scattering within the ring is present. The clear effect of magnetic forces on the transfer probabilities disappears along with Aharonov-Bohm oscillations in a chaotic transport regime that is found for rings whose width is larger than the width of the channels.

  11. Recent advances toward a general purpose linear-scaling quantum force field.

    PubMed

    Giese, Timothy J; Huang, Ming; Chen, Haoyuan; York, Darrin M

    2014-09-16

    Conspectus There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid quantum mechanical/molecular mechanical (QM/MM) method, are adequate for many problems, there remain other applications that demand a fully quantum mechanical approach. QM methods are generally required in applications that involve changes in electronic structure, such as when chemical bond formation or cleavage occurs, when molecules respond to one another through polarization or charge transfer, or when matter interacts with electromagnetic fields. A full QM treatment, rather than QM/MM, is necessary when these features present themselves over a wide spatial range that, in some cases, may span the entire system. Specific examples include the study of catalytic events that involve delocalized changes in chemical bonds, charge transfer, or extensive polarization of the macromolecular environment; drug discovery applications, where the wide range of nonstandard residues and protonation states are challenging to model with purely empirical MM force fields; and the interpretation of spectroscopic observables. Unfortunately, the enormous computational cost of conventional QM methods limit their practical application to small systems. Linear-scaling electronic structure methods (LSQMs) make possible the calculation of large systems but are still too computationally intensive to be applied with the degree of configurational sampling often required to make meaningful comparison with experiment. In this work, we present advances in the development of a quantum mechanical force field (QMFF) suitable for application to biological macromolecules and condensed phase simulations. QMFFs leverage the benefits provided by the LSQM and QM/MM approaches to produce a fully QM method that is able to

  12. Casimir-Like Force Arising from Quantum Fluctuations in a Slowly Moving Dilute Bose-Einstein Condensate

    SciTech Connect

    Roberts, D.C.; Pomeau, Y.

    2005-09-30

    We calculate a force due to zero-temperature quantum fluctuations on a stationary object in a moving superfluid flow. We model the object by a localized potential varying only in the flow direction and model the flow by a three-dimensional weakly interacting Bose-Einstein condensate at zero temperature. We show that this force exists for any arbitrarily small flow velocity and discuss the implications for the stability of superfluid flow.

  13. The effects of two-dimensional bifurcations and quantum beats in a system of combined atomic force and scanning tunneling microscopes with quantum dots

    NASA Astrophysics Data System (ADS)

    Zhukovsky, V. Ch.; Krevchik, V. D.; Semenov, M. B.; Krevchik, P. V.; Zaytsev, R. V.; Egorov, I. A.

    2016-11-01

    The field and temperature dependence of the probability of two-dimensional dissipative tunneling is studied in the framework of one-instanton approximation for a model double-well oscillator potential in an external electric field at finite temperature with account for the influence of two local phonon modes for quantum dots in a system of a combined atomic force and a scanning tunneling microscope. It is demonstrated that in the mode of synchronous parallel transfer of tunneling particles from the cantilever tip to the quantum dot the two local phonon modes result in the occurrence of two stable peaks in the curve of the 2D dissipative tunneling probability as a function of the field. Qualitative comparison of the theoretical curve in the limit of weak dissociation and the experimental current-voltage characteristic for quantum dots that grow from colloidal gold under a cantilever tip at the initial stage of quantum-dot formation when the quantum dot size does not exceed 10 nm is performed. It is established that one of the two stable peaks that correspond to interaction of tunneling particles with two local phonon modes in the temperature dependence of the 2D dissipative tunneling probability can be split in two, which corresponds to the tunneling channel interference mechanism. It is found that the theoretically predicted and experimentally observed mode of quantum beats occurs near the bifurcation point.

  14. Quantum Monte Carlo calculations of neutron matter with chiral three-body forces

    DOE PAGES

    Tews, I.; Gandolfi, Stefano; Gezerlis, A.; ...

    2016-02-02

    Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most accurate solutions, but they require as input local potentials. We have recently constructed local chiral nucleon-nucleon (NN) interactions up to next-to-next-to-leading order (N2LO). Chiral EFT naturally predicts consistent many-body forces. In this paper, we consider the leading chiral three-nucleon (3N) interactions in local form. These are included in auxiliary field diffusion Monte Carlo (AFDMC) simulations. We present results for the equation of state of neutron matter and for themore » energies and radii of neutron drops. Specifically, we study the regulator dependence at the Hartree-Fock level and in AFDMC and find that present local regulators lead to less repulsion from 3N forces compared to the usual nonlocal regulators.« less

  15. Interplay between Switching Driven by the Tunneling Current and Atomic Force of a Bistable Four-Atom Si Quantum Dot.

    PubMed

    Yamazaki, Shiro; Maeda, Keisuke; Sugimoto, Yoshiaki; Abe, Masayuki; Zobač, Vladimír; Pou, Pablo; Rodrigo, Lucia; Mutombo, Pingo; Pérez, Ruben; Jelínek, Pavel; Morita, Seizo

    2015-07-08

    We assemble bistable silicon quantum dots consisting of four buckled atoms (Si4-QD) using atom manipulation. We demonstrate two competing atom switching mechanisms, downward switching induced by tunneling current of scanning tunneling microscopy (STM) and opposite upward switching induced by atomic force of atomic force microscopy (AFM). Simultaneous application of competing current and force allows us to tune switching direction continuously. Assembly of the few-atom Si-QDs and controlling their states using versatile combined AFM/STM will contribute to further miniaturization of nanodevices.

  16. Existence of a Steady Flow of Stokes Fluid Past a Linear Elastic Structure Using Fictitious Domain

    NASA Astrophysics Data System (ADS)

    Halanay, Andrei; Murea, Cornel Marius; Tiba, Dan

    2016-06-01

    We use fictitious domain method with penalization for the Stokes equation in order to obtain approximate solutions in a fixed larger domain including the domain occupied by the structure. The coefficients of the fluid problem, excepting the penalizing term, are independent of the deformation of the structure. It is easy to check the inf-sup condition and the coercivity of the Stokes problem in the fixed domain. Subtracting the structure equations from the fictitious fluid equations in the structure domain, we obtain a weak formulation in a fixed domain, where the continuity of the stress at the interface does not appear explicitly. Existence of a solution is proved when the structure displacement is generated by a finite number of modes.

  17. Evaluation of a fictitious domain method for predicting dynamic response of mechanical heart valves

    NASA Astrophysics Data System (ADS)

    Stijnen, J. M. A.; de Hart, J.; Bovendeerd, P. H. M.; van de Vosse, F. N.

    2004-07-01

    Flow phenomena around heart valves are important for the motion of the valve leaflets, hence the dynamics of the valve. This work presents an evaluation of a two-dimensional moving rigid heart valve, in which a fictitious domain method is used to describe fluid-structure interaction. Valve motion and fluid flow around the valve were computed for several Reynolds and Strouhal numbers. Particle Image Velocimetry measurements in an in vitro experimental set-up were performed to validate the computational results. The influences of variations of the flow-pulse, expressed in Reynolds and Strouhal number, are well predicted by the computational method. As the fictitious domain method can readily be applied to fully three-dimensional fluid-structure interaction problems, this study indicates that this method is well suited for the analysis of valve dynamics and ventricular flow in physiologically realistic geometries.

  18. Tunable fictitious substituent effects on the π-π interactions of substituted sandwich benzene dimers.

    PubMed

    Garcia, Amee M; Determan, John J; Janesko, Benjamin G

    2014-05-08

    Substituent effects on the π-π interactions of aromatic rings are a topic of much recent debate. Real substituents give a complicated combination of inductive, resonant, dispersion, and other effects. To help partition these effects, we present calculations on fictitious "pure" σ donor/acceptor substituents, hydrogen atoms with nuclear charges other than 1. "Pure" σ donors with nuclear charge <1 weaken π-π stacking in the sandwich benzene dimer. This result is consistent with the electrostatic model of Hunter and Sanders, and different from real substituents. Calculated inductive effects are largely additive and transferable, consistent with a local direct interaction model. A second series of fictitious substituents, neutral hydrogen atoms with an artificially broadened nuclear charge distribution, give similar trends though with reduced additivity. These results provide an alternative perspective on substituent effects in noncovalent interactions.

  19. Bed Partner “Gas-Lighting” as a Cause of Fictitious Sleep-Talking

    PubMed Central

    Bashford, James; Leschziner, Guy

    2015-01-01

    A case report highlighting a rare and striking, but perhaps under-recognized, cause of reported sleep-talking to a specialist sleep clinic, involving “gas-lighting” by the bed partner. Citation: Bashford J, Leschziner G. Bed partner “gas-lighting” as a cause of fictitious sleep-talking. J Clin Sleep Med 2015;11(10):1237–1238. PMID:26094915

  20. Stuck in the here and now: Construction of fictitious and future experiences following ventromedial prefrontal damage.

    PubMed

    Bertossi, Elena; Aleo, Fabio; Braghittoni, Davide; Ciaramelli, Elisa

    2016-01-29

    There is increasing interest in uncovering the cognitive and neural bases of episodic future thinking (EFT), the ability to imagine events relevant to one's own future. Recent functional neuroimaging evidence shows that the ventromedial prefrontal cortex (vmPFC) is engaged during EFT. However, vmPFC is also activated during imagination of fictitious, atemporal experiences. Therefore, its role in EFT is currently unclear. To test (1) whether vmPFC is critical for EFT, and (2) whether it supports EFT specifically, or, rather, construction of any complex experience, patients with focal lesions to vmPFC (vmPFC patients), control patients with lesions not involving vmPFC, and healthy controls were asked to imagine personal future experiences and fictitious experiences. Compared to the control groups, vmPFC patients were impaired at imagining both future and fictitious experiences, indicating a general deficit in constructing novel experiences. Unlike the control groups, however, vmPFC patients had more difficulties in imagining future compared to fictitious experiences. Exploratory correlation analyses showed that general construction deficits correlated with lesion volume in BA 11, whereas specific EFT deficits correlated with lesion volume in BA 32 and BA 10. Together, these findings indicate that vmPFC is crucial for EFT. We propose, however, that different vmPFC subregions may support different component processes of EFT: the most ventral part, BA 11, may underlie core constructive processes needed to imagine any complex experience (e.g., scene construction), whereas BA 10 and BA 32 may mediate simulation of those specific experiences that likely await us in the future.

  1. A fictitious domain/mortar element method for fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Baaijens, Frank P. T.

    2001-04-01

    A new method for the computational analysis of fluid-structure interaction of a Newtonian fluid with slender bodies is developed. It combines ideas of the fictitious domain and the mortar element method by imposing continuity of the velocity field along an interface by means of Lagrange multipliers. The key advantage of the method is that it circumvents the need for complicated mesh movement strategies common in arbitrary Lagrangian-Eulerian (ALE) methods, usually used for this purpose. Copyright

  2. Dynamic characteristics of a continuous optimization method based on fictitious play theory

    NASA Astrophysics Data System (ADS)

    Lee, Chang-Yong

    2017-05-01

    In this paper, we propose a continuous optimization algorithm based on fictitious play theory and investigate the dynamic characteristics of the proposed algorithm. Fictitious play is a model for a learning rule in evolutionary game theory, and it can be used as an optimization method when all players have an identical utility function. In order to apply fictitious play to a continuous optimization algorithm, we consider two methods, equal width and equal frequency, of discretizing continuous values into a finite set of a player's strategies. The equal-frequency method turns out to outperform the equal-width method in terms of minimizing inseparable functions. To understand the mechanism of the equal-frequency method, we investigate two important quantities, the mixed strategy and the best response, in the algorithm from the statistical physics viewpoint. We find that the dynamics of the mixed strategies can be described as a 1/ f noise. In addition, we adopt the set of best responses as the probability measure and find that the probability distribution of the set can be best characterized by a multifractal; moreover, the support of the measure has a fractal dimension. The dynamics of the proposed algorithm with equal-frequency discretization contains a complex and rich structure that can be related to the optimization mechanism.

  3. Force.

    ERIC Educational Resources Information Center

    Gamble, Reed

    1989-01-01

    Discusses pupil misconceptions concerning forces. Summarizes some of Assessment of Performance Unit's findings on meaning of (1) force, (2) force and motion in one dimension and two dimensions, and (3) Newton's second law. (YP)

  4. Force.

    ERIC Educational Resources Information Center

    Gamble, Reed

    1989-01-01

    Discusses pupil misconceptions concerning forces. Summarizes some of Assessment of Performance Unit's findings on meaning of (1) force, (2) force and motion in one dimension and two dimensions, and (3) Newton's second law. (YP)

  5. Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

    PubMed Central

    2015-01-01

    A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, p-nitrophenylphosphate reactivity in solution, and crystalline N,N-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of p-nitrophenylphosphate shows that the mDC method evaluated with the DFTB3/3OB and DFTB3/OPhyd semiempirical models bracket the experimental barrier, whereas DFTB2 and AM1/d-PhoT QM/MM simulations exhibit deficiencies in the barriers, the latter for which is related, in part, to the anomalous underestimation of the p-nitrophenylate leaving group pKa. Simulations of crystalline N,N-dimethylglycine are performed and the overall structure and atomic fluctuations are compared with the experiment and the general AMBER force field (GAFF). The QMFF, which was not parametrized for this application, was shown to be in better agreement with crystallographic data than GAFF. Our simulations highlight some of the application areas that may benefit from using new QMFFs, and they demonstrate progress toward the development of accurate QMFFs using the recently developed mDC framework. PMID:25691830

  6. Multipolar Ewald methods, 2: applications using a quantum mechanical force field.

    PubMed

    Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

    2015-02-10

    A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, p-nitrophenylphosphate reactivity in solution, and crystalline N,N-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of p-nitrophenylphosphate shows that the mDC method evaluated with the DFTB3/3OB and DFTB3/OPhyd semiempirical models bracket the experimental barrier, whereas DFTB2 and AM1/d-PhoT QM/MM simulations exhibit deficiencies in the barriers, the latter for which is related, in part, to the anomalous underestimation of the p-nitrophenylate leaving group pKa. Simulations of crystalline N,N-dimethylglycine are performed and the overall structure and atomic fluctuations are compared with the experiment and the general AMBER force field (GAFF). The QMFF, which was not parametrized for this application, was shown to be in better agreement with crystallographic data than GAFF. Our simulations highlight some of the application areas that may benefit from using new QMFFs, and they demonstrate progress toward the development of accurate QMFFs using the recently developed mDC framework.

  7. A fictitious domain method with a hybrid cell model for simulating motion of cells in fluid flow

    NASA Astrophysics Data System (ADS)

    Hao, Wenrui; Xu, Zhiliang; Liu, Chun; Lin, Guang

    2015-01-01

    In this study, we develop a hybrid model to represent membranes of biological cells and use the distributed-Lagrange-multiplier/fictitious-domain (DLM/FD) formulation for simulating the fluid/cell interactions. The hybrid model representing the cellular structure consists of a continuum representation of the lipid bilayer, from which the bending force is calculated through energetic variational approach, a discrete cytoskeleton model utilizing the worm-like chain to represent network filament, and area/volume constraints. For our computational scheme, a formally second-order accurate fractional step scheme is employed to decouple the entire system into three sub-systems: a fluid problem, a solid problem and a Lagrange multiplier problem. The flow problem is solved by the projection method; the solid problem based on the cell model is solved by a combination of level set method, ENO reconstruction, and the Newton method; and the Lagrange multiplier problem is solved by immerse boundary interpolation. The incompressibility of the material is implemented with the penalty function method. Numerical results compare favorably with previously reported numerical and experimental results, and show that our method is suited to the simulation of the cell motion in flow.

  8. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    SciTech Connect

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures at thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.

  9. Quantum radiation reaction force on a one-dimensional cavity with two relativistic moving mirrors

    NASA Astrophysics Data System (ADS)

    Alves, Danilo T.; Granhen, Edney R.; Pires, Wagner P.

    2010-08-01

    We consider a real massless scalar field inside a cavity with two moving mirrors in a two-dimensional spacetime, satisfying the Dirichlet boundary condition at the instantaneous position of the boundaries, for arbitrary and relativistic laws of motion. Considering vacuum as the initial field state, we obtain formulas for the exact value of the energy density of the field and the quantum force acting on the boundaries, which extend results found in previous papers [D. T. Alves, E. R. Granhen, H. O. Silva, and M. G. Lima, Phys. Rev. DPRVDAQ1550-7998 81, 025016 (2010); 10.1103/PhysRevD.81.025016L. Li and B.-Z. Li, Phys. Lett. APYLAAG0375-9601 300, 27 (2002); 10.1016/S0375-9601(02)00674-6L. Li and B.-Z. Li, Chin. Phys. Lett.CPLEEU0256-307X 19, 1061 (2002); 10.1088/0256-307X/19/8/310L. Li and B.-Z. Li, Acta Phys. Sin.WLHPAR1000-3290 52, 2762 (2003); C. K. Cole and W. C. Schieve, Phys. Rev. A 64, 023813 (2001)PLRAAN1050-294710.1103/PhysRevA.64.023813]. For the particular cases of a cavity with just one moving boundary, nonrelativistic velocities, or in the limit of infinity length of the cavity (a single mirror), our results coincide with those found in the literature.

  10. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Thomas, Robert E.; Opalka, Daniel; Overy, Catherine; Knowles, Peter J.; Alavi, Ali; Booth, George H.

    2015-08-01

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.

  11. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    DOE PAGES

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; ...

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

  12. Quantum dot binding to DNA: single-molecule imaging with atomic force microscopy.

    PubMed

    Li, Kungang; Zhang, Wen; Chen, Yongsheng

    2013-01-01

    The interaction between nanoparticles (NPs) and DNA is of significance for both application and implication research of NPs. In this study, a single-molecule imaging technique based on atomic force microscopy (AFM) was employed to probe the NP-DNA interactions with quantum dots (QDs) as model NPs. Reproducible high-quality images of single DNA molecules in air and in liquids were acquired on mica by optimizing sample preparation conditions. Furthermore, the binding of QDs to DNA was explored using AFM. The DNA concentration was found to be a key factor influencing AFM imaging quality. In air and liquids, the optimal DNA concentration for imaging DNA molecules was approximately 2.5 and 0.25 μg/mL, and that for imaging DNA binding with QDs was 0.5 and 0.25 μg/mL, respectively. In the presence of QDs, the DNA conformation was altered with the formation of DNA condensates. Finally, the fine conformation of QD-DNA binding sites was examined to analyze the binding mechanisms. This work will benefit investigations of NP-DNA interactions and the understanding of the structure of NP-DNA bioconjugates. See accompanying article by Wang DOI: 10.1002/biot.201200309. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    SciTech Connect

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures at thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.

  14. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    DOE PAGES

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; ...

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

  15. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

    NASA Astrophysics Data System (ADS)

    Wang, Hao; Yang, Weitao

    2016-06-01

    We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

  16. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    SciTech Connect

    Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.

    2015-08-07

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.

  17. Atomic Force Microscopy of Vertically Stacked Focused-Ion-Beam Induced Quantum Dots

    NASA Astrophysics Data System (ADS)

    Luengo-Kovac, Marta; Saucer, Timothy; Martin, Andrew; Millunchick, Joanna; Sih, Vanessa

    2013-03-01

    Control over the positioning of semiconductor quantum dots (QDs) could facilitate the coupling of QDs to photonic crystal cavities and has applications in the development of high-efficiency solar cells. QDs grown through self-assembly nucleate at random spatial locations. However, a focused ion beam (FIB) can be used to create preferential sites for QD nucleation, and this pattern can be transferred to subsequent layers of QDs, either due to strain or residual effects of the templating. Multilayer QD stacks can therefore maintain the lateral pattern of the initial layer while separating QDs from material damage induced by the patterning. Multilayer QD structures were grown on FIB-patterned GaAs(001) substrates with 10 nm thick GaAs spacers between the layers. The substrates were patterned with sixteen square arrays of holes with spacings of 0.25, 0.5, 1.0, and 2.0 μm each at FIB dwell times of 1.0, 3.0, 6.0, and 9.0 ms. We report on the effects of multilayer QD growth on the initial layers through atomic force microscope (AFM) imaging of single, two-, and three-layer FIB-templated QD samples.

  18. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

    PubMed Central

    Yang, Weitao

    2016-01-01

    We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities. PMID:27305996

  19. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.

    PubMed

    Wang, Hao; Yang, Weitao

    2016-06-14

    We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

  20. Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.

    PubMed

    Davidson, Erlend R M; Klimeš, Jiří; Alfè, Dario; Michaelides, Angelos

    2014-10-28

    The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here we examine the widely studied model systems of hydrogen on graphene and coronene using a van der Waals inclusive density functional theory approach together with path integral molecular dynamics at 50 K. We find that both van der Waals and quantum nuclear effects work together in a cooperative manner to dramatically reduce the barriers for hydrogen atoms to adsorb. This suggests that the low temperature hydrogenation of graphene is easier than previously thought and in more general terms that the combined roles of van der Waals and quantum tunnelling can lead to qualitative changes in adsorption.

  1. Numerical implementation of the method of fictitious domains for elliptic equations

    NASA Astrophysics Data System (ADS)

    Temirbekov, Almas N.

    2016-08-01

    In the paper, we study the elliptical type equation with strongly changing coefficients. We are interested in studying such equation because the given type equations are yielded when we use the fictitious domain method. In this paper we suggest a special method for numerical solution of the elliptic equation with strongly changing coefficients. We have proved the theorem for the assessment of developed iteration process convergence rate. We have developed computational algorithm and numerical calculations have been done to illustrate the effectiveness of the suggested method.

  2. Optical and Atomic Force Microscopy Characterization of PbI2 Quantum Dots

    NASA Technical Reports Server (NTRS)

    Mu, R.; Tung, Y. S.; Ueda, A.; Henderson, D. O.

    1997-01-01

    Lead iodide (PbI2) clusters were synthesized from the chemical reaction of NaI (or KI) with Pb(NO3)2 in H2O, D2O, CH3OH, and C3H7OH media. The observation of the absorption features above 350 nm with the help of integrating sphere accessory strongly suggests the quantum dot formation of PbI2 in solution. Spectral comparison between the synthesized PbI2 clusters in solution and PbI2 nanophase by impregnation of PbI2 in four different pore-sized porous silica indicates that the PbI2 cluster size in solution is less than 2.5 nm in lateral dimension. Atomic force microscopy (AFM) measurements show that the PbL clusters deposited onto three different molecularly flat surfaces are single-layered. The measured height is 1.0 - 0.1 nm. The swollen layer thickness can be attributed to the intralayer contraction from the strong lateral interaction among PbI2 molecules, which is supported by ab initio calculation. Raman scattering measurement of LO and TO modes of PbI2 in bulk and in the confined state were also conducted in 50-150 cu cm region. The observed three bands at 74, %, 106 1/cm are assigned to TO2, LO2, and LO, mode, respectively. The relatively small red-shift in LO modes may be caused by the surface phonon polaritons of PbI2 nanophase in the porous silica.

  3. Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite.

    PubMed

    Pascal, Tod A; Karasawa, Naoki; Goddard, William A

    2010-10-07

    As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems. A problem has been that the level of quantum mechanics practical for such systems (density functional theory at the PBE level) cannot describe the London dispersion forces responsible for interaction of the graphene planes (thus graphite falls apart into graphene sheets). To provide a basis for describing these London interactions, we derive the quantum mechanics based force field for carbon (QMFF-Cx) by fitting to results from density functional theory calculations at the M06-2X level, which demonstrates accuracies for a broad class of molecules at short and medium range intermolecular distances. We carried out calculations on the dehydrogenated coronene (C24) dimer, emphasizing two geometries: parallel-displaced X (close to the observed structure in graphite crystal) and PD-Y (the lowest energy transition state for sliding graphene sheets with respect to each other). A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads to accurate predictions of available experimental mechanical and thermodynamics data of graphite (lattice vibrations, elastic constants, Poisson ratios, lattice modes, phonon dispersion curves, specific heat, and thermal expansion). This validates the use of M06-2X as a practical method for development of new first principles based generations of QMFF force fields.

  4. Quantum

    NASA Astrophysics Data System (ADS)

    Elbaz, Edgard

    This book gives a new insight into the interpretation of quantum mechanics (stochastic, integral paths, decoherence), a completely new treatment of angular momentum (graphical spin algebra) and an introduction to Fermion fields (Dirac equation) and Boson fields (e.m. and Higgs) as well as an introduction to QED (quantum electrodynamics), supersymmetry and quantum cosmology.

  5. Detection of single-electron charging in an individual InAs quantum dot by noncontact atomic-force microscopy.

    PubMed

    Stomp, Romain; Miyahara, Yoichi; Schaer, Sacha; Sun, Qingfeng; Guo, Hong; Grutter, Peter; Studenikin, Sergei; Poole, Philip; Sachrajda, Andy

    2005-02-11

    Single-electron charging in an individual InAs quantum dot was observed by electrostatic force measurements with an atomic-force microscope (AFM). The resonant frequency shift and the dissipated energy of an oscillating AFM cantilever were measured as a function of the tip-back electrode voltage, and the resulting spectra show distinct jumps when the tip was positioned above the dot. The observed jumps in the frequency shift, with corresponding peaks in dissipation, are attributed to a single-electron tunneling between the dot and the back electrode governed by the Coulomb blockade effect, and are consistent with a model based on the free energy of the system. The observed phenomenon may be regarded as the "force version" of the Coulomb blockade effect.

  6. Three-Dimensional Transient Electromagnetic Modeling Based on Fictitious Wave Domain Methods

    NASA Astrophysics Data System (ADS)

    Ji, Yanju; Hu, Yanpu; Imamura, Naoto

    2017-05-01

    Finite-difference time domain (FDTD) methods, which have been widely employed in three-dimensional transient electromagnetic (TEM) modeling, require very small time steps to simulate the electromagnetic fields and this will be time consuming. We present an efficient numerical method for three-dimensional TEM forward modeling. Its key features are based on a correspondence principle between the diffusive and fictitious wave fields. The diffusive Maxwell's equations are transformed and solved in a so-called fictitious wave domain. This scheme allows larger time steps than conventional FDTD methods, allows including air layers, and allows simulating topography. The need for initial field calculations is avoided by including an electric current source in the governing equations. This also avoids a traditional assumption of a flat earth surface in TEM modeling. We test the accuracy of the electromagnetic fields' responses using our method with the spectral differential difference (SLDM) solutions. The results show good agreement even under the existence of air layers and topography in the model.

  7. Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions.

    PubMed

    Lazar, Petr; Zhang, Shuai; Safářová, Klára; Li, Qiang; Froning, Jens Peter; Granatier, Jaroslav; Hobza, Pavel; Zbořil, Radek; Besenbacher, Flemming; Dong, Mingdong; Otyepka, Michal

    2013-02-26

    The two-dimensional material graphene has numerous potential applications in nano(opto)electronics, which inevitably involve metal graphene interfaces.Theoretical approaches have been employed to examine metal graphene interfaces, but experimental evidence is currently lacking. Here, we combine atomic force microscopy (AFM) based dynamic force measurements and density functional theory calculations to quantify the interaction between metal-coated AFM tips and graphene under ambient conditions. The results show that copper has the strongest affinity to graphene among the studied metals (Cu, Ag, Au, Pt, Si), which has important implications for the construction of a new generation of electronic devices. Observed differences in the nature of the metal-graphene bonding are well reproduced by the calculations, which included nonlocal Hartree-Fock exchange and van der Waals effects.

  8. Model of a realistic InP surface quantum dot extrapolated from atomic force microscopy results.

    PubMed

    Barettin, Daniele; De Angelis, Roberta; Prosposito, Paolo; Auf der Maur, Matthias; Casalboni, Mauro; Pecchia, Alessandro

    2014-05-16

    We report on numerical simulations of a zincblende InP surface quantum dot (QD) on In₀.₄₈Ga₀.₅₂ buffer. Our model is strictly based on experimental structures, since we extrapolated a three-dimensional dot directly by atomic force microscopy results. Continuum electromechanical, [Formula: see text] bandstructure and optical calculations are presented for this realistic structure, together with benchmark calculations for a lens-shape QD with the same radius and height of the extrapolated dot. Interesting similarities and differences are shown by comparing the results obtained with the two different structures, leading to the conclusion that the use of a more realistic structure can provide significant improvements in the modeling of QDs fact, the remarkable splitting for the electron p-like levels of the extrapolated dot seems to prove that a realistic experimental structure can reproduce the right symmetry and a correct splitting usually given by atomistic calculations even within the multiband [Formula: see text] approach. Moreover, the energy levels and the symmetry of the holes are strongly dependent on the shape of the dot. In particular, as far as we know, their wave function symmetries do not seem to resemble to any results previously obtained with simulations of zincblende ideal structures, such as lenses or truncated pyramids. The magnitude of the oscillator strengths is also strongly dependent on the shape of the dot, showing a lower intensity for the extrapolated dot, especially for the transition between the electrons and holes ground state, as a result of a relevant reduction of the wave functions overlap. We also compare an experimental photoluminescence spectrum measured on an homogeneous sample containing about 60 dots with a numerical ensemble average derived from single dot calculations. The broader energy range of the numerical spectrum motivated us to perform further verifications, which have clarified some aspects of the experimental

  9. Fictitious boundary and moving mesh methods for the numerical simulation of rigid particulate flows

    NASA Astrophysics Data System (ADS)

    Wan, Decheng; Turek, Stefan

    2007-03-01

    In this paper, we investigate the numerical simulation of particulate flows using a new moving mesh method combined with the multigrid fictitious boundary method (FBM) [S. Turek, D.C. Wan, L.S. Rivkind, The fictitious boundary method for the implicit treatment of Dirichlet boundary conditions with applications to incompressible flow simulations. Challenges in Scientific Computing, Lecture Notes in Computational Science and Engineering, vol. 35, Springer, Berlin, 2003, pp. 37-68; D.C. Wan, S. Turek, L.S. Rivkind, An efficient multigrid FEM solution technique for incompressible flow with moving rigid bodies. Numerical Mathematics and Advanced Applications, ENUMATH 2003, Springer, Berlin, 2004, pp. 844-853; D.C. Wan, S. Turek, Direct numerical simulation of particulate flow via multigrid FEM techniques and the fictitious boundary method, Int. J. Numer. Method Fluids 51 (2006) 531-566]. With this approach, the mesh is dynamically relocated through a (linear) partial differential equation to capture the surface of the moving particles with a relatively small number of grid points. The complete system is realized by solving the mesh movement and the partial differential equations of the flow problem alternately via an operator-splitting approach. The flow is computed by a special ALE formulation with a multigrid finite element solver, and the solid particles are allowed to move freely through the computational mesh which is adaptively aligned by the moving mesh method in every time step. One important aspect is that the data structure of the undeformed initial mesh, in many cases a tensor-product mesh or a semi-structured grid consisting of many tensor-product meshes, is preserved, while only the spacing between the grid points is adapted in each time step so that the high efficiency of structured meshes can be exploited. Numerical results demonstrate that the interaction between the fluid and the particles can be accurately and efficiently handled by the presented

  10. Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects.

    PubMed

    Rai, Neeraj; Tiwari, Surya P; Maginn, Edward J

    2012-09-06

    Advances in computational algorithms and methodologies make it possible to use highly accurate quantum mechanical calculations to develop force fields (pair-wise additive intermolecular potentials) for condensed phase simulations. Despite these advances, this approach faces numerous hurdles for the case of actinyl ions, AcO2(n+) (high-oxidation-state actinide dioxo cations), mainly due to the complex electronic structure resulting from an interplay of s, p, d, and f valence orbitals. Traditional methods use a pair of molecules (“dimer”) to generate a potential energy surface (PES) for force field parametrization based on the assumption that many body polarization effects are negligible. We show that this is a poor approximation for aqueous phase uranyl ions and present an alternative approach for the development of actinyl ion force fields that includes important many body solvation effects. Force fields are developed for the UO2(2+) ion with the SPC/Fw, TIP3P, TIP4P, and TIP5P water models and are validated by carrying out detailed molecular simulations on the uranyl aqua ion, one of the most characterized actinide systems. It is shown that the force fields faithfully reproduce available experimental structural data and hydration free energies. Failure to account for solvation effects when generating PES leads to overbinding between UO2(2+) and water, resulting in incorrect hydration free energies and coordination numbers. A detailed analysis of arrangement of water molecules in the first and second solvation shell of UO2(2+) is presented. The use of a simple functional form involving the sum of Lennard-Jones + Coulomb potentials makes the new force field compatible with a large number of available molecular simulation engines and common force fields.

  11. π -Stacking interactions in YFP, quantum mechanics and force field evaluations in the S0 and S1 states

    NASA Astrophysics Data System (ADS)

    Merabti, Karim Elhadj; Azizi, Sihem; Ridard, Jacqueline; Lévy, Bernard; Demachy, Isabelle

    2017-08-01

    We study the π -stacking interaction between the chromophore and Tyr203 in the Yellow Fluorescent Protein (YFP) in order to (i) evaluate the contribution of the internal interaction energy of the isolated Chromophore-Tyrosine complex (Eint) to the 26 nm red shift observed from GFP to YFP, (ii) compare the effects of Eint and of the proteic environment. To that end, we perform quantum mechanical and force field (ff) calculations of the isolated complex in S0 and S1 states on a large sample of geometries, together with molecular dynamics simulations and potential of mean force analysis. The calculated absorption wavelengths are found red shifted with respect to the isolated chromophore by 12-19 nm, that represents a large part of the GFP-YFP shift. We find that the effect of the protein is determinant on the dynamics of the complex while the error that results from using a classicalff is of limited effect.

  12. GRE requirements and student perceptions of fictitious clinical psychology graduate programs.

    PubMed

    Atwood, Karen L; Manago, Adriana M; Rogers, Ronald F

    2011-04-01

    The influence of Graduate Record Examination (GRE) requirements on undergraduate students' perceptions of a fictitious clinical psychology graduate program was examined. The more rigorous a program's GRE requirement, the more highly students were expected to rate the program on quality, reputation, challenge of curriculum, attractiveness, and their willingness to apply. 140 undergraduate participants read and rated one of three possible program descriptions that differed only with regard to the stated GRE requirements. Although the effects were small, participants rated the program requiring a minimum combined GRE score of 1,200 (verbal and quantitative) as higher in quality and as having a more challenging curriculum compared to the program that required the GRE but with no minimum score. Although preliminary, these findings are consistent with previous research demonstrating that graduate school applicants use GRE requirements in their evaluation of graduate programs.

  13. A one-field monolithic fictitious domain method for fluid-structure interactions

    NASA Astrophysics Data System (ADS)

    Wang, Yongxing; Jimack, Peter K.; Walkley, Mark A.

    2017-04-01

    In this article, we present a one-field monolithic fictitious domain (FD) method for simulation of general fluid-structure interactions (FSI). One-field means only one velocity field is solved in the whole domain, based upon the use of an appropriate L2 projection. Monolithic means the fluid and solid equations are solved synchronously (rather than sequentially). We argue that the proposed method has the same generality and robustness as FD methods with distributed Lagrange multiplier (DLM) but is significantly more computationally efficient (because of one-field) whilst being very straightforward to implement. The method is described in detail, followed by the presentation of multiple computational examples in order to validate it across a wide range of fluid and solid parameters and interactions.

  14. A Study of Crude Oil Price Behavior Based on Fictitious Economy Theory

    NASA Astrophysics Data System (ADS)

    He, Xiaoming; Cheng, Siwei; Wang, Shouyang

    The over fluctuating of international crude oil price has aroused wide concern in the society and the academics. Based on the theory of fictitious economy, this paper has studied and explained the crude oil price behavior from Jan 1946 to Dec 2008. It concludes that the long term prices of crude oil are subject to mean reversion in accordance with the decisive law of value, which is fluctuating around the long term marginal opportunity cost. However, at the same time the prices also appeared to deviate far from long term marginal opportunity cost for several relatively long periods. This paper highlights four aspects of this issue: the diversification of international crude oil market participants, the structural changes of the participants, the evolution of pricing mechanism, and the periodic change of world economy.

  15. Mission analysis for the ion beam deflection of fictitious asteroid 2015 PDC

    NASA Astrophysics Data System (ADS)

    Bombardelli, Claudio; Amato, Davide; Cano, Juan Luis

    2016-01-01

    Based on a hypothetical asteroid impact scenario proposed during the 2015 IAA Planetary Defense Conference (PDC), we study the deflection of fictitious asteroid 2015 PDC starting from ephemeris data provided by the conference organizers. A realistic mission scenario is investigated that makes use of an ion beam shepherd spacecraft as a primary deflection technique. The article deals with the design of a low-thrust rendezvous trajectory to the asteroid, the estimation of the propagated covariance ellipsoid and the outcome of an ion beam slow-push deflection starting from three worst case scenarios (impacts in New Delhi, Dhaka and Tehran). Displacing the impact point towards an extremely low-populated, easy-to-evacuate region, as opposed to full deflection, is found to be a more effective mitigation approach. Mission design, technical and political aspects are discussed.

  16. Use of quantum self-friction potentials and forces in standard convention for study of harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Guseinov, I. I.; Mamedov, B. A.

    2017-04-01

    In this paper, the physical nature of quantum usual and self-friction (SF) harmonic oscillators is presented. The procedure for studying these harmonic oscillators is identical; therefore, we can benefit from the theory of the usual harmonic oscillator. To study the SF harmonic oscillator, using analytical formulae for the L^{{(pl^{ * } )}}-SF Laguerre polynomials (L^{{(pl^{ * } )}}-SFLPs) and L^{{(α^{*} )}}-modified SFLPs (L^{{(α^{*} )}}-MSFLPs) in standard convention, the V^{{(pl^{ * } )}}-SF potentials (V^{{(pl^{ * } )}}-SFPs), V^{{(α^{*} )}}-modified SFPs (V^{{(α^{*} )}}-MSFPs), F^{{(pl^{ * } )}}-SF forces (F^{{(pl^{ * } )}}-SFFs) and F^{{(α^{*} )}}-modified SFFs (F^{{(α^{*} )}}-MSFFs) are investigated, where pl^{ * } = 2l + 2 - α^{*} and α^{*} is the integer (α^{*} = α, - ∞ < α ≤ 2) or non-integer (α^{*} ≠ α, - ∞ < α < 3) SF quantum number. We note that the potentials (V^{{(pl^{ * } )}}-SFPs and V^{{(α^{*} )}}-MSFPs), and forces (F^{{(pl^{ * } )}}-SFFs and F^{{(α^{*} )}}-MSFFs), respectively, are independent functions. It is shown that the numerical values of these independent functions are the same, i.e., V_{num}^{{(pl^{ * } )}} = V_{num}^{{(α^{*} )}} and F_{num}^{{(pl^{ * } )}} = F_{num}^{{(α^{*} )}}. The dependence of the SF harmonic oscillator as a function of the distance is analyzed. The presented relationships are valid for arbitrary values of parameters.

  17. Ab initio molecular dynamics with noisy forces: validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties.

    PubMed

    Luo, Ye; Zen, Andrea; Sorella, Sandro

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  18. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

    SciTech Connect

    Luo, Ye Sorella, Sandro; Zen, Andrea

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  19. Three-dimensional magnetic trap lattice on an atom chip with an optically induced fictitious magnetic field

    SciTech Connect

    Yan Hui

    2010-05-15

    A robust type of three-dimensional magnetic trap lattice on an atom chip combining optically induced fictitious magnetic field with microcurrent-carrying wires is proposed. Compared to the regular optical lattice, the individual trap in this three-dimensional magnetic trap lattice can be easily addressed and manipulated.

  20. Three-dimensional magnetic trap lattice on an atom chip with an optically induced fictitious magnetic field

    NASA Astrophysics Data System (ADS)

    Yan, Hui

    2010-05-01

    A robust type of three-dimensional magnetic trap lattice on an atom chip combining optically induced fictitious magnetic field with microcurrent-carrying wires is proposed. Compared to the regular optical lattice, the individual trap in this three-dimensional magnetic trap lattice can be easily addressed and manipulated.

  1. An operator splitting scheme with a distributed Lagrange multiplier based fictitious domain method for wave propagation problems

    NASA Astrophysics Data System (ADS)

    Bokil, Vrushali A.; Glowinski, Roland

    2005-05-01

    We propose a novel fictitious domain method based on a distributed Lagrange multiplier technique for the solution of the time-dependent problem of scattering by an obstacle. We study discretizations that include a fully conforming approach as well as mixed finite element formulations utilizing the lowest order Nédélec edge elements (in 2D) on rectangular grids. We also present a symmetrized operator splitting scheme for the scattering problem, which decouples the operator that propagates the wave from the operator that enforces the Dirichlet condition on the boundary of an obstacle. A new perfectly matched layer (PML) model is developed to model the unbounded problem of interest. This model is based on a formulation of the wave equation as a system of first-order equations and uses a change of variables approach that has been developed to construct PML's for Maxwell's equations. We present an analysis of our fictitious domain approach for a one-dimensional wave problem. Based on calculations of reflection coefficients, we demonstrate the advantages of our fictitious domain approach over the staircase approximation of the finite difference method. We also demonstrate some important properties of the distributed multiplier approach that are not shared by a boundary multiplier fictitious domain approach for the same problem. Numerical results for two-dimensional wave problems that validate the effectiveness of the different methods are presented.

  2. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

    SciTech Connect

    Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie; Aspuru-Guzik, Alán; Kleinekathöfer, Ulrich

    2015-08-06

    Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbital (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.

  3. Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy

    SciTech Connect

    Tyszka, K.; Moraru, D.; Samanta, A.; Mizuno, T.; Tabe, M.; Jabłoński, R.

    2015-06-28

    We comparatively study donor-induced quantum dots in Si nanoscale-channel transistors for a wide range of doping concentration by analysis of single-electron tunneling transport and surface potential measured by Kelvin probe force microscopy (KPFM). By correlating KPFM observations of donor-induced potential landscapes with simulations based on Thomas-Fermi approximation, it is demonstrated that single-electron tunneling transport at lowest gate voltages (for smallest coverage of screening electrons) is governed most frequently by only one dominant quantum dot, regardless of doping concentration. Doping concentration, however, primarily affects the internal structure of the quantum dot. At low concentrations, individual donors form most of the quantum dots, i.e., “donor-atom” quantum dots. In contrast, at high concentrations above metal-insulator transition, closely placed donors instead of individual donors form more complex quantum dots, i.e., “donor-cluster” quantum dots. The potential depth of these “donor-cluster” quantum dots is significantly reduced by increasing gate voltage (increasing coverage of screening electrons), leading to the occurrence of multiple competing quantum dots.

  4. Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy

    NASA Astrophysics Data System (ADS)

    Tyszka, K.; Moraru, D.; Samanta, A.; Mizuno, T.; Jabłoński, R.; Tabe, M.

    2015-06-01

    We comparatively study donor-induced quantum dots in Si nanoscale-channel transistors for a wide range of doping concentration by analysis of single-electron tunneling transport and surface potential measured by Kelvin probe force microscopy (KPFM). By correlating KPFM observations of donor-induced potential landscapes with simulations based on Thomas-Fermi approximation, it is demonstrated that single-electron tunneling transport at lowest gate voltages (for smallest coverage of screening electrons) is governed most frequently by only one dominant quantum dot, regardless of doping concentration. Doping concentration, however, primarily affects the internal structure of the quantum dot. At low concentrations, individual donors form most of the quantum dots, i.e., "donor-atom" quantum dots. In contrast, at high concentrations above metal-insulator transition, closely placed donors instead of individual donors form more complex quantum dots, i.e., "donor-cluster" quantum dots. The potential depth of these "donor-cluster" quantum dots is significantly reduced by increasing gate voltage (increasing coverage of screening electrons), leading to the occurrence of multiple competing quantum dots.

  5. Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

    PubMed Central

    KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

    2014-01-01

    We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

  6. Development of a Polarizable Force Field for Proteins Via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

    SciTech Connect

    Kaminski, George A.; Stern, Harry A.; Berne, Bruce J.; Friesner, Richard A.; Cao, Yixiang; Murphy, Robert B.; Zhou, Ruhong; Halgren, Thomas A.

    2002-12-01

    We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model.

  7. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

    PubMed

    Lemkul, Justin A; MacKerell, Alexander D

    2017-05-09

    Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

  8. Construction of high-order force-gradient algorithms for integration of motion in classical and quantum systems.

    PubMed

    Omelyan, I P; Mryglod, I M; Folk, R

    2002-08-01

    A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic algorithms are first derived up to the eighth order by direct decompositions of exponential propagators and further collected using an advanced composition scheme to obtain the algorithms of higher orders. Contrary to the scheme proposed by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where high-order algorithms are introduced by standard iterations of a force-gradient integrator of order four, the present method allows one to reduce the total number of expensive force and its gradient evaluations to a minimum. At the same time, the precision of the integration increases significantly, especially with increasing the order of the generated schemes. The algorithms are tested in molecular dynamics and celestial mechanics simulations. It is shown, in particular, that the efficiency of the advanced fourth-order-based algorithms is better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The results corresponding to sixth- and eighth-order-based composition schemes are also presented up to the sixteenth order. For orders 14 and 16, such highly precise schemes, at considerably smaller computational costs, allow to reduce unphysical deviations in the total energy up in 100 000 times with respect to those of the standard fourth-order-based iteration approach.

  9. Construction of high-order force-gradient algorithms for integration of motion in classical and quantum systems

    NASA Astrophysics Data System (ADS)

    Omelyan, I. P.; Mryglod, I. M.; Folk, R.

    2002-08-01

    A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic algorithms are first derived up to the eighth order by direct decompositions of exponential propagators and further collected using an advanced composition scheme to obtain the algorithms of higher orders. Contrary to the scheme proposed by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where high-order algorithms are introduced by standard iterations of a force-gradient integrator of order four, the present method allows one to reduce the total number of expensive force and its gradient evaluations to a minimum. At the same time, the precision of the integration increases significantly, especially with increasing the order of the generated schemes. The algorithms are tested in molecular dynamics and celestial mechanics simulations. It is shown, in particular, that the efficiency of the advanced fourth-order-based algorithms is better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The results corresponding to sixth- and eighth-order-based composition schemes are also presented up to the sixteenth order. For orders 14 and 16, such highly precise schemes, at considerably smaller computational costs, allow to reduce unphysical deviations in the total energy up in 100 000 times with respect to those of the standard fourth-order-based iteration approach.

  10. Electrostatic force analysis, optical measurements, and structural characterization of zinc oxide colloidal quantum dots synthesized by sol-gel method

    NASA Astrophysics Data System (ADS)

    Choi, Min S.; Meshik, Xenia; Mukherjee, Souvik; Farid, Sidra; Doan, Samuel; Covnot, Leigha; Dutta, Mitra; Stroscio, Michael A.

    2015-11-01

    ZnO quantum dots (QDs) are used in a variety of applications due to several desirable characteristics, including a wide band gap, luminescence, and biocompatibility. Wurtzite ZnO QDs also exhibit a spontaneous polarization along the growth axis, leading to large electric fields. In this work, ZnO QDs around 7 nm in diameter are synthesized using the sol-gel method. Their size and structure are confirmed using photoluminescence, Raman spectroscopy, atomic force microscopy, and transmission electron microscopy. Additionally, electrostatic force microscopy (EFM) is used to measure the amplitude change in the probe which is associated with the electric field produced by ZnO immobilized by layer-by-layer synthesis technique. The measured electrostatic field of 10 8 V/m is comparable to theoretically predicted value. Additionally, the strength of the electrostatic field is shown to depend on the orientation of the QD's c-axis. These results demonstrate a unique technique of quantifying ZnO's electric force using EFM.

  11. Observing a fictitious stressful event: haematological changes, including circulating leukocyte activation.

    PubMed

    Mian, Rubina; Shelton-Rayner, Graham; Harkin, Brendan; Williams, Paul

    2003-03-01

    The aim of this study was to assess the effect of watching a psychological stressful event on the activation of leukocytes in healthy human volunteers. Blood samples were obtained from 32 healthy male and female subjects aged between 20 and 26 years before, during and after either watching an 83-minute horror film that none of the subjects had previously seen (The Texas Chainsaw Massacre, 1974) or by sitting quietly in a room (control group). Total differential cell counts, leukocyte activation as measured by the nitroblue tetrazolium (NBT) test, heart rate and blood pressure (BP) measurements were taken at defined time points. There were significant increases in peripheral circulating leukocytes, the number of activated circulating leukocytes, haemoglobin (Hb) concentration and haematocrit (Hct) in response to the stressor. These were accompanied by significant increases in heart rate, systolic and diastolic BP (P<0.05 from baseline). This is the first reported study on the effects of observing a psychologically stressful, albeit fictitious event on circulating leukocyte numbers and the state of leukocyte activation as determined by the nitrotetrazolium test.

  12. MRI relaxation in the presence of fictitious fields correlates with myelin content in normal rat brain.

    PubMed

    Hakkarainen, Hanne; Sierra, Alejandra; Mangia, Silvia; Garwood, Michael; Michaeli, Shalom; Gröhn, Olli; Liimatainen, Timo

    2016-01-01

    Brain myelin plays an important role in normal brain function. Demyelination is involved in many degenerative brain diseases, thus quantitative imaging of myelin has been under active investigation. In previous work, we demonstrated the capability of the method known as Relaxation Along a Fictitious Field (RAFF) in the rotating frame of rank n (RAFFn) to provide image contrast between white and gray matter in human and rat brains. Here, we provide evidence pointing to myelin being the major source of this contrast. RAFFn relaxation time constant (TRAFFn) was mapped in rat brain ex vivo. TRAFFn was quantified in 12 different brain areas. TRAFFn values were compared with multiple other MRI metrics (T1, T2 , continuous wave T1ρ, adiabatic T1ρ and T2ρ, magnetization transfer ratio), and with histologic measurements of cell density, myelin and iron content. Highest contrast between white and grey matter was obtained with TRAFFn in the rotating frames of ranks n = 4 and 5. TRAFFn values correlated strongly with myelin content, whereas no associations between TRAFFn and iron content or cell density were found. TRAFFn with n = 4 or 5 provides a high sensitivity for selective myelin mapping in the rat brain. © 2015 Wiley Periodicals, Inc.

  13. A Fictitious Domain Method for Resolving the Interaction of Blood Flow with Clot Growth

    NASA Astrophysics Data System (ADS)

    Mukherjee, Debanjan; Shadden, Shawn

    2016-11-01

    Thrombosis and thrombo-embolism cause a range of diseases including heart attack and stroke. Closer understanding of clot and blood flow mechanics provides valuable insights on the etiology, diagnosis, and treatment of thrombotic diseases. Such mechanics are complicated, however, by the discrete and multi-scale phenomena underlying thrombosis, and the complex interactions of unsteady, pulsatile hemodynamics with a clot of arbitrary shape and microstructure. We have developed a computational technique, based on a fictitious domain based finite element method, to study these interactions. The method can resolve arbitrary clot geometries, and dynamically couple fluid flow with static or growing clot boundaries. Macroscopic thrombus-hemodynamics interactions were investigated within idealized vessel geometries representative of the common carotid artery, with realistic unsteady flow profiles as inputs. The method was also employed successfully to resolve micro-scale interactions using a model driven by in-vivo morphology data. The results provide insights into the flow structures and hemodynamic loading around an arbitrarily grown clot at arterial length-scales, as well as flow and transport within the interstices of platelet aggregates composing the clot. The work was supported by AHA Award No: 16POST27500023.

  14. Exact solution of a quantum forced time-dependent harmonic oscillator

    NASA Technical Reports Server (NTRS)

    Yeon, Kyu Hwang; George, Thomas F.; Um, Chung IN

    1992-01-01

    The Schrodinger equation is used to exactly evaluate the propagator, wave function, energy expectation values, uncertainty values, and coherent state for a harmonic oscillator with a time dependent frequency and an external driving time dependent force. These quantities represent the solution of the classical equation of motion for the time dependent harmonic oscillator.

  15. Quantum optics with optomechanical systems in the linear and nonlinear regime: With applications in force sensing and environmental engineering

    NASA Astrophysics Data System (ADS)

    Xu, Xunnong

    Optomechanical system, a hybrid system where mechanical and optical degrees of freedom are mutually coupled, is a new platform for studying quantum optics. In a typical optomechanical setup, the cavity is driven by a large amplitude coherent sate of light to enhance the effective optomechanical coupling. This system can be linearized around its classical steady state, and many interesting effects arise from the linearized optomechanical interaction, such as the dynamical modification of the properties of the mechanical resonator and the modulation of the amplitude and phase of the light coming out the of cavity. When the single-photon optomechanical coupling is comparable to the optical and mechanical loss, we must also keep the nonlinear interactions in the hamiltonian, which make it possible to study optomechanically induced nonlinear phenomena such as photon-blockade, Kerr nonlinearity, etc. In this thesis, we study quantum optics with optomechanical systems both in the linear and nonlinear regime, with emphasis on its applications in force sensing and environmental engineering. We first propose a mirror-in-the-middle system and show that when driving near optomechanical instability, the optomechanical interaction will generate squeezed states of the output light. This system can be used to detect weak forces far below the standard quantum limit. Subsequently, we find that this particular driving scheme can also lead to enhanced optomechanical nonlinearity in a certain regime and by measuring the output field appropriately. We study the photon-blockade effect and discuss the conditions for maximum photon antibunching. We then focus on thermal noise reduction for mechanical resonators, by designing a system of two coupled resonators whose damping is primarily clamping loss. We show that optomechanical coupling to the clamping region enables dynamical control over the coupled mechanical resonator. This leads to the counterintuitive outcome: increasing optical

  16. Revealing energy level structure of individual quantum dots by tunneling rate measured by single-electron sensitive electrostatic force spectroscopy.

    PubMed

    Roy-Gobeil, Antoine; Miyahara, Yoichi; Grutter, Peter

    2015-04-08

    We present theoretical and experimental studies of the effect of the density of states of a quantum dot (QD) on the rate of single-electron tunneling that can be directly measured by electrostatic force microscopy (e-EFM) experiments. In e-EFM, the motion of a biased atomic force microscope cantilever tip modulates the charge state of a QD in the Coulomb blockade regime. The charge dynamics of the dot, which is detected through its back-action on the capacitavely coupled cantilever, depends on the tunneling rate of the QD to a back-electrode. The density of states of the QD can therefore be measured through its effect on the energy dependence of tunneling rate. We present experimental data on individual 5 nm colloidal gold nanoparticles that exhibit a near continuous density of state at 77 K. In contrast, our analysis of already published data on self-assembled InAs QDs at 4 K clearly reveals discrete degenerate energy levels.

  17. Search for a reliable nucleic acid force field using neutron inelastic scattering and quantum mechanical calculations: Bases, nucleosides and nucleotides

    SciTech Connect

    Leulliot, Nicolas; Ghomi, Mahmoud; Jobic, Herve

    1999-06-15

    Neutron inelastic scattering (NIS), IR and Raman spectra of the RNA constituents: bases, nucleosides and nucleotides have been analyzed. The complementary aspects of these different experimental techniques makes them especially powerful for assigning the vibrational modes of the molecules of interest. Geometry optimization and harmonic force field calculations of these molecules have been undertaken by quantum mechanical calculations at several theoretical levels: Hartree-Fock (HF), Moller-plesset second-order perturbation (MP2) and Density Functional Theory (DFT). In all cases, it has been shown that HF calculations lead to insufficient results for assigning accurately the intramolecular vibrational modes. In the case of the nucleic bases, these discrepancies could be satisfactorily removed by introducing the correlation effects at MP2 level. However, the application of the MP2 procedure to the large size molecules such as nucleosides and nucleotides is absolutely impossible, taking into account the prohibitive computational time needed. On the basis of our results, the calculations at DFT levels using B3LYP exchange and correlation functional appear to be a cost-effective alternative in obtaining a reliable force field for the whole set of nucleic acid constituents.

  18. Discussion on ‘Novel attractive force between ions in quantum plasmas—failure of simulations based on a density functional approach’

    NASA Astrophysics Data System (ADS)

    Shukla, P. K.; Eliasson, B.; Akbari-Moghanjoughi, M.

    2013-01-01

    In a paper on arXiv, Bonitz et al (2012 arXiv:1205.4922v1 [physics.plasm-ph]) (hereafter referred to as BPS) erroneously attributed the qualitative discrepancy between their density functional theory (DFT) simulation results with the analytical discovery of the Shukla-Eliasson (SE) attractive force which brings ions closer to the failure of the linearized quantum hydrodynamic theory. In this paper, we describe the underlying physics of the novel SE attractive force and its validity, as well as discuss some of the key features of the well-established quantum hydrodynamic theory and working mechanisms for DFT simulations, in addition to giving some critical notes on the falsified and misleading conclusions presented by BPS in their dubious paper. Furthermore, we also present a mass-density value for possible 4He metallic plasma lattice formation under the SE force.

  19. Hamiltonian flows with random-walk behaviour originating from zero-sum games and fictitious play

    NASA Astrophysics Data System (ADS)

    van Strien, Sebastian

    2011-06-01

    In this paper we introduce Hamiltonian dynamics, inspired by zero-sum games (best response and fictitious play dynamics). The Hamiltonian functions we consider are continuous and piecewise affine (and of a very simple form). It follows that the corresponding Hamiltonian vector fields are discontinuous and multi-valued. Differential equations with discontinuities along a hyperplane are often called 'Filippov systems', and there is a large literature on such systems, see for example (di Bernardo et al 2008 Theory and applications Piecewise-Smooth Dynamical Systems (Applied Mathematical Sciences vol 163) (London: Springer); Kunze 2000 Non-Smooth Dynamical Systems (Lecture Notes in Mathematics vol 1744) (Berlin: Springer); Leine and Nijmeijer 2004 Dynamics and Bifurcations of Non-smooth Mechanical Systems (Lecture Notes in Applied and Computational Mechanics vol 18) (Berlin: Springer)). The special feature of the systems we consider here is that they have discontinuities along a large number of intersecting hyperplanes. Nevertheless, somewhat surprisingly, the flow corresponding to such a vector field exists, is unique and continuous. We believe that these vector fields deserve attention, because it turns out that the resulting dynamics are rather different from those found in more classically defined Hamiltonian dynamics. The vector field is extremely simple: outside codimension-one hyperplanes it is piecewise constant and so the flow phit piecewise a translation (without stationary points). Even so, the dynamics can be rather rich and complicated as a detailed study of specific examples show (see for example theorems 7.1 and 7.2 and also (Ostrovski and van Strien 2011 Regular Chaotic Dynf. 16 129-54)). In the last two sections of the paper we give some applications to game theory, and finish with posing a version of the Palis conjecture in the context of the class of non-smooth systems studied in this paper. To Jacob Palis on his 70th birthday.

  20. A general intermolecular force field based on tight-binding quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

    2017-10-01

    A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

  1. Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation.

    PubMed

    Amovilli, Claudio; Floris, Franca Maria

    2015-05-28

    We present a general method to compute dispersion interaction energy that, starting from London's interpretation, is based on the measure of the electronic electric field fluctuations, evaluated on electronic sampled configurations generated by quantum Monte Carlo. A damped electric field was considered in order to avoid divergence in the variance. Dispersion atom-atom C6 van der Waals coefficients were computed by coupling electric field fluctuations with static dipole polarizabilities. The dipole polarizability was evaluated at the diffusion Monte Carlo level by studying the response of the system to a constant external electric field. We extended the method to the calculation of the dispersion contribution to the free energy of solvation in the framework of the polarizable continuum model. We performed test calculations on pairs of some atomic systems. We considered He in ground and low lying excited states and Ne in the ground state and obtained a good agreement with literature data. We also made calculations on He, Ne, and F(-) in water as the solvent. Resulting dispersion contribution to the free energy of solvation shows the reliability of the method illustrated here.

  2. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

    DOE PAGES

    Huang, Jing; Mei, Ye; König, Gerhard; ...

    2017-01-24

    Here in this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PADmore » energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other eleven solute molecules, while the PAD model has a much better performance with R2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. Lastly, this suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.« less

  3. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

    PubMed

    Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

    2017-02-14

    In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R(2) value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R(2) values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

  4. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.

    PubMed

    Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji

    2016-10-01

    In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed. © 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Quantum treatment of the time-dependent coupled oscillators under the action of a random force

    SciTech Connect

    Abdalla, M. Sebawe Nassar, M.M.

    2009-03-15

    In this communication we introduce the problem of time-dependent frequency converter under the action of external random force. We have assumed that the coupling parameter and the phase pump are explicitly time dependent. Using the equations of motion in the Heisenberg picture the dynamical operators are obtained, however, under a certain integrability condition. When the system is initially prepared in the even coherent states the squeezing phenomenon is discussed. The correlation function is also considered and it has been shown that the nonclassical properties are apparent and sensitive to any variation in the integrability parameter. Furthermore, the wave function in Schroedinger picture is calculated and used it to derive the wave function in the coherent states. The accurate definition of the creation and annihilation operators are also introduced and employed to diagonalize the Hamiltonian system.

  6. Quantum Transport.

    DTIC Science & Technology

    1994-08-15

    Notre Dame was concerned with a variety of quantum transport in mesoscopic structures. This research was funded by the Air Force Office of Scientific...Research under Grant No. AFOSR-91-0211. The major issues examined included quantum transport in high magnetic fields and modulated channels, Coulomb...lifetimes in quasi-1D structures, quantum transport experiments in metals, the mesoscopic photovoltaic effect, and new techniques for fabricating quantum structures in semiconductors.

  7. A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields

    PubMed Central

    Giese, Timothy J.; Chen, Haoyuan; Dissanayake, Thakshila; Giambaşu, George M.; Heldenbrand, Hugh; Huang, Ming; Kuechler, Erich R.; Lee, Tai-Sung; Panteva, Maria T.; Radak, Brian K.; York, Darrin M.

    2013-01-01

    We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially no break-even point with respect to the corresponding full electronic structure calculation. Furthermore, the new approach allows intermolecular forces to be properly balanced such that non-bonded interactions can be treated, in some cases, to much higher accuracy than the full calculation. The approach is illustrated using the second-order self-consistent charge density-functional tight-binding model (DFTB2). Using this model as a base Hamiltonian, the new mDC approach is applied to a series of water systems, where results show that geometries and interaction energies between water molecules are greatly improved relative to full DFTB2. In order to achieve substantial improvement in the accuracy of intermolecular binding energies and hydrogen bonded cluster geometries, it was necessary to extend the DFTB2 model to higher-order atom-centered multipoles for the second-order self-consistent intermolecular electrostatic term. Using generalized, linear-scaling electrostatic methods, timings demonstrate that the method is able to calculate a water system of 3000 atoms in less than half of a second, and systems of up to one million atoms in only a few minutes using a conventional desktop workstation. PMID:23814506

  8. A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.

    PubMed

    Giese, Timothy J; Chen, Haoyuan; Dissanayake, Thakshila; Giambaşu, George M; Heldenbrand, Hugh; Huang, Ming; Kuechler, Erich R; Lee, Tai-Sung; Panteva, Maria T; Radak, Brian K; York, Darrin M

    2013-03-12

    We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially no break-even point with respect to the corresponding full electronic structure calculation. Furthermore, the new approach allows intermolecular forces to be properly balanced such that non-bonded interactions can be treated, in some cases, to much higher accuracy than the full calculation. The approach is illustrated using the second-order self-consistent charge density-functional tight-binding model (DFTB2). Using this model as a base Hamiltonian, the new mDC approach is applied to a series of water systems, where results show that geometries and interaction energies between water molecules are greatly improved relative to full DFTB2. In order to achieve substantial improvement in the accuracy of intermolecular binding energies and hydrogen bonded cluster geometries, it was necessary to extend the DFTB2 model to higher-order atom-centered multipoles for the second-order self-consistent intermolecular electrostatic term. Using generalized, linear-scaling electrostatic methods, timings demonstrate that the method is able to calculate a water system of 3000 atoms in less than half of a second, and systems of up to one million atoms in only a few minutes using a conventional desktop workstation.

  9. Quantum-classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals.

    PubMed

    Race, C P; Mason, D R; Foo, M H F; Foulkes, W M C; Horsfield, A P; Sutton, A P

    2013-03-27

    By simulating the passage of heavy ions along open channels in a model crystalline metal using semi-classical Ehrenfest dynamics we directly investigate the nature of non-adiabatic electronic effects. Our time-dependent tight-binding approach incorporates both an explicit quantum mechanical electronic system and an explicit representation of a set of classical ions. The coupled evolution of the ions and electrons allows us to explore phenomena that lie beyond the approximations made in classical molecular dynamics simulations and in theories of electronic stopping. We report a velocity-dependent charge-localization phenomenon not predicted by previous theoretical treatments of channelling. This charge localization can be attributed to the excitation of electrons into defect states highly localized on the channelling ion. These modes of excitation only become active when the frequency at which the channelling ion moves from interstitial point to equivalent interstitial point matches the frequency corresponding to excitations from the Fermi level into the localized states. Examining the stopping force exerted on the channelling ion by the electronic system, we find broad agreement with theories of slow ion stopping (a stopping force proportional to velocity) for a low velocity channelling ion (up to about 0.5 nm fs(-1) from our calculations), and a reduction in stopping power attributable to the charge localization effect at higher velocities. By exploiting the simplicity of our electronic structure model we are able to illuminate the physics behind the excitation processes that we observe and present an intuitive picture of electronic stopping from a real-space, chemical perspective.

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

    NASA Astrophysics Data System (ADS)

    Williams, Robert W.; Schlücker, 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.

  11. Potential interstellar noble gas molecules: ArOH+ and NeOH+ rovibrational analysis from quantum chemical quartic force fields

    NASA Astrophysics Data System (ADS)

    Theis, Riley A.; Fortenberry, Ryan C.

    2016-03-01

    The discovery of ArH+ in the interstellar medium has shown that noble gas chemistry may be of more chemical significance than previously believed. The present work extends the known chemistry of small noble gas molecules to NeOH+ and ArOH+. Besides their respective neonium and argonium diatomic cation cousins, these hydroxyl cation molecules are the most stable small noble gas molecules analyzed of late. ArOH+ is once again more stable than the neon cation, but both are well-behaved enough for a complete quartic force field analysis of their rovibrational properties. The Ar-O bond in ArOH+ , for instance, is roughly three-quarters of the strength of the Ar-H bond in ArH+ highlighting the rigidity of this system. The rotational constants, geometries, and vibrational frequencies for both molecules and their various isotopologues are computed from ab initio quantum chemical theory at high-level, and it is shown that these cations may form in regions where peroxy or weakly-bound alcohols may be present. The resulting data should be of significant assistance for the laboratory or observational analysis of these potential interstellar molecules.

  12. Bias-dependent conductive characteristics of individual GeSi quantum dots studied by conductive atomic force microscopy.

    PubMed

    Wu, R; Zhang, S L; Lin, J H; Jiang, Z M; Yang, X J

    2011-03-04

    The bias-dependent electrical characteristics of individual self-assembled GeSi quantum dots (QDs) are investigated by conductive atomic force microscopy. The results reveal that the conductive characteristics of QDs are strongly influenced by the applied bias. At low (-0.5 to - 2.0 V) and high (-2.5 to - 4.0 V) biases, the current distributions of individual GeSi QDs exhibit ring-like and disc-like characteristics respectively. The current of the QD's central part increases more quickly than that of the other parts as the bias magnitude increases. Histograms of the magnitude of the current on a number of QDs exhibit the same single-peak feature at low biases, and double- or three-peak features at high biases, where additional peaks appear at large-current locations. On the other hand, histograms of the magnitude of the current on the wetting layers exhibit the same single-peak feature for all biases. This indicates the conductive mechanism is significantly different for QDs and wetting layers. While the small-current peak of QDs can be attributed to the Fowler-Nordheim tunneling model at low biases and the Schottky emission model at high biases respectively, the large-current peak(s) may be attributed to the discrete energy levels of QDs. The results suggest the conductive mechanisms of GeSi QDs can be regulated by the applied bias.

  13. Lorentz-like force emerging from kinematic interactions between electrons and nuclei in molecules: A quantum mechanical origin of symmetry breaking that can trigger molecular chirality

    NASA Astrophysics Data System (ADS)

    Takatsuka, Kazuo

    2017-02-01

    The Longuet-Higgins (Berry) phase arising from nonadiabatic dynamics and the Aharonov-Bohm phase associated with the dynamics of a charged particle in the electromagnetic vector potential are well known to be individually a manifestation of a class of the so-called geometrical phase. We herein discuss another similarity between the force working on a charged particle moving in a magnetic field, the Lorentz force, and a force working on nuclei while passing across a region where they have a strong quantum mechanical kinematic (nonadiabatic) coupling with electrons in a molecule. This kinematic force is indeed akin to the Lorentz force in that its magnitude is proportional to the velocity of the relevant nuclei and works in the direction perpendicular to its translational motion. Therefore this Lorentz-like nonadiabatic force is realized only in space of more or equal to three dimensions, thereby highlighting a truly multi-dimensional effect of nonadiabatic interaction. We investigate its physical significance qualitatively in the context of breaking of molecular spatial symmetry, which is not seen otherwise without this force. This particular symmetry breaking is demonstrated in application to a coplanar collision between a planar molecule and an atom sharing the same plane. We show that the atom is guided by this force to the direction out from the plane, resulting in a configuration that distinguishes one side of the mirror plane from the other. This can serve as a trigger for the dynamics towards molecular chirality.

  14. A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO2X2 (X=F, Cl, Br).

    PubMed

    Fernández, L E; Verón, M G; Varetti, E L

    2004-01-01

    Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions.

  15. A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO 2X 2 (X=F, Cl, Br)

    NASA Astrophysics Data System (ADS)

    Fernández, L. E.; Verón, M. G.; Varetti, E. L.

    2004-01-01

    Force fields and vibrational wavenumbers were calculated for the molecules SO 2X 2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO 2F 2 and SO 2Cl 2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO 2Cl 2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO 2Br 2. A comparison is made with results published for the VO 2X 2- anions.

  16. Remote sensing of high temperature H2O CO2 CO mixture with a correlated k-distribution fictitious gas method and the single-mixture gas assumption

    NASA Astrophysics Data System (ADS)

    Caliot, C.; Le Maoult, Y.; El Hafi, M.; Flamant, G.

    2006-11-01

    Infrared spectra of high temperature H2O CO2 CO mixtures are calculated using narrow band models in order to simulate hot jet signature at long distance. The correlated k-distribution with fictitious gas (CKFG) approach generally gives accurate data in such situations (especially for long atmospheric paths) but results in long computation time in cases involving mixtures of gases. This time may be reduced if the mixture is treated as a single gas (single-mixture gas assumption, SMG). Thus the lines of the single-mixture gas are assigned to the fictitious gases. In this study, the accuracy of two narrow band models is evaluated. The first narrow band model considers one single-mixture gas and no fictitious gas (CK-SMG) whereas the second model accounts for one single-mixture gas and three fictitious gases (CKFG-SMG). Both narrow band models are compared with reference spectra calculated with a line-by-line (LBL) approach. As expected, the narrow band accuracy is improved by the fictitious gas (FG) assumption particularly when long atmospheric paths are involved. Concerning the SMG assumption, it may lead to an underestimation of about 10% depending on the variation of the gas mixture composition ratio. Nevertheless, in most of realistic situations the SMG assumption results in negligible errors and may be used for remote sensing of plume signature.

  17. CAS22 - FORTRAN program for fast design and analysis of shock-free airfoil cascades using fictitious-gas concept

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.; Sobieczky, H.

    1982-01-01

    A user-oriented computer program, CAS22, was developed that is applicable to aerodynamic analysis and transonic shock-free redesign of existing two-dimensional cascades of airfoils. This FORTRAN program can be used: (1) as an analysis code for full-potential, transonic, shocked or shock-free cascade flows; (2) as a design code for shock-free cascades that uses Sobieczky's fictitious-gas concept; and (3) as a shock-free design code followed automatically by the analysis in order to confirm that the newly obtained cascade shape provides for an entirely shock-free transonic flow field. A four-level boundary-conforming grid of an O type is generated. The shock-free design is performed by implementing Sobieczky's fictitious-gas concept of elliptic continuation from subsonic into supersonic flow domains. Recomputation inside each supersonic zone is performed by the method of characteristics in the rheograph plane by using isentropic gas relations. Besides converting existing cascade shapes with multiple shocked supersonic regions into shock-free cascades, CAS22 can also unchoke previously choked cascades and make them shock free.

  18. Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.

    PubMed

    Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo

    2015-11-10

    A multilevel approach is presented to assess the ability of several popular dispersion corrected density functionals (M06-2X, CAM-B3LYP-D3, BLYP-D3, and B3LYP-D3) to reliably describe two-body interaction potential energy surfaces (IPESs). To this end, the automated Picky procedure ( Cacelli et al. J. Comput. Chem. 2012 , 33 , 1055 ) was exploited, which consists in parametrizing specific intermolecular force fields through an iterative approach, based on the comparison with quantum mechanical data. For each of the tested functionals, the resulting force field was employed in classical Monte Carlo and Molecular Dynamics simulations, performed on systems of up to 1000 molecules in ambient conditions, to calculate a number of condensed phase properties. The comparison of the resulting structural and dynamic properties with experimental data allows us to assess the quality of each IPES and, consequently, even the quality of the DFT functionals. The methodology is tested on the benzene dimer, commonly used as a benchmark molecule, a prototype of aromatic interactions. The best results were obtained with the CAM-B3LYP-D3 functional. Besides assessing the reliability of DFT functionals in describing aromatic IPESs, this work provides a further step toward a robust protocol for the derivation of sound force field parameters from quantum mechanical data. This method can be relevant in all those cases where standard force fields fail in giving accurate predictions.

  19. Random walk to describe diffusion phenomena in three-dimensional discontinuous media: Step-balance and fictitious-velocity corrections

    NASA Astrophysics Data System (ADS)

    Maruyama, Yutaka

    2017-09-01

    In this paper, we show that diffusion phenomena in three-dimensional discontinuous media can be described as a random walk by two simple interface-correction methods, namely step-balance and fictitious-velocity corrections, which are completely different in a physical picture but equivalent in that the continuity of the random walk at interfaces is considered. In both corrections, asymmetric interface permeability of a random walker, which comes from ensuring the continuity, causes apparent confinement of the walker in higher-diffusivity layers for benchmark tests on heat diffusion in two-phase multilayered systems. Effective thermal conductivities (walker diffusivities) computed from the trajectories are in excellent agreement with the series and parallel conduction formulas, indicating the equivalence of the two corrections and the importance of ensuring the continuity of a random walk at interfaces.

  20. Quantum Spring

    NASA Astrophysics Data System (ADS)

    Feng, Chao-Jun; Li, Xin-Zhou

    In this paper, we will give a short review on quantum spring, which is a Casimir effect from the helix boundary condition that proposed in our earlier works. The Casimir force parallel to the axis of the helix behaves very much like the force on a spring that obeys the Hooke's law when the ratio r of the pitch to the circumference of the helix is small, but in this case, the force comes from a quantum effect, so we would like to call it quantum spring. On the other hand, the force perpendicular to the axis decreases monotonously with the increasing of the ratio r. Both forces are attractive and their behaviors are the same in two and three dimensions.

  1. Fictitious domain decomposition methods for a class of partially axisymmetric problems: Application to the scattering of acoustic waves

    NASA Astrophysics Data System (ADS)

    Hetmaniuk, Ulrich Ladislas

    Fast solvers are often designed for problems posed on simple domains. Unfortunately, engineering applications deal with arbitrary domains. To allow the use of fast solvers, fictitious domain methods have been developed. They usually define an auxiliary problem on a rectangle or a parallelepiped. In aerospace and military applications, many scatterers are composed of one major axisymmetric component and a few features. Therefore, the aim of this thesis is to define, for the scattering of acoustic waves, fictitious domain methods which exploit such local axisymmetry. The original exterior problem is first approximated by introducing an absorbing boundary condition on an artificial boundary. A family of absorbing conditions is reviewed. For some simple scatterers, numerical experiments on the position of the artificial boundary reveal that the error induced by the absorbing condition is bounded, as the wave number increases, when the artificial boundary is fixed. Then, for a class of partially axisymmetric scatterers, the truncated computational domain is embedded into an axisymmetric domain. Helmholtz problems are formulated inside this axisymmetric domain and inside each feature. Lagrange multipliers are introduced at the interfaces between the features and the axisymmetric domain to enforce a set of carefully constructed constraints. This formulation is analyzed at the continuous level and is shown to be equivalent to the original one. For the Helmholtz equation defined over the axisymmetric domain, the solution is approximated by truncated Fourier series and finite elements. Properties of this discretization method for the Helmholtz equation are also analyzed on a two-dimensional model problem. Numerical experiments are performed to illustrate the analytical results. For the auxiliary problem inside each feature, classical finite elements are used to approximate the solution. The constraints are enforced pointwise. The resulting algebraic system is solved either

  2. Study of spin-polarized plasma driven by spin force in a two-dimensional quantum electron gas

    NASA Astrophysics Data System (ADS)

    Zhang, Ya; Zhai, Feng; Yi, Lin

    2016-12-01

    We examine the collective spin-polarized density motion in an unmagnetized plasma under a high frequency electromagnetic (EM) wave modulation. Spin effect in a quantum plasma is considered for the first time at a finite temperature near the Fermi temperature with considering collisional damping. A nonlinear two-fluid spin quantum magnetohydrodynamic model is used and solved self-consistently. The nonlinear effect and the reducing g-factor enhance the spin-polarization, while the collisional damping decreases the spin polarization. Strong spin-polarization is derived and the contribution of the spin-polarized current to the EM wave is much larger than that of the classical current.

  3. Collaborative effects in polymer translocation and the appearance of fictitious free-energy barriers

    NASA Astrophysics Data System (ADS)

    Foster, D. P.; Piguet, F.

    2014-03-01

    The translocation time of a polymer through a pore under the influence of an external field depends on a number of parameters, the most important of which are the field strength, the interaction with the pore, and the confinement entropy. Experimentally, the translocation is dominated either by the driving force (electrophoretic regime) or by the entropy of confinement or pore interaction (barrier dominated regime). In this Rapid Communication we study a simple model for polymer translocation, loosely based on the asymmetric exclusion process, which shows that it is possible to have what experimentally would be interpreted as barrier dominated, even where there is no barrier to translocation. This effective barrier is interpreted as being due to collaborative effects between the monomers forming the polymer chain.

  4. Selective nanomanipulation of fluorescent polystyrene nano-beads and single quantum dots at gold nanostructures based on the AC-dielectrophoretic force

    NASA Astrophysics Data System (ADS)

    Kim, Jinsik; Hwang, Kyo Seon; Lee, Sangyoup; Park, Jung Ho; Shin, Hyun-Joon

    2015-11-01

    We introduced the selective manipulation of polystyrene (PS) nano-beads and single quantum dots (QDs) at a gold nanostructure by using the AC-dielectrophoretic (DEP) force. Manipulation in three degrees of freedom (end-facet, side, and position-selective manipulation) was accomplished in gold nanostructures between microelectrodes. A 10 μm gap between the microelectrodes, which has a 100 nm-wide nanowire and 200 nm-wide vortex nanostructures at the inside of the gap, was fabricated, and nanostructures were not connected with the electrodes. We also performed theoretical calculations to verify the selective manipulation through the floating AC-DEP force. A sufficiently high gradient of the square of the electric field (∇|E|2, ~1019 V2 m-3) was accomplished and controlled for achieving a strong attaching force of nanoparticles using the gap between microelectrodes and nanostructures as well as the rotation of structures. Fluorescent PS nano-beads and QDs were attached at the designed end facet, side, and position of nanostructures with high selectivity. A single QD attachment was also realized at gold nanostructures, and the attached QDs were verified as single using optical ``blinking'' measurements.We introduced the selective manipulation of polystyrene (PS) nano-beads and single quantum dots (QDs) at a gold nanostructure by using the AC-dielectrophoretic (DEP) force. Manipulation in three degrees of freedom (end-facet, side, and position-selective manipulation) was accomplished in gold nanostructures between microelectrodes. A 10 μm gap between the microelectrodes, which has a 100 nm-wide nanowire and 200 nm-wide vortex nanostructures at the inside of the gap, was fabricated, and nanostructures were not connected with the electrodes. We also performed theoretical calculations to verify the selective manipulation through the floating AC-DEP force. A sufficiently high gradient of the square of the electric field (∇|E|2, ~1019 V2 m-3) was accomplished and

  5. Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

    PubMed

    Barone, Vincenzo; Cacelli, Ivo; De Mitri, Nicola; Licari, Daniele; Monti, Susanna; Prampolini, Giacomo

    2013-03-21

    The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force field electrostatic terms. A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules. The parameterization protocol is also applied to two other larger molecules, namely nicotine and a coumarin based dye. In the former case, the parameterized force field is employed in molecular dynamics simulations of solvated nicotine, and the solute conformational distribution at room temperature is discussed. Force fields parameterized with Joyce2.0, for both the dye's ground and first excited electronic states, are validated through the calculation of absorption and emission vertical energies with molecular mechanics optimized structures. Finally, the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.

  6. Selective nanomanipulation of fluorescent polystyrene nano-beads and single quantum dots at gold nanostructures based on the AC-dielectrophoretic force.

    PubMed

    Kim, Jinsik; Hwang, Kyo Seon; Lee, Sangyoup; Park, Jung Ho; Shin, Hyun-Joon

    2015-12-21

    We introduced the selective manipulation of polystyrene (PS) nano-beads and single quantum dots (QDs) at a gold nanostructure by using the AC-dielectrophoretic (DEP) force. Manipulation in three degrees of freedom (end-facet, side, and position-selective manipulation) was accomplished in gold nanostructures between microelectrodes. A 10 μm gap between the microelectrodes, which has a 100 nm-wide nanowire and 200 nm-wide vortex nanostructures at the inside of the gap, was fabricated, and nanostructures were not connected with the electrodes. We also performed theoretical calculations to verify the selective manipulation through the floating AC-DEP force. A sufficiently high gradient of the square of the electric field (∇|E|(2), ∼10(19) V(2) m(-3)) was accomplished and controlled for achieving a strong attaching force of nanoparticles using the gap between microelectrodes and nanostructures as well as the rotation of structures. Fluorescent PS nano-beads and QDs were attached at the designed end facet, side, and position of nanostructures with high selectivity. A single QD attachment was also realized at gold nanostructures, and the attached QDs were verified as single using optical "blinking" measurements.

  7. Lysophosphatidyl Choline Induced Demyelination in Rat Probed by Relaxation along a Fictitious Field in High Rank Rotating Frame.

    PubMed

    Lehto, Lauri J; Albors, Aloma A; Sierra, Alejandra; Tolppanen, Laura; Eberly, Lynn E; Mangia, Silvia; Nurmi, Antti; Michaeli, Shalom; Gröhn, Olli

    2017-01-01

    In this work a new MRI modality entitled Relaxation Along a Fictitious Field in the rotating frame of rank 4 (RAFF4) was evaluated in its ability to detect lower myelin content in lysophosphatidyl choline (LPC)-induced demyelinating lesions. The lesions were induced in two areas of the rat brain with either uniform or complex fiber orientations, i.e., in the corpus callosum (cc) and dorsal tegmental tract (dtg), respectively. RAFF4 showed excellent ability to detect demyelinated lesions and good correlation with myelin content in both brain areas. In comparison, diffusion tensor imaging metrices, fractional anisotropy, mean diffusivity and axonal and radial diffusivity, and magnetization transfer (MT) metrices, longitudinal relaxation during off-resonance irradiation and MT ratio, either failed to detect demyelination in dtg or showed lower correlation with myelin density quantified from gold chloride stained histological sections. Good specifity of RAFF4 to myelin was confirmed by its low correlation with cell density assesed from Nissl stained sections as well as its lack of sensitivity to pH changes in the physiological range as tested in heat denaturated bovine serum albumin phantoms. The excellent ability of RAFF4 to detect myelin content and its insensitivity to fiber orientation distribution, gliosis and pH, together with low specific absorption rate, demonstrates the promise of rotating frame of rank n (RAFFn) as a valuable MRI technique for non-invasive imaging of demyelinating lesions.

  8. A novel CFS-PML boundary condition for transient electromagnetic simulation using a fictitious wave domain method

    NASA Astrophysics Data System (ADS)

    Hu, Yanpu; Egbert, Gary; Ji, Yanju; Fang, Guangyou

    2017-01-01

    In this study, we apply fictitious wave domain (FWD) methods, based on the correspondence principle for the wave and diffusion fields, to finite difference (FD) modeling of transient electromagnetic (TEM) diffusion problems for geophysical applications. A novel complex frequency shifted perfectly matched layer (PML) boundary condition is adapted to the FWD to truncate the computational domain, with the maximum electromagnetic wave propagation velocity in the FWD used to set the absorbing parameters for the boundary layers. Using domains of varying spatial extent we demonstrate that these boundary conditions offer significant improvements over simpler PML approaches, which can result in spurious reflections and large errors in the FWD solutions, especially for low frequencies and late times. In our development, resistive air layers are directly included in the FWD, allowing simulation of TEM responses in the presence of topography, as is commonly encountered in geophysical applications. We compare responses obtained by our new FD-FWD approach and with the spectral Lanczos decomposition method on 3-D resistivity models of varying complexity. The comparisons demonstrate that our absorbing boundary condition in FWD for the TEM diffusion problems works well even in complex high-contrast conductivity models.

  9. A direct investigation of photocharge transfer across monomolecular layer between C{sub 60} and CdS quantum dots by photoassisted conductive atomic force microscopy

    SciTech Connect

    Jiang, Xiaohong; Liu, He; Zhang, Xingtang; Cheng, Gang; Wang, Shujie; Du, Zuliang

    2016-04-15

    The composite assembly of C{sub 60} and CdS Quantum Dots (QDs) on ITO substrate was prepared by Langmuir-Blodgett (LB) technique using arachic acid (AA), stearic acid (SA) and octadecanyl amine (OA) as additives. Photoassisted conductive atomic force microscopy was used to make point contact current-voltage (I-V) measurements on both the CdS QDs and the composite assembly of C{sub 60}/CdS. The result make it clear that the CdS, C{sub 60}/CdS assemblies deposited on ITO substrate showed linear characteristics and the current increased largely under illumination comparing with that in the dark. The coherent, nonresonant tunneling mechanism was used to explain the current occurrence. It is considered that the photoinduced carriers CdS QDs tunneled through alkyl chains increased the current rapidly.

  10. Genetic algorithms coupled with quantum mechanics for refinement of force fields for RNA simulation: a case study of glycosidic torsions in the canonical ribonucleosides.

    PubMed

    Kato, Rodrigo B; Silva, Frederico T; Pappa, Gisele L; Belchior, Jadson C

    2015-01-28

    We report the use of genetic algorithms (GA) as a method to refine force field parameters in order to determine RNA energy. Quantum-mechanical (QM) calculations are carried out for the isolated canonical ribonucleosides (adenosine, guanosine, cytidine and uridine) that are taken as reference data. In this particular study, the dihedral and electrostatic energies are reparametrized in order to test the proposed approach, i.e., GA coupled with QM calculations. Overall, RMSE comparison with recent published results for ribonucleosides energies shows an improvement, on average, of 50%. Finally, the new reparametrized potential energy function is used to determine the spatial structure of RNA (PDB code ) that was not taken into account in the parametrization process. This structure was improved about 82% comparable with previously published results.

  11. Time-Delayed Quantum Feedback Control.

    PubMed

    Grimsmo, Arne L

    2015-08-07

    A theory of time-delayed coherent quantum feedback is developed. More specifically, we consider a quantum system coupled to a bosonic reservoir creating a unidirectional feedback loop. It is shown that the dynamics can be mapped onto a fictitious series of cascaded quantum systems, where the system is driven by past versions of itself. The derivation of this model relies on a tensor network representation of the system-reservoir time propagator. For concreteness, this general theory is applied to a driven two-level atom scattering into a coherent feedback loop. We demonstrate how delay effects can qualitatively change the dynamics of the atom and how quantum control can be implemented in the presence of time delays.

  12. Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

    PubMed

    Yesylevskyy, S; Cardey, Bruno; Kraszewski, S; Foley, Sarah; Enescu, Mironel; da Silva, Antônio M; Dos Santos, Hélio F; Ramseyer, Christophe

    2015-10-01

    Parameterization of molecular complexes containing a metallic compound, such as cisplatin, is challenging due to the unconventional coordination nature of the bonds which involve platinum atoms. In this work, we develop a new methodology of parameterization for such compounds based on quantum dynamics (QD) calculations. We show that the coordination bonds and angles are more flexible than in normal covalent compounds. The influence of explicit solvent is also shown to be crucial to determine the flexibility of cisplatin in quantum dynamics simulations. Two empirical topologies of cisplatin were produced by fitting its atomic fluctuations against QD in vacuum and QD with explicit first solvation shell of water molecules respectively. A third topology built in a standard way from the static optimized structure was used for comparison. The later one leads to an excessively rigid molecule and exhibits much smaller fluctuations of the bonds and angles than QD reveals. It is shown that accounting for the high flexibility of cisplatin molecule is needed for adequate description of its first hydration shell. MD simulations with flexible QD-based topology also reveal a significant decrease of the barrier of passive diffusion of cisplatin accross the model lipid bilayer. These results confirm that flexibility of organometallic compounds is an important feature to be considered in classical molecular dynamics topologies. Proposed methodology based on QD simulations provides a systematic way of building such topologies.

  13. Efficient calculation of full waveform time domain inversion for electromagnetic problem using fictitious wave domain method and cascade decimation decomposition

    NASA Astrophysics Data System (ADS)

    Imamura, N.; Schultz, A.

    2016-12-01

    Recently, a full waveform time domain inverse solution has been developed for the magnetotelluric (MT) and controlled-source electromagnetic (CSEM) methods. The ultimate goal of this approach is to obtain a computationally tractable direct waveform joint inversion to solve simultaneously for source fields and earth conductivity structure in three and four dimensions. This is desirable on several grounds, including the improved spatial resolving power expected from use of a multitude of source illuminations, the ability to operate in areas of high levels of source signal spatial complexity, and non-stationarity. This goal would not be obtainable if one were to adopt the pure time domain solution for the inverse problem. This is particularly true for the case of MT surveys, since an enormous number of degrees of freedom are required to represent the observed MT waveforms across a large frequency bandwidth. This means that for the forward simulation, the smallest time steps should be finer than that required to represent the highest frequency, while the number of time steps should also cover the lowest frequency. This leads to a sensitivity matrix that is computationally burdensome to solve a model update. We have implemented a code that addresses this situation through the use of cascade decimation decomposition to reduce the size of the sensitivity matrix substantially, through quasi-equivalent time domain decomposition. We also use a fictitious wave domain method to speed up computation time of the forward simulation in the time domain. By combining these refinements, we have developed a full waveform joint source field/earth conductivity inverse modeling method. We found that cascade decimation speeds computations of the sensitivity matrices dramatically, keeping the solution close to that of the undecimated case. For example, for a model discretized into 2.6x105 cells, we obtain model updates in less than 1 hour on a 4U rack-mounted workgroup Linux server, which

  14. Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN- reaction in aqueous solution.

    PubMed

    Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

    2014-10-07

    The bimolecular nucleophilic substitution (SN2) reaction of CH3Br and CN(-) in aqueous solution was investigated using a multilayered-representation quantum mechanical and molecular mechanics methodology. The reactant complex, transition state, and product complex are identified and characterized in aqueous solution. The potentials of mean force are computed at both DFT and CCSD(T) levels of theory for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 19.1 kcal mol(-1) which agrees very well with the experimental value of 20.7 kcal mol(-1), while the DFT/MM level of theory underestimated the barrier height at 16.5 kcal mol(-1). The results show that the aqueous environment has a significant contribution to the potential of mean force. Both the solvation effect and the polarization effect increase the activation barrier height by ∼14.5 kcal mol(-1) and the solvation effect plays a major role by providing about 70% of the contribution.

  15. Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

    PubMed Central

    2011-01-01

    We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations. They also improve the description of the syn region and the syn–anti balance as well as enhance MD simulations of various RNA structures. Although χOL can be combined with both ff99 and ff99bsc0, we recommend the latter. We do not recommend using χOL for B-DNA because it does not improve upon ff99bsc0 for canonical structures. However, it might be useful in simulations of DNA molecules containing syn nucleotides. Our parametrization is based on high-level QM calculations and differs from conventional parametrization approaches in that it incorporates some previously neglected solvation-related effects (which appear to be essential for obtaining correct anti/high-anti balance). Our χOL force field is compared with several previous glycosidic torsion parametrizations. PMID:21921995

  16. Quantum Monte Carlo simulation of a particular class of non-stoquastic Hamiltonians in quantum annealing

    NASA Astrophysics Data System (ADS)

    Ohzeki, Masayuki

    2017-01-01

    Quantum annealing is a generic solver of the optimization problem that uses fictitious quantum fluctuation. Its simulation in classical computing is often performed using the quantum Monte Carlo simulation via the Suzuki-Trotter decomposition. However, the negative sign problem sometimes emerges in the simulation of quantum annealing with an elaborate driver Hamiltonian, since it belongs to a class of non-stoquastic Hamiltonians. In the present study, we propose an alternative way to avoid the negative sign problem involved in a particular class of the non-stoquastic Hamiltonians. To check the validity of the method, we demonstrate our method by applying it to a simple problem that includes the anti-ferromagnetic XX interaction, which is a typical instance of the non-stoquastic Hamiltonians.

  17. Quantum Monte Carlo simulation of a particular class of non-stoquastic Hamiltonians in quantum annealing.

    PubMed

    Ohzeki, Masayuki

    2017-01-23

    Quantum annealing is a generic solver of the optimization problem that uses fictitious quantum fluctuation. Its simulation in classical computing is often performed using the quantum Monte Carlo simulation via the Suzuki-Trotter decomposition. However, the negative sign problem sometimes emerges in the simulation of quantum annealing with an elaborate driver Hamiltonian, since it belongs to a class of non-stoquastic Hamiltonians. In the present study, we propose an alternative way to avoid the negative sign problem involved in a particular class of the non-stoquastic Hamiltonians. To check the validity of the method, we demonstrate our method by applying it to a simple problem that includes the anti-ferromagnetic XX interaction, which is a typical instance of the non-stoquastic Hamiltonians.

  18. Quantum Monte Carlo simulation of a particular class of non-stoquastic Hamiltonians in quantum annealing

    PubMed Central

    Ohzeki, Masayuki

    2017-01-01

    Quantum annealing is a generic solver of the optimization problem that uses fictitious quantum fluctuation. Its simulation in classical computing is often performed using the quantum Monte Carlo simulation via the Suzuki–Trotter decomposition. However, the negative sign problem sometimes emerges in the simulation of quantum annealing with an elaborate driver Hamiltonian, since it belongs to a class of non-stoquastic Hamiltonians. In the present study, we propose an alternative way to avoid the negative sign problem involved in a particular class of the non-stoquastic Hamiltonians. To check the validity of the method, we demonstrate our method by applying it to a simple problem that includes the anti-ferromagnetic XX interaction, which is a typical instance of the non-stoquastic Hamiltonians. PMID:28112244

  19. Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

    NASA Astrophysics Data System (ADS)

    Cisneros, G. A.; Tholander, S. Na-Im; Parisel, O.; Darden, T. A.; Elking, D.; Perera, L.; Piquemal, J.-P.

    We present a simple damping scheme for point-charge electrostatics that could be used directly in classical force fields. The approach acts at the charge (or monopole) level only and allows the inclusion of short-range electrostatic penetration effects at a very low cost. Results are compared with density functional theory Coulomb intermolecular interaction energies and with several other methods such as distributed multipoles, damped distributed multipoles, and transferable Hermite-Gaussian densities. Realistic trends in the interactions are observed for atom-centered Mertz-Kollman corrected point-charge distributions. The approach allows increasing the selectivity of parameters in the case of metal complexes. In addition, two QM/MM calculations are presented where the damping function is employed to include the MM atoms located at the QM/MM boundary. The first calculation corresponds to the gas-phase proton transfer of aspartic acid through water and the second is the first step of the reaction catalyzed by the 4-oxalocrotonate tautomerase (4OT) enzyme. First, improved agreement is observed when using the damping approach compared with the conventional excluded charge method or when including all charges in the calculation. Second, in the case of 4OT, the damped charge approach is in agreement with previous calculations, whereas including all charges gives a significantly higher energy barrier. In both cases, no reparameterization of the van der Waals part of the force field was performed.

  20. Giant lattice expansion by quantum stress and universal atomic forces in semiconductors under instant ultrafast laser excitation.

    PubMed

    Chen, Nian-Ke; Han, Dong; Li, Xian-Bin; Liu, Feng; Bang, Junhyeok; Wang, Xue-Peng; Chen, Qi-Dai; Wang, Hai-Yu; Zhang, Shengbai; Sun, Hong-Bo

    2017-09-01

    Femtosecond lasers (fs) can cause a disparity between electronic and lattice temperatures in the very short period after irradiation. In this relatively cool lattice regime, the material properties can differ drastically from those under thermal equilibrium. In particular, first-principles calculations reveal two general mechanical effects on semiconductors. Firstly, the excitation can induce a negative pressure on the lattice, causing a >10% expansion, even for superhard diamond. Secondly, it induces inhomogeneous local forces on the atoms, for both perfect and distorted lattices. In the case of phase-change-memory for Ge2Sb2Te5 and GeTe alloys, such random forces cause a simultaneous phase transition from crystalline to amorphous, which enables faster data writing. These excitation effects are further supported by the time-dependent density functional theory. This work could be an important step in advancing fs laser techniques for the atomic-level control of structures, rather than relying on traditional melting or ablation approaches which often apply to much larger and non-atomic scales.

  1. Langevin description of nonequilibrium quantum fields

    NASA Astrophysics Data System (ADS)

    Gautier, F.; Serreau, J.

    2012-12-01

    We consider the nonequilibrium dynamics of a real quantum scalar field. We show the formal equivalence of the exact evolution equations for the statistical and spectral two-point functions with a fictitious Langevin process and examine the conditions under which a local Markovian dynamics is a valid approximation. In quantum field theory, the memory kernel and the noise correlator typically exhibit long time power laws and are thus highly nonlocal, thereby questioning the possibility of a local description. We show that despite this fact, there is a finite time range during which a local description is accurate. This requires the theory to be (effectively) weakly coupled. We illustrate the use of such a local description for studies of decoherence and entropy production in quantum field theory.

  2. High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations

    PubMed Central

    Kim, Hyungjun; Su, Julius T.; Goddard, William A.

    2011-01-01

    We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from molecules to atoms to plasma, as well as the electron dynamics of the Auger decay in diamondoids following core electron ionization. Here we apply eFF to the shock thermodynamics of lithium metal, where we find two distinct consecutive phase changes that manifest themselves as a kink in the shock Hugoniot, previously observed experimentally, but not explained. Analyzing the atomic distribution functions, we establish that the first phase transition corresponds to (i) an fcc-to-cI16 phase transition that was observed previously in diamond anvil cell experiments at low temperature and (ii) a second phase transition that corresponds to the formation of a new amorphous phase (amor) of lithium that is distinct from normal molten lithium. The amorphous phase has enhanced valence electron-nucleus interactions due to localization of electrons into interstitial locations, along with a random connectivity distribution function. This indicates that eFF can characterize and compute the relative stability of states of matter under extreme conditions (e.g., warm dense matter). PMID:21873210

  3. Quantum radiation force on the moving mirror of a cavity, with Dirichlet and Neumann boundary conditions for a vacuum, finite temperature, and a coherent state

    SciTech Connect

    Alves, Danilo T.; Silva, Hector O.; Lima, Mateus G.; Granhen, Edney R.

    2010-01-15

    We consider a real massless scalar field inside a cavity with a moving mirror in a two-dimensional spacetime, satisfying the Dirichlet or Neumann boundary condition at the instantaneous position of the boundaries, for an arbitrary and relativistic law of motion. Considering an arbitrary initial field state, we show that the exact value of the energy density in the cavity can be obtained by tracing back a sequence of null lines, connecting the value of the energy density at the given spacetime point to a certain known value of the energy density at a point in the region where the initial field modes are not affected by the boundary motion. We obtain the particular formulas for the energy density of the field and the quantum force acting on the boundaries for a vacuum, thermal, and a coherent state. We thus generalize a previous result in literature, where this problem is approached for only one mirror. For the particular cases of vacuum and Dirichlet boundary condition, nonrelativistic velocities, or in the limit of large length of the cavity, our results coincide with those found in the literature.

  4. New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2.

    PubMed

    Ferrara, Ph; Curioni, A; Vangrevelinghe, E; Meyer, T; Mordasini, T; Andreoni, W; Acklin, P; Jacoby, E

    2006-01-01

    A recently introduced new methodology based on ultrashort (50-100 ps) molecular dynamics simulations with a quantum-refined force-field (QRFF-MD) is here evaluated in its ability both to predict protein-ligand binding affinities and to discriminate active compounds from inactive ones. Physically based scoring functions are derived from this approach, and their performance is compared to that of several standard knowledge-based scoring functions. About 40 inhibitors of cyclin-dependent kinase 2 (CDK2) representing a broad chemical diversity were considered. The QRFF-MD method achieves a correlation coefficient, R(2), of 0.55, which is significantly better than that obtained by a number of traditional approaches in virtual screening but only slightly better than that obtained by consensus scoring (R(2) = 0.50). Compounds from the Available Chemical Directory, along with the known active compounds, were docked into the ATP binding site of CDK2 using the program Glide, and the 650 ligands from the top scored poses were considered for a QRFF-MD analysis. Combined with structural information extracted from the simulations, the QRFF-MD methodology results in similar enrichment of known actives compared to consensus scoring. Moreover, a new scoring function is introduced that combines a QRFF-MD based scoring function with consensus scoring, which results in substantial improvement on the enrichment profile.

  5. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

    PubMed

    Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

    2013-08-21

    distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  6. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    NASA Astrophysics Data System (ADS)

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-08-01

    environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  7. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    SciTech Connect

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-08-21

    written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl+4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. By using these algorithms we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 seconds per time step to 6.9 seconds per time step.

  8. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    SciTech Connect

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-08-21

    to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  9. A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

    NASA Astrophysics Data System (ADS)

    Pathak, Ashish; Raessi, Mehdi

    2016-04-01

    We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

  10. Conspiracist ideation in Britain and Austria: evidence of a monological belief system and associations between individual psychological differences and real-world and fictitious conspiracy theories.

    PubMed

    Swami, Viren; Coles, Rebecca; Stieger, Stefan; Pietschnig, Jakob; Furnham, Adrian; Rehim, Sherry; Voracek, Martin

    2011-08-01

    Despite evidence of widespread belief in conspiracy theories, there remains a dearth of research on the individual difference correlates of conspiracist ideation. In two studies, we sought to overcome this limitation by examining correlations between conspiracist ideation and a range of individual psychological factors. In Study 1, 817 Britons indicated their agreement with conspiracist ideation concerning the July 7, 2005 (7/7), London bombings, and completed a battery of individual difference scales. Results showed that stronger belief in 7/7 conspiracy theories was predicted by stronger belief in other real-world conspiracy theories, greater exposure to conspiracist ideation, higher political cynicism, greater support for democratic principles, more negative attitudes to authority, lower self-esteem, and lower Agreeableness. In Study 2, 281 Austrians indicated their agreement with an entirely fictitious conspiracy theory and completed a battery of individual difference measures not examined in Study 1. Results showed that belief in the entirely fictitious conspiracy theory was significantly associated with stronger belief in other real-world conspiracy theories, stronger paranormal beliefs, and lower crystallized intelligence. These results are discussed in terms of the potential of identifying individual difference constellations among conspiracy theorists.

  11. QCD: Quantum Chromodynamics

    ScienceCinema

    Lincoln, Don

    2016-07-12

    The strongest force in the universe is the strong nuclear force and it governs the behavior of quarks and gluons inside protons and neutrons. The name of the theory that governs this force is quantum chromodynamics, or QCD. In this video, Fermilab’s Dr. Don Lincoln explains the intricacies of this dominant component of the Standard Model.

  12. QCD: Quantum Chromodynamics

    SciTech Connect

    Lincoln, Don

    2016-06-17

    The strongest force in the universe is the strong nuclear force and it governs the behavior of quarks and gluons inside protons and neutrons. The name of the theory that governs this force is quantum chromodynamics, or QCD. In this video, Fermilab’s Dr. Don Lincoln explains the intricacies of this dominant component of the Standard Model.

  13. The fictitious force method for efficient calculation of vibration from a tunnel embedded in a multi-layered half-space

    NASA Astrophysics Data System (ADS)

    Hussein, M. F. M.; François, S.; Schevenels, M.; Hunt, H. E. M.; Talbot, J. P.; Degrande, G.

    2014-12-01

    This paper presents an extension of the Pipe-in-Pipe (PiP) model for calculating vibrations from underground railways that allows for the incorporation of a multi-layered half-space geometry. The model is based on the assumption that the tunnel displacement is not influenced by the existence of a free surface or ground layers. The displacement at the tunnel-soil interface is calculated using a model of a tunnel embedded in a full space with soil properties corresponding to the soil in contact with the tunnel. Next, a full space model is used to determine the equivalent loads that produce the same displacements at the tunnel-soil interface. The soil displacements are calculated by multiplying these equivalent loads by Green's functions for a layered half-space. The results and the computation time of the proposed model are compared with those of an alternative coupled finite element-boundary element model that accounts for a tunnel embedded in a multi-layered half-space. While the overall response of the multi-layered half-space is well predicted, spatial shifts in the interference patterns are observed that result from the superposition of direct waves and waves reflected on the free surface and layer interfaces. The proposed model is much faster and can be run on a personal computer with much less use of memory. Therefore, it is a promising design tool to predict vibration from underground tunnels and to assess the performance of vibration countermeasures in an early design stage.

  14. Quantum optics. Gravity meets quantum physics

    SciTech Connect

    Adams, Bernhard W.

    2015-02-27

    Albert Einstein’s general theory of relativity is a classical formulation but a quantum mechanical description of gravitational forces is needed, not only to investigate the coupling of classical and quantum systems but simply to give a more complete description of our physical surroundings. In this issue of Nature Photonics, Wen-Te Liao and Sven Ahrens reveal a link between quantum and gravitational physics. They propose that in the quantum-optical effect of superradiance, the world line of electromagnetic radiation is changed by the presence of a gravitational field.

  15. Quantum Gravitational Spectroscopy

    DOE PAGES

    Nesvizhevsky, Valery V.; Antoniadis, Ignatios; Baessler, Stefan; ...

    2015-01-01

    We report that one of the main goals for improving the accuracy of quantum gravitational spectroscopy with neutrons is searches for extra short-range fundamental forces. We discuss also any progress in all competing nonneutron methods as well as constraints at other characteristic distances. Among major methodical developments related to the phenomenon of gravitational quantum states are the detailed theoretical analysis and the planning experiments on observation of gravitational quantum states of antihydrogen atoms.

  16. The effect of a fictitious peer on young children's choice of familiar v. unfamiliar low- and high-energy-dense foods.

    PubMed

    Bevelander, Kirsten E; Anschütz, Doeschka J; Engels, Rutger C M E

    2012-09-28

    The present experimental study was the first to investigate the impact of a remote (non-existent) peer on children's food choice of familiar v. unfamiliar low- and high-energy-dense food products. In a computer task, children (n 316; 50·3 % boys; mean age 7·13 (SD 0·75) years) were asked to choose between pictures of familiar and unfamiliar foods in four different choice blocks using the following pairs: (1) familiar v. unfamiliar low-energy-dense foods (fruits and vegetables), (2) familiar v. unfamiliar high-energy-dense foods (high sugar, salt and/or fat content), (3) familiar low-energy-dense v. unfamiliar high-energy-dense foods and (4) unfamiliar low-energy-dense v. familiar high-energy-dense foods. Participants who were not in the control group were exposed to the food choices (either always the familiar or always the unfamiliar food product) of a same-sex and same-age fictitious peer who was supposedly completing the same task at another school. The present study provided insights into children's choices between (un)familiar low- and high-energy-dense foods in an everyday situation. The findings revealed that the use of fictitious peers increased children's willingness to try unfamiliar foods, although children tended to choose high-energy-dense foods over low-energy-dense foods. Intervention programmes that use peer influence to focus on improving children's choice of healthy foods should take into account children's strong aversion to unfamiliar low-energy-dense foods as well as their general preference for familiar and unfamiliar high-energy-dense foods.

  17. Quantum optics, cavity QED, and quantum optomechanics

    NASA Astrophysics Data System (ADS)

    Meystre, Pierre

    2013-05-01

    Quantum optomechanics provides a universal tool to achieve the quantum control of mechanical motion. It does that in devices spanning a vast range of parameters, with mechanical frequencies from a few Hertz to GHz, and with masses from 10-20 g to several kilos. Its underlying ideas can be traced back to the study of gravitational wave antennas, quantum optics, cavity QED and laser cooling which, when combined with the recent availability of advanced micromechanical and nanomechanical devices, opens a path to the realization of macroscopic mechanical systems that operate deep in the quantum regime. At the fundamental level this development paves the way to experiments that will lead to a more profound understanding of quantum mechanics; and from the point of view of applications, quantum optomechanical techniques will provide motion and force sensing near the fundamental limit imposed by quantum mechanics (quantum metrology) and significantly expand the toolbox of quantum information science. After a brief summary of key historical developments, the talk will give a broad overview of the current state of the art of quantum optomechanics, and comment on future prospects both in applied and in fundamental science. Work supported by NSF, ARO and the DARPA QuASAR and ORCHID programs.

  18. Parallelized quantum Monte Carlo algorithm with nonlocal worm updates.

    PubMed

    Masaki-Kato, Akiko; Suzuki, Takafumi; Harada, Kenji; Todo, Synge; Kawashima, Naoki

    2014-04-11

    Based on the worm algorithm in the path-integral representation, we propose a general quantum Monte Carlo algorithm suitable for parallelizing on a distributed-memory computer by domain decomposition. Of particular importance is its application to large lattice systems of bosons and spins. A large number of worms are introduced and its population is controlled by a fictitious transverse field. For a benchmark, we study the size dependence of the Bose-condensation order parameter of the hard-core Bose-Hubbard model with L×L×βt=10240×10240×16, using 3200 computing cores, which shows good parallelization efficiency.

  19. Quantum free-energy differences from nonequilibrium path integrals. I. Methods and numerical application.

    PubMed

    van Zon, Ramses; Hernández de la Peña, Lisandro; Peslherbe, Gilles H; Schofield, Jeremy

    2008-10-01

    In this paper, the imaginary-time path-integral representation of the canonical partition function of a quantum system and nonequilibrium work fluctuation relations are combined to yield methods for computing free-energy differences in quantum systems using nonequilibrium processes. The path-integral representation is isomorphic to the configurational partition function of a classical field theory, to which a natural but fictitious Hamiltonian dynamics is associated. It is shown that if this system is prepared in an equilibrium state, after which a control parameter in the fictitious Hamiltonian is changed in a finite time, then formally the Jarzynski nonequilibrium work relation and the Crooks fluctuation relation hold, where work is defined as the change in the energy as given by the fictitious Hamiltonian. Since the energy diverges for the classical field theory in canonical equilibrium, two regularization methods are introduced which limit the number of degrees of freedom to be finite. The numerical applicability of the methods is demonstrated for a quartic double-well potential with varying asymmetry. A general parameter-free smoothing procedure for the work distribution functions is useful in this context.

  20. Topological Quantum Information Processing Mediated Via Hybrid Topogical Insulator Structures

    DTIC Science & Technology

    2014-03-28

    AFRL-OSR-VA-TR-2013-0591 TOPOLOGICAL QUANTUM INFORMATION PROCESSING MEDIATED VIA HYBRID TOPOGICAL INSULAT Matthew Gilbert UNIVERSITY OF ILLINOIS...Virginia 22203 Air Force Research Laboratory Air Force Materiel Command Final Progress Report Title: Topological Quantum Information Processing...long been known to have the potential to perform universal quantum computation. To realize quantum computation with spins one needs an extraordinary

  1. Hexamethylenetetramine (urotropine) C6H12N2: Interpreting the vibrational spectra of -d0 and -d12 isotopomers by scaling the quantum-chemical force field

    NASA Astrophysics Data System (ADS)

    Khaikin, L. S.; Grikina, O. E.; Kochikov, I. V.; Stepanov, N. F.

    2014-03-01

    The equilibrium structure and quadratic and cubic force fields of the urotropine molecule are calculated at the MP2 (full)/cc-pVTZ level. Pulay scaling of the quadratic force field allows unambiguous interpretation of the vibrational spectra of -d0 and -d12 urotropines. A reliable matrix for the quadratic force constants of urotropine is obtained which may be used to determine the parameters of the equilibrium structure of the urotropine molecule by means of gas-phase electron diffraction.

  2. Quantized Casimir force.

    PubMed

    Tse, Wang-Kong; MacDonald, A H

    2012-12-07

    We investigate the Casimir effect between two-dimensional electron systems driven to the quantum Hall regime by a strong perpendicular magnetic field. In the large-separation (d) limit where retardation effects are essential, we find (i) that the Casimir force is quantized in units of 3ħcα(2)/8π(2)d(4) and (ii) that the force is repulsive for mirrors with the same type of carrier and attractive for mirrors with opposite types of carrier. The sign of the Casimir force is therefore electrically tunable in ambipolar materials such as graphene. The Casimir force is suppressed when one mirror is a charge-neutral graphene system in a filling factor ν=0 quantum Hall state.

  3. Extraction of α-humulene-enriched oil from clove using ultrasound-assisted supercritical carbon dioxide extraction and studies of its fictitious solubility.

    PubMed

    Wei, Ming-Chi; Xiao, Jianbo; Yang, Yu-Chiao

    2016-11-01

    Clove buds are used as a spice and food flavoring. In this study, clove oil and α-humulene was extracted from cloves using supercritical carbon dioxide extraction with and without ultrasound assistance (USC-CO2 and SC-CO2, respectively) at different temperatures (32-50°C) and pressures (9.0-25.0MPa). The results of these extractions were compared with those of heat reflux extraction and steam distillation methods conducted in parallel. The extracts obtained using these four techniques were analyzed using gas chromatography and gas chromatography/mass spectrometry (GC/MS). The results demonstrated that the USC-CO2 extraction procedure may extract clove oil and α-humulene from clove buds with better yields and shorter extraction times than conventional extraction techniques while utilizing less severe operating parameters. Furthermore, the experimental fictitious solubility data obtained using the dynamic method were well correlated with density-based models, including the Chrastil model, the Bartle model and the Kumar and Johnston model. Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. Quantum computing

    PubMed Central

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

    2001-01-01

    Quantum computing is a quickly growing research field. This article introduces the basic concepts of quantum computing, recent developments in quantum searching, and decoherence in a possible quantum dot realization. PMID:11562459

  5. Transforming quantum operations: Quantum supermaps

    NASA Astrophysics Data System (ADS)

    Chiribella, G.; D'Ariano, G. M.; Perinotti, P.

    2008-08-01

    We introduce the concept of quantum supermap, describing the most general transformation that maps an input quantum operation into an output quantum operation. Since quantum operations include as special cases quantum states, effects, and measurements, quantum supermaps describe all possible transformations between elementary quantum objects (quantum systems as well as quantum devices). After giving the axiomatic definition of supermap, we prove a realization theorem, which shows that any supermap can be physically implemented as a simple quantum circuit. Applications to quantum programming, cloning, discrimination, estimation, information-disturbance trade-off, and tomography of channels are outlined.

  6. Énergies d'hydratation et stabilité thermodynamique des minéraux argileux. I.Cas d'une argile fictive moyenneHydration energies and clay mineral thermodynamic stability. I. A fictitious averaged clay mineral

    NASA Astrophysics Data System (ADS)

    Tardy, Yves; Duplay, Joëlle; Lassin, Arnault

    2001-02-01

    By averaging a large number of experimental dehydration isotherm properties of various dioctahedral (Al 3+, Fe 3+) or trioctahedral (Mg 2+, Fe 2+) smectites (low interlayer charges) and vermiculites (high interlayer charges) saturated by Li +, Na +, K +, Mg 2+ or Ca 2+, one may define a fictitious interstratified solid solution of hydrated layers. As an example of thermodynamic treatment, have been calculated as a function of water activity: water content, hydration energy, Gibbs free energies of formation, true and apparent solubility products.

  7. Quantum Optics: An Introduction

    NASA Astrophysics Data System (ADS)

    Vogel, Werner; Welsch, Dirk-Gunnar; Wallentowitz, Sascha

    2005-12-01

    This is the third, completely updated and supplemented edition of the acknowledged "Lectures on Quantum Optics" by W. Vogel and D.-G. Welsch. It offers theoretical concepts of quantum optics, with special emphasis on current research trends. Quantum-state reconstruction and laser-driven quantized motion of trapped atoms are new topics that are included in the revised edition. The rigorous development of quantum optics in the context of quantum field theory and the attention spent to details make the book valuable to graduate students as well as to researchers in related areas. From the contents: 1. Introduction; 2. Elements of quantum electrodynamics; 3. Quantum states of bosonic systems; 4. Phase-space representations; 5. Quantum theory of damping; 6. Photoelectric detection of light; 7. Quantum-state reconstruction; 8. Non-classical states; 9. Leaky optical cavities; 10. Theory of resonance fluorescence; 11. A single atom in a high-Q cavity; 12. Laser-driven quantized motion of a trapped atom; 13. Forces on atoms in electromagnetic fields (NEW CHAPTER!)

  8. A quantum renaissance

    NASA Astrophysics Data System (ADS)

    Aspelmeyer, Markus; Zeilinger, Anton

    2008-07-01

    Pure curiosity has been the driving force behind many groundbreaking experiments in physics. This is no better illustrated than in quantum mechanics, initially the physics of the extremely small. Since its beginnings in the 1920s and 1930s, researchers have wanted to observe the counterintuitive properties of quantum mechanics directly in the laboratory. However, because experimental technology was not sufficiently developed at the time, people like Niels Bohr, Albert Einstein, Werner Heisenberg and Erwin Schrödinger relied instead on "gedankenexperiments" (thought experiments) to investigate the quantum physics of individual particles, mainly electrons and photons.

  9. A probe on the intermolecular forces in diisopropyl ether-n-butyric acid mixture by dielectric, FTIR studies and quantum chemical calculations.

    PubMed

    Arivazhagan, G; Shanmugam, R; Elangovan, A

    2013-03-15

    The results of FTIR spectral measurement on equimolar diisopropyl ether-butyric acid binary mixture and quantum chemical calculations on the complex molecule have been presented. Dielectric studies have been carried out on the binary mixture over the entire composition range and at four different temperatures 303 K, 308 K, 313 K and 318 K. n-Butyric acid seems to prefer less polar ether to interact with it. It appears that the usual interpretation of variation of static dielectric constant and positive deviation of excess permittivity from ideal mixture behavior needs to be relooked.

  10. Enhancement of quantum well intermixing on InP/InGaAs/InGaAsP heterostructures using titanium oxide surface stressors to induce forced point defect diffusion

    SciTech Connect

    Francois, A.; Aimez, V.; Beauvais, J.; Gendry, M.; Regreny, P.

    2006-10-16

    Quantum well intermixing was studied on InP/InGaAs/InGaAsP heterostructures under stress induced by a TiO{sub x} surface stressor. Results provide a comparison of thermal emission wavelength shift and effective emission wavelength shift for samples intermixed with and without applied stress. It is shown that TiO{sub x} decreases the measured thermal shift depending on the amplitude of the induced stress. It is also shown that the diffusion of point defects created during ion implantation prior to TiO{sub x} stressor deposition is significantly enhanced. This results in an increase of the effective wavelength shift by up to 300%.

  11. The effect of the Earth's oblateness on predicting the shadow conditions of a distant spacecraft: Application to a fictitious lunar explorer

    NASA Astrophysics Data System (ADS)

    Song, Young-Joo; Kim, Bang-Yeop

    2016-01-01

    The effect of the Earth's oblateness on predicting the shadow events of a lunar spacecraft caused by the Earth's shadow is analyzed in this study. To ensure a reliable analysis, the proven 'line-of-intersection' method is modified and directly applied to predict the shadow conditions using a spheroidal model of the Earth and a conical shadow model. Two major lunar mission phases, namely, transfer and orbiting, are considered with corresponding fictitious initial conditions, and eclipse events are predicted and the results are compared using both spherical and spheroidal Earth models. For the lunar transfer phase, for which an Earth-bound highly elliptical orbit is assumed, not only the predicted entry and exit times of an event but also its duration are found to be more strongly shifted as the apogee altitude increases; for perigee and apogee altitudes of 1000 and 380,000 km, respectively, the maximum difference in predicted duration is found to be approximately 0.76 min for a penumbra event. For the lunar orbiting phase, for which a circular orbit around the Moon at an altitude of 100 km is assumed, a prediction difference of approximately half a minute on average and approximately one minute at maximum (e.g., 0.73 min for qumbra events, 1.03 min for penumbra events and 1.32 min for 'instantaneous' full sunlight events) can occur. The results of the present analysis highlight the importance of modeling the oblate shape of the Earth when predicting the shadow events of a distant spacecraft, and they are expected to provide numerous insights for any missions involving highly elliptical orbits around the Earth or travel to the Moon.

  12. Infrared spectra of CF(2)=CHD and CF(2)=CD(2): scaled quantum-chemical force fields and an equilibrium structure for 1,1-difluoroethylene.

    PubMed

    McKean, Donald C; Law, Mark M; Groner, Peter; Conrad, Andrew R; Tubergen, Michael J; Feller, David; Moore, Michael C; Craig, Norman C

    2010-09-02

    Infrared (IR) spectra in the gas phase are reported for CF(2)=CHD and CF(2)=CD(2) in the region 350-4000 cm(-1). Ab initio calculations of an harmonic force-field and anharmonicity constants have been made with an MP2/aug-cc-pVTZ model. These enable a number of Fermi resonances in each species to be analyzed and a complete set of "observed" harmonic frequencies to be derived. The latter are combined with similar data for CF(2)=CH(2) in a scaling of the model harmonic force field to both anharmonic and harmonic frequencies. Inspection of the scale factors reveals minor defects of the model, evident in the out-of-plane wagging modes and in the CF stretch/CF stretch interaction force constant. Fermi resonance treatments involved in all isotopomers studied are compatible with the overall force-field refinement results. The treatment leaves a small anomaly in the (13)C shift on nu(1). Improved microwave spectra are reported for five isotopic species, and a semiexperimental equilibrium structure for F(2)C=CH(2) is determined and compared favorably with the structure obtained from new high-level ab initio calculations. Centrifugal distortion constants are predicted for the five isotopic species, and those for F(2)C=CH(2) are compared with values fit to microwave spectra.

  13. Comment on ‘Discussion on novel attractive force between ions in quantum plasmas—failure of simulations based on a density functional approach’

    NASA Astrophysics Data System (ADS)

    Bonitz, M.; Pehlke, E.; Schoof, T.

    2013-11-01

    In a recent paper (Shukla et al 2013 Phys. Scr. 87 018202) the authors criticized our analysis of the screened proton potential in dense hydrogen that was based on ab initio density functional theory (DFT) simulations (Bonitz et al 2013 Phys. Rev. E 87 037102). In particular, they attributed the absence of the Shukla-Eliasson attractive force between protons in the DFT simulations to a failure of DFT. Here we discuss in detail their arguments and show that their conclusions are incorrect.

  14. Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics

    NASA Astrophysics Data System (ADS)

    Davtyan, Aram; Voth, Gregory A.; Andersen, Hans C.

    2016-12-01

    We recently developed a dynamic force matching technique for converting a coarse-grained (CG) model of a molecular system, with a CG potential energy function, into a dynamic CG model with realistic dynamics [A. Davtyan et al., J. Chem. Phys. 142, 154104 (2015)]. This is done by supplementing the model with additional degrees of freedom, called "fictitious particles." In that paper, we tested the method on CG models in which each molecule is coarse-grained into one CG point particle, with very satisfactory results. When the method was applied to a CG model of methanol that has two CG point particles per molecule, the results were encouraging but clearly required improvement. In this paper, we introduce a new type (called type-3) of fictitious particle that exerts forces on the center of mass of two CG sites. A CG model constructed using type-3 fictitious particles (as well as type-2 particles previously used) gives a much more satisfactory dynamic model for liquid methanol. In particular, we were able to construct a CG model that has the same self-diffusion coefficient and the same rotational relaxation time as an all-atom model of liquid methanol. Type-3 particles and generalizations of it are likely to be useful in converting more complicated CG models into dynamic CG models.

  15. Six axis force feedback input device

    NASA Technical Reports Server (NTRS)

    Ohm, Timothy (Inventor)

    1998-01-01

    The present invention is a low friction, low inertia, six-axis force feedback input device comprising an arm with double-jointed, tendon-driven revolute joints, a decoupled tendon-driven wrist, and a base with encoders and motors. The input device functions as a master robot manipulator of a microsurgical teleoperated robot system including a slave robot manipulator coupled to an amplifier chassis, which is coupled to a control chassis, which is coupled to a workstation with a graphical user interface. The amplifier chassis is coupled to the motors of the master robot manipulator and the control chassis is coupled to the encoders of the master robot manipulator. A force feedback can be applied to the input device and can be generated from the slave robot to enable a user to operate the slave robot via the input device without physically viewing the slave robot. Also, the force feedback can be generated from the workstation to represent fictitious forces to constrain the input device's control of the slave robot to be within imaginary predetermined boundaries.

  16. Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an ab Initio-Based Flexible and Polarizable Force Field

    SciTech Connect

    Liu, Jianbo; Miller, William H.; Fanourgakis, G. S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji

    2011-12-28

    The dynamical properties of liquid water play an important role in many processes in Nature. In this paper we focus on the infrared (IR) absorption spectrum of liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with the local Gaussian approximation (LGA) [Liu and Miller, J. Chem. Phys. 131, 074113 (2009)] and an ab initio based, flexible, polarizable Thole-type model (TTM3-F) [Fanourgakis and Xantheas, J. Chem. Phys. 128, 074506 (2008)]. Although the LSC-IVR (LGA) gives the exact result for the isolated 3-dimensional shifted harmonic stretching model, it yields a blue-shifted peak position for the more realistic anharmonic stretching potential. By using the short time information of the LSCIVR correlation function, however, it is shown how one can obtain more accurate results for the position of the stretching peak. Due to the physical decay in the condensed phase system, the LSC-IVR (LGA) is a good and practical approximate quantum approach for the IR spectrum of liquid water. The present results offer valuable insight into future attempts to improve the accuracy of the TTM3-F potential in reproducing the IR spectrum of liquid water.

  17. Quantum levitation using metamaterials

    NASA Astrophysics Data System (ADS)

    Pappakrishnan, Venkatesh K.

    The emergence of an attractive vacuum force (Casimir force) between two purely dielectric materials can lead to an increase in the friction and the stiction effects in nanoscale devices, resulting in degradation or decreased performance. Thus, it is of high practical importance that the conditions for the reversal of the Casimir force from attractive to repulsive are identified. Although the repulsive Casimir force has been considered for high dielectric materials as an intermediate (between the plates) medium, so far no realistic system has been proposed that can demonstrate quantum levitation with air/vacuum as a host medium. Since air is the natural environment for almost all nano- and microscopic devices, it is therefore imperative to seek a better understanding of the nature of the Casimir force under such ambient conditions. In this thesis, the conditions for achieving quantum levitation at an arbitrary temperature are investigated by considering a simple configuration consisting of two parallel plates separated by air. The proposed parallel-plate designs are based on artificial nano-engineered electromagnetic materials commonly referred to as the electromagnetic metamaterials. In the case of an ideal system consisting of non-dispersive plates, we have uncovered the existence of six universal Casimir force types. We have also derived an explicit necessary condition for Casimir force reversal as a function of the non-retarded specular functions of the plates. By introducing a modification of the Lifshitz theory, we have performed an extensive investigation of the Casimir force for general dispersive magneto-dielectric plates. Simple necessary and sufficient conditions for force reversal have been derived that can serve as a useful tool in designing quantum levitation systems. Based on the sufficient condition, the complete parametric domain for the Casimir force repulsion has been identified. A strongly magnetic response for at least one of the plates is

  18. Quantum Effects in Biological Systems

    NASA Astrophysics Data System (ADS)

    Roy, Sisir

    2014-07-01

    The debates about the trivial and non-trivial effects in biological systems have drawn much attention during the last decade or so. What might these non-trivial sorts of quantum effects be? There is no consensus so far among the physicists and biologists regarding the meaning of "non-trivial quantum effects". However, there is no doubt about the implications of the challenging research into quantum effects relevant to biology such as coherent excitations of biomolecules and photosynthesis, quantum tunneling of protons, van der Waals forces, ultrafast dynamics through conical intersections, and phonon-assisted electron tunneling as the basis for our sense of smell, environment assisted transport of ions and entanglement in ion channels, role of quantum vacuum in consciousness. Several authors have discussed the non-trivial quantum effects and classified them into four broad categories: (a) Quantum life principle; (b) Quantum computing in the brain; (c) Quantum computing in genetics; and (d) Quantum consciousness. First, I will review the above developments. I will then discuss in detail the ion transport in the ion channel and the relevance of quantum theory in brain function. The ion transport in the ion channel plays a key role in information processing by the brain.

  19. Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations.

    PubMed

    Casalino, Lorenzo; Palermo, Giulia; Abdurakhmonova, Nodira; Rothlisberger, Ursula; Magistrato, Alessandra

    2017-01-10

    The vital contribution of Mg(2+) ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intrinsically neglect nontrivial electronic effects that Mg(2+) exerts on its surrounding ligands in varying RNA coordination environments. Here, we present a combined computational study based on classical molecular dynamics (MD) and Density Functional Theory (DFT) calculations, aimed at characterizing (i) the performance of five Mg(2+) force field (FF) models in RNA systems and (ii) how charge transfer and polarization affect the binding of Mg(2+) ions in different coordination motifs. As a result, a total of ∼2.5 μs MD simulations (100/200 ns for each run) for two prototypical Mg(2+)-dependent ribozymes showed remarkable differences in terms of populations of inner-sphere coordination site types. Most importantly, complementary DFT calculations unveiled that differences in charge transfer and polarization among recurrent Mg(2+)-RNA coordination motifs are surprisingly small. In particular, the charge of the Mg(2+) ions substantially remains constant through different coordination sites, suggesting that the common philosophy of developing site-specific Mg(2+) ion parameters is not in line with the physical origin of the Mg(2+)-RNA MD simulations inaccuracies. Overall, this study constitutes a guideline for an adept use of current Mg(2+) models and provides novel insights for the rational development of next-generation Mg(2+) FFs to be employed for atomistic simulations of RNA.

  20. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

    SciTech Connect

    Hu Hao; Lu Zhenyu; Parks, Jerry M.; Burger, Steven K.; Yang Weitao

    2008-01-21

    To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the QM/MM-MFEP method, the thermodynamics of a complex reaction system is described by the potential of mean force (PMF) surface of the quantum mechanical (QM) subsystem with a small number of degrees of freedom, somewhat like describing a reaction process in the gas phase. The main computational cost of the QM/MM-MFEP method comes from the statistical sampling of conformations of the molecular mechanical (MM) subsystem required for the calculation of the QM PMF and its gradient. In our new sequential sampling and optimization approach, we aim to reduce the amount of MM sampling while still retaining the accuracy of the results by first carrying out MM phase-space sampling and then optimizing the QM subsystem in the fixed-size ensemble of MM conformations. The resulting QM optimized structures are then used to obtain more accurate sampling of the MM subsystem. This process of sequential MM sampling and QM optimization is iterated until convergence. The use of a fixed-size, finite MM conformational ensemble enables the precise evaluation of the QM potential of mean force and its gradient within the ensemble, thus circumventing the challenges associated with statistical averaging and significantly speeding up the convergence of the optimization process. To further improve the accuracy of the QM/MM-MFEP method, the reaction path potential method developed by Lu and Yang [Z. Lu and W. Yang, J. Chem. Phys. 121, 89 (2004)] is employed to describe the QM/MM electrostatic interactions in an approximate yet accurate way with a computational cost that is comparable to classical MM simulations. The new method was successfully applied to two example reaction processes, the

  1. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

    NASA Astrophysics Data System (ADS)

    Hu, Hao; Lu, Zhenyu; Parks, Jerry M.; Burger, Steven K.; Yang, Weitao

    2008-01-01

    To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the QM/MM-MFEP method, the thermodynamics of a complex reaction system is described by the potential of mean force (PMF) surface of the quantum mechanical (QM) subsystem with a small number of degrees of freedom, somewhat like describing a reaction process in the gas phase. The main computational cost of the QM/MM-MFEP method comes from the statistical sampling of conformations of the molecular mechanical (MM) subsystem required for the calculation of the QM PMF and its gradient. In our new sequential sampling and optimization approach, we aim to reduce the amount of MM sampling while still retaining the accuracy of the results by first carrying out MM phase-space sampling and then optimizing the QM subsystem in the fixed-size ensemble of MM conformations. The resulting QM optimized structures are then used to obtain more accurate sampling of the MM subsystem. This process of sequential MM sampling and QM optimization is iterated until convergence. The use of a fixed-size, finite MM conformational ensemble enables the precise evaluation of the QM potential of mean force and its gradient within the ensemble, thus circumventing the challenges associated with statistical averaging and significantly speeding up the convergence of the optimization process. To further improve the accuracy of the QM/MM-MFEP method, the reaction path potential method developed by Lu and Yang [Z. Lu and W. Yang, J. Chem. Phys. 121, 89 (2004)] is employed to describe the QM/MM electrostatic interactions in an approximate yet accurate way with a computational cost that is comparable to classical MM simulations. The new method was successfully applied to two example reaction processes, the

  2. Magnus Forces and Statistics in 2 + 1 Dimensions

    NASA Astrophysics Data System (ADS)

    Davis, R. L.

    Spinning vortex solutions to the abelian Higgs model, not Nielsen-Olesen solutions, are appropriate to a Ginzburg-Landau description of superconductivity. The main physical distinction is that spinning vortices experience the Magnus force while Nielsen-Olesen vortices do not. In 2 + 1 dimensional superconductivity without a Chern-Simons interaction, the effect of the Magnus force is equivalent to that of a background fictitious magnetic field. Moreover, the phase obtained an interchanging two quasi-particles is always path-dependent. When a Chern-Simons term is added there is an additional localized Magnus flux at the vortex. For point-like vortices, the Chern-Simons interaction can be seen as defining their intrinsic statistics, but in realistic cases of vortices with finite size in strong Magnus fields the quasi-particle statistics are not well-defined.

  3. Magnus forces and statistics in 2 + 1 dimensions

    SciTech Connect

    Davis, R.L. )

    1990-05-10

    Spinning vortex solutions to the abelian Higgs model, not Nielsen-Olesen solutions, are appropriate to a Ginzburg-Landau description of superconductivity. The main physical distinction is that spinning vortices experience the Magnus force while Nielsen-Olesen vortices do not. In 2 + 1 dimensional superconductivity without a Chern-Simons interaction, the effect of the Magnus force is equivalent to that of a background fictitious magnetic field. Moreover, the phase obtained an interchanging two quasi-particles is always path-dependent. When a Chern-Simons term is added there is an additional localized Magnus flux at the vortex. For point-like vortices, the Chern-Simons interaction can be seen as defining their intrinsic statistics, but in realistic cases of vortices with finite size in strong Magnus fields the quasi-particle statistics are not well-defined.

  4. The series product for gaussian quantum input processes

    NASA Astrophysics Data System (ADS)

    Gough, John E.; James, Matthew R.

    2017-02-01

    We present a theory for connecting quantum Markov components into a network with quantum input processes in a Gaussian state (including thermal and squeezed). One would expect on physical grounds that the connection rules should be independent of the state of the input to the network. To compute statistical properties, we use a version of Wicks' theorem involving fictitious vacuum fields (Fock space based representation of the fields) and while this aids computation, and gives a rigorous formulation, the various representations need not be unitarily equivalent. In particular, a naive application of the connection rules would lead to the wrong answer. We establish the correct interconnection rules, and show that while the quantum stochastic differential equations of motion display explicitly the covariances (thermal and squeezing parameters) of the Gaussian input fields we introduce the Wick-Stratonovich form which leads to a way of writing these equations that does not depend on these covariances and so corresponds to the universal equations written in terms of formal quantum input processes. We show that a wholly consistent theory of quantum open systems in series can be developed in this way, and as required physically, is universal and in particular representation-free.

  5. Beyond the Quantum

    NASA Astrophysics Data System (ADS)

    Nieuwenhuizen, Theo M.; Mehmani, Bahar; Špička, Václav; Aghdami, Maryam J.; Khrennikov, Andrei Yu

    2007-09-01

    electrodynamics. Some quantum experiments from the point of view of Stochastic electrodynamics / V. Spicka ... [et al.]. On the ergodic behaviour of atomic systems under the action of the zero-point radiation field / L. De La Peña and A. M. Cetto. Inertia and the vacuum-view on the emergence of the inertia reaction force / A. Rueda and H. Sunahata -- pt. F. Models for the electron. Rotating Hopf-Kinks: oscillators in the sense of de Broglie / U. Enz. Kerr-Newman particles: symmetries and other properties / H.I. Arcos and J.G. Pereira. Kerr geometry beyond the quantum theory / Th. M. Nieuwenhuizen -- pt. G. Philosophical considerations. Probability in non-collapse interpretations of a quantum mechanics / D. Dieks. The Schrödinger-Park paradox about the concept of "State" in quantum statistical mechanics and quantum information theory is still open: one more reason to go beyond? / G.P. Beretta. The conjecture that local realism is possible / E. Santos -- pt. H. The round table. Round table discussion / A.M. Cetto ... [et al.].

  6. Quantum ontologies

    SciTech Connect

    Stapp, H.P.

    1988-12-01

    Quantum ontologies are conceptions of the constitution of the universe that are compatible with quantum theory. The ontological orientation is contrasted to the pragmatic orientation of science, and reasons are given for considering quantum ontologies both within science, and in broader contexts. The principal quantum ontologies are described and evaluated. Invited paper at conference: Bell's Theorem, Quantum Theory, and Conceptions of the Universe, George Mason University, October 20-21, 1988. 16 refs.

  7. Quantum groups with invariant integrals

    PubMed Central

    Van Daele, Alfons

    2000-01-01

    Quantum groups have been studied intensively for the last two decades from various points of view. The underlying mathematical structure is that of an algebra with a coproduct. Compact quantum groups admit Haar measures. However, if we want to have a Haar measure also in the noncompact case, we are forced to work with algebras without identity, and the notion of a coproduct has to be adapted. These considerations lead to the theory of multiplier Hopf algebras, which provides the mathematical tool for studying noncompact quantum groups with Haar measures. I will concentrate on the *-algebra case and assume positivity of the invariant integral. Doing so, I create an algebraic framework that serves as a model for the operator algebra approach to quantum groups. Indeed, the theory of locally compact quantum groups can be seen as the topological version of the theory of quantum groups as they are developed here in a purely algebraic context. PMID:10639115

  8. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    SciTech Connect

    Garashchuk, Sophya Dell’Angelo, David; Rassolov, Vitaly A.

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.

  9. Quantum Computer Games: Quantum Minesweeper

    ERIC Educational Resources Information Center

    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…

  10. Quantum Computer Games: Quantum Minesweeper

    ERIC Educational Resources Information Center

    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…

  11. Multiple-state quantum Otto engine, 1D box system

    SciTech Connect

    Latifah, E.; Purwanto, A.

    2014-03-24

    Quantum heat engines produce work using quantum matter as their working substance. We studied adiabatic and isochoric processes and defined the general force according to quantum system. The processes and general force are used to evaluate a quantum Otto engine based on multiple-state of one dimensional box system and calculate the efficiency. As a result, the efficiency depends on the ratio of initial and final width of system under adiabatic processes.

  12. Multiple-state quantum Otto engine, 1D box system

    NASA Astrophysics Data System (ADS)

    Latifah, E.; Purwanto, A.

    2014-03-01

    Quantum heat engines produce work using quantum matter as their working substance. We studied adiabatic and isochoric processes and defined the general force according to quantum system. The processes and general force are used to evaluate a quantum Otto engine based on multiple-state of one dimensional box system and calculate the efficiency. As a result, the efficiency depends on the ratio of initial and final width of system under adiabatic processes.

  13. Quantum computation for quantum chemistry

    NASA Astrophysics Data System (ADS)

    Aspuru-Guzik, Alan

    2010-03-01

    Numerically exact simulation of quantum systems on classical computers is in general, an intractable computational problem. Computational chemists have made progress in the development of approximate methods to tackle complex chemical problems. The downside of these approximate methods is that their failure for certain important cases such as long-range charge transfer states in the case of traditional density functional theory. In 1982, Richard Feynman suggested that a quantum device should be able to simulate quantum systems (in our case, molecules) exactly using quantum computers in a tractable fashion. Our group has been working in the development of quantum chemistry algorithms for quantum devices. In this talk, I will describe how quantum computers can be employed to carry out numerically exact quantum chemistry and chemical reaction dynamics calculations, as well as molecular properties. Finally, I will describe our recent experimental quantum computation of the energy of the hydrogen molecule using an optical quantum computer.

  14. The weak field approximation and the strong field approximation for a quantum mechanical two-state system with an applied time-dependent force

    NASA Astrophysics Data System (ADS)

    Ropiak, Cynthia Ann

    A semi-classical treatment of the two-state atom subjected to a time-dependent applied force leads to a set of two coupled, complex, first-order ordinary differential equations governing the time evolution of the system's state vector that are to date, not solvable in closed form. Contained in this paper is a demonstration of how the system is parameterized by a single variable Θ, which in turn reduces the problem to one real, nonlinear, second-order ordinary differential equation. Utilizing a non-standard perturbation expansion in the variable `A' (the Field Strength Parameter) on this reduction subsequently allows for both a first-order Weak Field Approximation and a first-order Strong Field Approximation. In addition, a technique is outlined for obtaining the full power series solution in the Weak Field Limit (|A|<< l). However, a detailed discussion of the power series solution as well as its consequences is deferred due to the fact that it is presently a collaborative work in progress between Dr. Robert L. Anderson and myself. When applied to the specific case of both resonant and near-resonant linearly polarized light incident on an atom, both the Weak Field Approximation and the Strong Field Approximation are shown to be in good agreement with numerically generated solutions for the probability amplitudes of the state vector. Furthermore, this new Weak Field Approximation reveals the defect in the ansatz of discarding the `rapidly oscillating' term in the traditional Rotating Wave Approximation. Finally, the resonance case of the first-order Weak Field Approximation is found to contain large-time behavior. This large-time behavior is extracted and the new approximation is referred to as the Long-Time Weak Field Approximation. The resonance power series solution is demonstrated to contain large-time behavior, which is found to reduce to the first-order Long-Time Weak Field Approximation, but again a detailed analysis of the power series is deferred.

  15. Microphotonic Forces from Superfluid Flow

    NASA Astrophysics Data System (ADS)

    McAuslan, D. L.; Harris, G. I.; Baker, C.; Sachkou, Y.; He, X.; Sheridan, E.; Bowen, W. P.

    2016-04-01

    In cavity optomechanics, radiation pressure and photothermal forces are widely utilized to cool and control micromechanical motion, with applications ranging from precision sensing and quantum information to fundamental science. Here, we realize an alternative approach to optical forcing based on superfluid flow and evaporation in response to optical heating. We demonstrate optical forcing of the motion of a cryogenic microtoroidal resonator at a level of 1.46 nN, roughly 1 order of magnitude larger than the radiation pressure force. We use this force to feedback cool the motion of a microtoroid mechanical mode to 137 mK. The photoconvective forces we demonstrate here provide a new tool for high bandwidth control of mechanical motion in cryogenic conditions, while the ability to apply forces remotely, combined with the persistence of flow in superfluids, offers the prospect for new applications.

  16. Quantum sensing

    NASA Astrophysics Data System (ADS)

    Degen, C. L.; Reinhard, F.; Cappellaro, P.

    2017-07-01

    "Quantum sensing" describes the use of a quantum system, quantum properties, or quantum phenomena to perform a measurement of a physical quantity. Historical examples of quantum sensors include magnetometers based on superconducting quantum interference devices and atomic vapors or atomic clocks. More recently, quantum sensing has become a distinct and rapidly growing branch of research within the area of quantum science and technology, with the most common platforms being spin qubits, trapped ions, and flux qubits. The field is expected to provide new opportunities—especially with regard to high sensitivity and precision—in applied physics and other areas of science. This review provides an introduction to the basic principles, methods, and concepts of quantum sensing from the viewpoint of the interested experimentalist.

  17. Quantum memristors

    SciTech Connect

    Pfeiffer, P.; Sanz, M.

    2016-07-06

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.

  18. Quantum memristors

    NASA Astrophysics Data System (ADS)

    Pfeiffer, P.; Egusquiza, I. L.; di Ventra, M.; Sanz, M.; Solano, E.

    2016-07-01

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.

  19. Quantum memristors

    PubMed Central

    Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; Sanz, M.; Solano, E.

    2016-01-01

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems. PMID:27381511

  20. Sampling the potential energy surface of a DNA duplex damaged by a food carcinogen: Force field parameterization by ab initio quantum calculations and conformational searching using molecular mechanics computations

    NASA Astrophysics Data System (ADS)

    Wu, Xiangyang

    1999-07-01

    The heterocyclic amine 2-amino-3-methylimidazo (4, 5-f) quinoline (IQ) is one of a number of carcinogens found in barbecued meat and fish. It induces tumors in mammals and is probably involved in human carcinogenesis, because of great exposure to such food carcinogens. IQ is biochemically activated to a derivative which reacts with DNA to form a covalent adduct. This adduct may deform the DNA and consequently cause a mutation. which may initiate carcinogenesis. To understand this cancer initiating event, it is necessary to obtain atomic resolution structures of the damaged DNA. No such structures are available experimentally due to synthesis difficulties. Therefore, we employ extensive molecular mechanics and dynamics calculations for this purpose. The major IQ-DNA adduct in the specific DNA sequence d(5'G1G2C G3CCA3') - d(5'TGGCGCC3') with IQ modified at G3 is studied. The d(5'G1G2C G3CC3') sequence has recently been shown to be a hot-spot for mutations when IQ modification is at G3. Although this sequence is prone to -2 deletions via a ``slippage mechanism'' even when unmodified, a key question is why IQ increases the mutation frequency of the unmodified DNA by about 104 fold. Is there a structural feature imposed by IQ that is responsible? The molecular mechanics and dynamics program AMBER for nucleic acids with the latest force field was chosen for this work. This force field has been demonstrated to reproduce well the B-DNA structure. However, some parameters, the partial charges, bond lengths and angles, dihedral parameters of the modified residue, are not available in the AMBER database. We parameterized the force field using high level ab initio quantum calculations. We created 800 starting conformations which uniformly sampled in combination at 18° intervals three torsion angles that govern the IQ-DNA orientations, and energy minimized them. The most important structures are abnormal; the IQ damaged guanine is rotated out of its standard B

  1. Quantum optics with ultracold quantum gases: towards the full quantum regime of the light-matter interaction

    NASA Astrophysics Data System (ADS)

    Mekhov, Igor B.; Ritsch, Helmut

    2012-05-01

    Although the study of ultracold quantum gases trapped by light is a prominent direction of modern research, the quantum properties of light were widely neglected in this field. Quantum optics with quantum gases closes this gap and addresses phenomena where the quantum statistical natures of both light and ultracold matter play equally important roles. First, light can serve as a quantum nondemolition probe of the quantum dynamics of various ultracold particles from ultracold atomic and molecular gases to nanoparticles and nanomechanical systems. Second, due to the dynamic light-matter entanglement, projective measurement-based preparation of the many-body states is possible, where the class of emerging atomic states can be designed via optical geometry. Light scattering constitutes such a quantum measurement with controllable measurement back-action. As in cavity-based spin squeezing, the atom number squeezed and Schrödinger cat states can be prepared. Third, trapping atoms inside an optical cavity, one creates optical potentials and forces, which are not prescribed but quantized and dynamical variables themselves. Ultimately, cavity quantum electrodynamics with quantum gases requires a self-consistent solution for light and particles, which enriches the picture of quantum many-body states of atoms trapped in quantum potentials. This will allow quantum simulations of phenomena related to the physics of phonons, polarons, polaritons and other quantum quasiparticles.

  2. Quantum robots and quantum computers

    SciTech Connect

    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.

  3. Quantum Darwinism

    SciTech Connect

    Zurek, Wojciech H

    2008-01-01

    Quantum Darwinism - proliferation, in the environment, of multiple records of selected states of the system (its information-theoretic progeny) - explains how quantum fragility of individual state can lead to classical robustness of their multitude.

  4. Quantum memristors

    DOE PAGES

    Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; ...

    2016-07-06

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantummore » regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.« less

  5. Quantum guidebooks

    NASA Astrophysics Data System (ADS)

    Crease, Robert P.

    2012-06-01

    Fresh from his appearance on the latest Physics World podcast, which examined the enduring popularity of books about quantum mechanics, Robert P Crease surveys the many tour guides to the quantum world.

  6. Logic circuits from zero forcing.

    PubMed

    Burgarth, Daniel; Giovannetti, Vittorio; Hogben, Leslie; Severini, Simone; Young, Michael

    We design logic circuits based on the notion of zero forcing on graphs; each gate of the circuits is a gadget in which zero forcing is performed. We show that such circuits can evaluate every monotone Boolean function. By using two vertices to encode each logical bit, we obtain universal computation. We also highlight a phenomenon of "back forcing" as a property of each function. Such a phenomenon occurs in a circuit when the input of gates which have been already used at a given time step is further modified by a computation actually performed at a later stage. Finally, we show that zero forcing can be also used to implement reversible computation. The model introduced here provides a potentially new tool in the analysis of Boolean functions, with particular attention to monotonicity. Moreover, in the light of applications of zero forcing in quantum mechanics, the link with Boolean functions may suggest a new directions in quantum control theory and in the study of engineered quantum spin systems. It is an open technical problem to verify whether there is a link between zero forcing and computation with contact circuits.

  7. Screening in quantum charged systems

    NASA Astrophysics Data System (ADS)

    Martin, Ph. A.; Gruber, Ch.

    1984-07-01

    For stationary states of quantum charged systems in ν dimensions, ν>=2, it is proven that the reduced-density matrices satisfy a set of sum rules whenever the clustering is faster than |x|-(ν+l). These sum rules, describing the screening properties, are analogous to those previously derived for classical systems. For neutral quantum fluids, it is shown that the clustering cannot be faster than the decay of the force.

  8. Quantum Darwinism

    NASA Astrophysics Data System (ADS)

    Zurek, Wojciech Hubert

    2009-03-01

    Quantum Darwinism describes the proliferation, in the environment, of multiple records of selected states of a quantum system. It explains how the quantum fragility of a state of a single quantum system can lead to the classical robustness of states in their correlated multitude; shows how effective `wave-packet collapse' arises as a result of the proliferation throughout the environment of imprints of the state of the system; and provides a framework for the derivation of Born's rule, which relates the probabilities of detecting states to their amplitudes. Taken together, these three advances mark considerable progress towards settling the quantum measurement problem.

  9. Quantum frames

    NASA Astrophysics Data System (ADS)

    Brown, Matthew J.

    2014-02-01

    The framework of quantum frames can help unravel some of the interpretive difficulties i the foundation of quantum mechanics. In this paper, I begin by tracing the origins of this concept in Bohr's discussion of quantum theory and his theory of complementarity. Engaging with various interpreters and followers of Bohr, I argue that the correct account of quantum frames must be extended beyond literal space-time reference frames to frames defined by relations between a quantum system and the exosystem or external physical frame, of which measurement contexts are a particularly important example. This approach provides superior solutions to key EPR-type measurement and locality paradoxes.

  10. Quantum cheques

    NASA Astrophysics Data System (ADS)

    Moulick, Subhayan Roy; Panigrahi, Prasanta K.

    2016-06-01

    We propose the idea of a quantum cheque scheme, a cryptographic protocol in which any legitimate client of a trusted bank can issue a cheque, that cannot be counterfeited or altered in anyway, and can be verified by a bank or any of its branches. We formally define a quantum cheque and present the first unconditionally secure quantum cheque scheme and show it to be secure against any no-signalling adversary. The proposed quantum cheque scheme can been perceived as the quantum analog of Electronic Data Interchange, as an alternate for current e-Payment Gateways.

  11. Coupled Quantum Fluctuations and Quantum Annealing

    NASA Astrophysics Data System (ADS)

    Hormozi, Layla; Kerman, Jamie

    We study the relative effectiveness of coupled quantum fluctuations, compared to single spin fluctuations, in the performance of quantum annealing. We focus on problem Hamiltonians resembling the the Sherrington-Kirkpatrick model of Ising spin glass and compare the effectiveness of different types of fluctuations by numerically calculating the relative success probabilities and residual energies in fully-connected spin systems. We find that for a small class of instances coupled fluctuations can provide improvement over single spin fluctuations and analyze the properties of the corresponding class. Disclaimer: This research was funded by ODNI, IARPA via MIT Lincoln Laboratory under Air Force Contract No. FA8721-05-C-0002. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of ODNI, IARPA, or the US Government.

  12. Phase transitions and metastability in the distribution of the bipartite entanglement of a large quantum system

    SciTech Connect

    De Pasquale, A.; Facchi, P.; Parisi, G.; Pascazio, S.; Scardicchio, A.

    2010-05-15

    We study the distribution of the Schmidt coefficients of the reduced density matrix of a quantum system in a pure state. By applying general methods of statistical mechanics, we introduce a fictitious temperature and a partition function and translate the problem in terms of the distribution of the eigenvalues of random matrices. We investigate the appearance of two phase transitions, one at a positive temperature, associated with very entangled states, and one at a negative temperature, signaling the appearance of a significant factorization in the many-body wave function. We also focus on the presence of metastable states (related to two-dimensional quantum gravity) and study the finite size corrections to the saddle point solution.

  13. Labor Force

    ERIC Educational Resources Information Center

    Occupational Outlook Quarterly, 2012

    2012-01-01

    The labor force is the number of people ages 16 or older who are either working or looking for work. It does not include active-duty military personnel or the institutionalized population, such as prison inmates. Determining the size of the labor force is a way of determining how big the economy can get. The size of the labor force depends on two…

  14. Nuclear Quantum Gravitation - The Correct Theory

    NASA Astrophysics Data System (ADS)

    Kotas, Ronald

    2016-03-01

    Nuclear Quantum Gravitation provides a clear, definitive Scientific explanation of Gravity and Gravitation. It is harmonious with Newtonian and Quantum Mechanics, and with distinct Scientific Logic. Nuclear Quantum Gravitation has 10 certain, Scientific proofs and 21 more good indications. With this theory the Physical Forces are obviously Unified. See: OBSCURANTISM ON EINSTEIN GRAVITATION? http://www.santilli- Foundation.org/inconsistencies-gravitation.php and Einstein's Theory of Relativity versus Classical Mechanics http://www.newtonphysics.on.ca/einstein/

  15. Quantum coherence versus quantum uncertainty

    NASA Astrophysics Data System (ADS)

    Luo, Shunlong; Sun, Yuan

    2017-08-01

    The notion of measurement is of both foundational and instrumental significance in quantum mechanics, and coherence destroyed by measurements (decoherence) lies at the very heart of quantum to classical transition. Qualitative aspects of this spirit have been widely recognized and analyzed ever since the inception of quantum theory. However, axiomatic and quantitative investigations of coherence are attracting great interest only recently with several figures of merit for coherence introduced [Baumgratz, Cramer, and Plenio, Phys. Rev. Lett. 113, 140401 (2014), 10.1103/PhysRevLett.113.140401]. While these resource theoretic approaches have many appealing and intuitive features, they rely crucially on various notions of incoherent operations which are sophisticated, subtle, and not uniquely defined, as have been critically assessed [Chitambar and Gour, Phys. Rev. Lett. 117, 030401 (2016), 10.1103/PhysRevLett.117.030401]. In this paper, we elaborate on the idea that coherence and quantum uncertainty are dual viewpoints of the same quantum substrate, and address coherence quantification by identifying coherence of a state (with respect to a measurement) with quantum uncertainty of a measurement (with respect to a state). Consequently, coherence measures may be set into correspondence with measures of quantum uncertainty. In particular, we take average quantum Fisher information as a measure of quantum uncertainty, and introduce the corresponding measure of coherence, which is demonstrated to exhibit desirable properties. Implications for interpreting quantum purity as maximal coherence, and quantum discord as minimal coherence, are illustrated.

  16. Quantum entanglement, quantum communication and the limits of quantum computing

    NASA Astrophysics Data System (ADS)

    Ambainis, Andris

    Quantum entanglement is a term describing the quantum correlations between different parts of a quantum system. Quantum information theory has developed sophisticated techniques to quantify and study quantum entanglement. In this thesis, we show how to apply those techniques to problems in quantum algorithms, complexity theory, communication and cryptography. The main results are: (1) quantum communication protocols that are exponentially more efficient that conventional (classical) communication protocols, (2) unconditionally secure quantum protocols for cryptographic problems, (3) a new "quantum adversary" method for proving lower bounds on quantum algorithms, (4) a study of "one clean qubit computation", a model related to the experimental implementation of quantum computers using NMR (nucleo-magnetic resonance) technology.

  17. Quantum mechanics: The subtle pull of emptiness

    SciTech Connect

    Seife, C.

    1997-01-10

    Classic physics dictates that the vacuum is devoid not only of matter but also of energy. But quantum mechanics often seems to depart from common sense. A paper in the Physical Review Letters describes the first successful measurement of the ultimate quantum free lunch: the Casimir force, a pressure exerted by empty space. This paper describes the background and the experiment.

  18. Quantum games as quantum types

    NASA Astrophysics Data System (ADS)

    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

  19. Water's role in the force-induced unfolding of ubiquitin.

    PubMed

    Li, Jingyuan; Fernandez, Julio M; Berne, B J

    2010-11-09

    In atomic force spectroscopic studies of the elastomeric protein ubiquitin, the β-strands 1-5 serve as the force clamp. Simulations show how the rupture force in the force-induced unfolding depends on the kinetics of water molecule insertion into positions where they can eventually form hydrogen bonding bridges with the backbone hydrogen bonds in the force-clamp region. The intrusion of water into this region is slowed down by the hydrophobic shielding effect of carbonaceous groups on the surface residues of β-strands 1-5, which thereby regulates water insertion prior to hydrogen bond breakage. The experiments show that the unfolding of the mechanically stressed protein is nonexponential due to static disorder. Our simulations show that different numbers and/or locations of bridging water molecules give rise to a long-lived distribution of transition states and static disorder. We find that slowing down the translational (not rotational) motions of the water molecules by increasing the mass of their oxygen atoms, which leaves the force field and thereby the equilibrium structure of the solvent unchanged, increases the average rupture force; however, the early stages of the force versus time behavior are very similar for our "normal" and fictitious "heavy" water models. Finally, we construct six mutant systems to regulate the hydrophobic shielding effect of the surface residues in the force-clamp region. The mutations in the two termini of β-sheets 1-5 are found to determine a preference for different unfolding pathways and change mutant's average rupture force.

  20. Non-linear Langmuir waves in a warm quantum plasma

    SciTech Connect

    Dubinov, Alexander E. Kitaev, Ilya N.

    2014-10-15

    A non-linear differential equation describing the Langmuir waves in a warm quantum electron-ion plasma has been derived. Its numerical solutions of the equation show that ordinary electronic oscillations, similar to the classical oscillations, occur along with small-scale quantum Langmuir oscillations induced by the Bohm quantum force.

  1. Measurement-Based and Universal Blind Quantum Computation

    NASA Astrophysics Data System (ADS)

    Broadbent, Anne; Fitzsimons, Joseph; Kashefi, Elham

    Measurement-based quantum computation (MBQC) is a novel approach to quantum computation where the notion of measurement is the main driving force of computation. This is in contrast with the more traditional circuit model which is based on unitary operation. We review here the mathematical model underlying MBQC and the first quantum cryptographic protocol designed using the unique features of MBQC.

  2. Quantum flywheel

    NASA Astrophysics Data System (ADS)

    Levy, Amikam; Diósi, Lajos; Kosloff, Ronnie

    2016-05-01

    In this work we present the concept of a quantum flywheel coupled to a quantum heat engine. The flywheel stores useful work in its energy levels, while additional power is extracted continuously from the device. Generally, the energy exchange between a quantum engine and a quantized work repository is accompanied by heat, which degrades the charging efficiency. Specifically when the quantum harmonic oscillator acts as a work repository, quantum and thermal fluctuations dominate the dynamics. Quantum monitoring and feedback control are applied to the flywheel in order to reach steady state and regulate its operation. To maximize the charging efficiency one needs a balance between the information gained by measuring the system and the information fed back to the system. The dynamics of the flywheel are described by a stochastic master equation that accounts for the engine, the external driving, the measurement, and the feedback operations.

  3. Quantifying Quantumness

    NASA Astrophysics Data System (ADS)

    Braun, Daniel; Giraud, Olivier; Braun, Peter A.

    2010-03-01

    We introduce and study a measure of ``quantumness'' of a quantum state based on its Hilbert-Schmidt distance from the set of classical states. ``Classical states'' were defined earlier as states for which a positive P-function exists, i.e. they are mixtures of coherent states [1]. We study invariance properties of the measure, upper bounds, and its relation to entanglement measures. We evaluate the quantumness of a number of physically interesting states and show that for any physical system in thermal equilibrium there is a finite critical temperature above which quantumness vanishes. We then use the measure for identifying the ``most quantum'' states. Such states are expected to be potentially most useful for quantum information theoretical applications. We find these states explicitly for low-dimensional spin-systems, and show that they possess beautiful, highly symmetric Majorana representations. [4pt] [1] Classicality of spin states, Olivier Giraud, Petr Braun, and Daniel Braun, Phys. Rev. A 78, 042112 (2008)

  4. Casimir force between integrable and chaotic pistons

    SciTech Connect

    Alvarez, Ezequiel; Mazzitelli, Francisco D.; Wisniacki, Diego A.; Monastra, Alejandro G.

    2010-11-15

    We have computed numerically the Casimir force between two identical pistons inside a very long cylinder, considering different shapes for the pistons. The pistons can be considered quantum billiards, whose spectrum determines the vacuum force. The smooth part of the spectrum fixes the force at short distances and depends only on geometric quantities like the area or perimeter of the piston. However, correcting terms to the force, coming from the oscillating part of the spectrum which is related to the classical dynamics of the billiard, could be qualitatively different for classically integrable or chaotic systems. We have performed a detailed numerical analysis of the corresponding Casimir force for pistons with regular and chaotic classical dynamics. For a family of stadium billiards, we have found that the correcting part of the Casimir force presents a sudden change in the transition from regular to chaotic geometries. This suggests that there could be signatures of quantum chaos in the Casimir effect.

  5. Polarization effects in molecular mechanical force fields

    PubMed Central

    Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei

    2014-01-01

    The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component—polarization energy—and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. PMID:21828594

  6. Quantum mechanical generalization of the balistic electron wind theory

    NASA Astrophysics Data System (ADS)

    Lacina, A.

    1980-06-01

    The Fiks' quasiclassical theory of the electron wind force is quantum mechanically generalized. Within the framework of this generalization the space dependence of the electron wind force is calculated in the vicinity of an interface between two media. It is found that quantum corrections may be comparable with or even greater than corresponding quasiclassical values.

  7. Force cycles and force chains.

    PubMed

    Tordesillas, Antoinette; Walker, David M; Lin, Qun

    2010-01-01

    We examine the coevolution of N cycles and force chains as part of a broader study which is designed to quantitatively characterize the role of the laterally supporting contact network to the evolution of force chains. Here, we elucidate the rheological function of these coexisting structures, especially in the lead up to failure. In analogy to force chains, we introduce the concept of force cycles: N cycles whose contacts each bear above average force. We examine their evolution around force chains in a discrete element simulation of a dense granular material under quasistatic biaxial loading. Three-force cycles are shown to be stabilizing structures that inhibit relative particle rotations and provide strong lateral support to force chains. These exhibit distinct behavior from other cycles. Their population decreases rapidly during the initial stages of the strain-hardening regime-a trend that is suddenly interrupted and reversed upon commencement of force chain buckling prior to peak shear stress. Results suggest that the three-force cycles are called upon for reinforcements to ward off failure via shear banding. Ultimately though, the resistance to buckling proves futile; buckling wins under the combined effects of dilatation and increasing compressive load. The sudden increase in three-force cycles may thus be viewed as an indicator of imminent failure via shear bands.

  8. Quantum Dots

    NASA Astrophysics Data System (ADS)

    Tartakovskii, Alexander

    2012-07-01

    Part I. Nanostructure Design and Structural Properties of Epitaxially Grown Quantum Dots and Nanowires: 1. Growth of III/V semiconductor quantum dots C. Schneider, S. Hofling and A. Forchel; 2. Single semiconductor quantum dots in nanowires: growth, optics, and devices M. E. Reimer, N. Akopian, M. Barkelid, G. Bulgarini, R. Heeres, M. Hocevar, B. J. Witek, E. Bakkers and V. Zwiller; 3. Atomic scale analysis of self-assembled quantum dots by cross-sectional scanning tunneling microscopy and atom probe tomography J. G. Keizer and P. M. Koenraad; Part II. Manipulation of Individual Quantum States in Quantum Dots Using Optical Techniques: 4. Studies of the hole spin in self-assembled quantum dots using optical techniques B. D. Gerardot and R. J. Warburton; 5. Resonance fluorescence from a single quantum dot A. N. Vamivakas, C. Matthiesen, Y. Zhao, C.-Y. Lu and M. Atature; 6. Coherent control of quantum dot excitons using ultra-fast optical techniques A. J. Ramsay and A. M. Fox; 7. Optical probing of holes in quantum dot molecules: structure, symmetry, and spin M. F. Doty and J. I. Climente; Part III. Optical Properties of Quantum Dots in Photonic Cavities and Plasmon-Coupled Dots: 8. Deterministic light-matter coupling using single quantum dots P. Senellart; 9. Quantum dots in photonic crystal cavities A. Faraon, D. Englund, I. Fushman, A. Majumdar and J. Vukovic; 10. Photon statistics in quantum dot micropillar emission M. Asmann and M. Bayer; 11. Nanoplasmonics with colloidal quantum dots V. Temnov and U. Woggon; Part IV. Quantum Dot Nano-Laboratory: Magnetic Ions and Nuclear Spins in a Dot: 12. Dynamics and optical control of an individual Mn spin in a quantum dot L. Besombes, C. Le Gall, H. Boukari and H. Mariette; 13. Optical spectroscopy of InAs/GaAs quantum dots doped with a single Mn atom O. Krebs and A. Lemaitre; 14. Nuclear spin effects in quantum dot optics B. Urbaszek, B. Eble, T. Amand and X. Marie; Part V. Electron Transport in Quantum Dots Fabricated by

  9. Dissipative quantum computing with open quantum walks

    SciTech Connect

    Sinayskiy, Ilya; Petruccione, Francesco

    2014-12-04

    An open quantum walk approach to the implementation of a dissipative quantum computing scheme is presented. The formalism is demonstrated for the example of an open quantum walk implementation of a 3 qubit quantum circuit consisting of 10 gates.

  10. Ultrasonic Force Microscopies

    NASA Astrophysics Data System (ADS)

    Kolosov, Oleg; Briggs, Andrew

    Ultrasonic Force Microscopy, or UFM, allows combination of two apparently mutually exclusive requirements for the nanomechanical probe—high stiffness for the efficient indentation and high mechanical compliance that brings force sensitivity. Somewhat inventively, UFM allows to combine these two virtues in the same cantilever by using indention of the sample at high frequency, when cantilever is very rigid, but detecting the result of this indention at much lower frequency. That is made possible due to the extreme nonlinearity of the nanoscale tip-surface junction force-distance dependence, that acts as "mechanical diode" detecting ultrasound in AFM. After introducing UFM principles, we discuss features of experimental UFM implementation, and the theory of contrast in this mode, progressing to quantitative measurements of contact stiffness. A variety of UFM applications ranging from semiconductor quantum nanostructures, graphene, very large scale integrated circuits, and reinforced ceramics to polymer composites and biological materials is presented via comprehensive imaging gallery accompanied by the guidance for the optimal UFM measurements of these materials. We also address effects of adhesion and topography on the elasticity imaging and the approaches for reducing artifacts connected with these effects. This is complemented by another extremely useful feature of UFM—ultrasound induced superlubricity that allows damage free imaging of materials ranging from stiff solid state devices and graphene to biological materials. Finally, we proceed to the exploration of time-resolved nanoscale phenomena using nonlinear mixing of multiple vibration frequencies in ultrasonic AFM—Heterodyne Force Microscopy, or HFM, that also include mixing of ultrasonic vibration with other periodic physical excitations, eg. electrical, photothermal, etc. Significant section of the chapter analyzes the ability of UFM and HFM to detect subsurface mechanical inhomogeneities, as well as

  11. Quantum computer games: quantum minesweeper

    NASA Astrophysics Data System (ADS)

    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.

  12. Quantum ratchets for quantum communication with optical superlattices

    SciTech Connect

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

    2007-11-15

    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.

  13. Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method.

    PubMed

    Lesage, Adrien; Lelièvre, Tony; Stoltz, Gabriel; Hénin, Jérôme

    2016-12-27

    We report a theoretical description and numerical tests of the extended-system adaptive biasing force method (eABF), together with an unbiased estimator of the free energy surface from eABF dynamics. Whereas the original ABF approach uses its running estimate of the free energy gradient as the adaptive biasing force, eABF is built on the idea that the exact free energy gradient is not necessary for efficient exploration, and that it is still possible to recover the exact free energy separately with an appropriate estimator. eABF does not directly bias the collective coordinates of interest, but rather fictitious variables that are harmonically coupled to them; therefore is does not require second derivative estimates, making it easily applicable to a wider range of problems than ABF. Furthermore, the extended variables present a smoother, coarse-grain-like sampling problem on a mollified free energy surface, leading to faster exploration and convergence. We also introduce CZAR, a simple, unbiased free energy estimator from eABF trajectories. eABF/CZAR converges to the physical free energy surface faster than standard ABF for a wide range of parameters.

  14. Quantum microbiology.

    PubMed

    Trevors, J T; Masson, L

    2011-01-01

    During his famous 1943 lecture series at Trinity College Dublin, the reknown physicist Erwin Schrodinger discussed the failure and challenges of interpreting life by classical physics alone and that a new approach, rooted in Quantum principles, must be involved. Quantum events are simply a level of organization below the molecular level. This includes the atomic and subatomic makeup of matter in microbial metabolism and structures, as well as the organic, genetic information code of DNA and RNA. Quantum events at this time do not elucidate, for example, how specific genetic instructions were first encoded in an organic genetic code in microbial cells capable of growth and division, and its subsequent evolution over 3.6 to 4 billion years. However, due to recent technological advances, biologists and physicists are starting to demonstrate linkages between various quantum principles like quantum tunneling, entanglement and coherence in biological processes illustrating that nature has exerted some level quantum control to optimize various processes in living organisms. In this article we explore the role of quantum events in microbial processes and endeavor to show that after nearly 67 years, Schrödinger was prophetic and visionary in his view of quantum theory and its connection with some of the fundamental mechanisms of life.

  15. Quantum Geometry

    NASA Astrophysics Data System (ADS)

    Giesel, Kristina

    The following sections are included: * Canonical Quantization of General Relativity * General Relativity in Connection Variables * Holonomy-Flux Algebra and its Representation(s) * The Ashtekar-Lewandowski Representation and the Kinematical Hilbert Space of LQG * The Quantum Einstein's Equations of Loop Quantum Gravity * Geometric Operators and Their Properties * Summary * References

  16. Quantum metrology

    NASA Technical Reports Server (NTRS)

    Lee, H.; Kok, P.; Dowling, J. P.

    2002-01-01

    This paper addresses the formal equivalence between the Mach-Zehnder interferometer, the Ramsey spectroscope, and a specific quantum logical gate. Based on this equivalence we introduce the quantum Rosetta Stone, and we describe a projective measurement scheme for generating the desired correlations between the interferometric input states in order to achieve Heisenberg-limited sensitivity.

  17. Quantum Algorithms

    NASA Technical Reports Server (NTRS)

    Abrams, D.; Williams, C.

    1999-01-01

    This thesis describes several new quantum algorithms. These include a polynomial time algorithm that uses a quantum fast Fourier transform to find eigenvalues and eigenvectors of a Hamiltonian operator, and that can be applied in cases for which all know classical algorithms require exponential time.

  18. Quantum Finance

    NASA Astrophysics Data System (ADS)

    Baaquie, Belal E.

    2004-11-01

    Financial mathematics is currently almost completely dominated by stochastic calculus. Presenting a completely independent approach, this book applies the mathematical and conceptual formalism of quantum mechanics and quantum field theory (with particular emphasis on the path integral) to the theory of options and to the modeling of interest rates. Many new results, accordingly, emerge from the author's perspective.

  19. Labor Force

    ERIC Educational Resources Information Center

    Occupational Outlook Quarterly, 2010

    2010-01-01

    The labor force is the number of people aged 16 or older who are either working or looking for work. It does not include active-duty military personnel or institutionalized people, such as prison inmates. Quantifying this total supply of labor is a way of determining how big the economy can get. Labor force participation rates vary significantly…

  20. Kadomstev-Petviashvili solitons in quantum plasmas

    NASA Astrophysics Data System (ADS)

    Sahu, Biswajit; Ghosh, Naba Kumar

    2013-01-01

    The propagation of nonlinear waves in a quantum plasma is studied. A quantum magnetohydrodynamic (QHD) model is used to take into account the effects of quantum force associated with the Bohm potential. Using the standard reductive perturbation technique, nonlinear Kadomtsev-Petviashvili (KP) equation is obtained to study the properties of ion acoustic waves (IAWs). For such waves the amplitude of the solitary waves is independent of the quantum parameter H (the ratio of the electron plasmon to electron Fermi energy), whereas the width and energy of the soliton increases with H.

  1. Quantum Computation Toward Quantum Gravity

    NASA Astrophysics Data System (ADS)

    Zizzi, P. A.

    2001-08-01

    The aim of this paper is to enlighten the emerging relevance of Quantum Information Theory in the field of Quantum Gravity. As it was suggested by J. A. Wheeler, information theory must play a relevant role in understanding the foundations of Quantum Mechanics (the "It from bit" proposal). Here we suggest that quantum information must play a relevant role in Quantum Gravity (the "It from qubit" proposal). The conjecture is that Quantum Gravity, the theory which will reconcile Quantum Mechanics with General Relativity, can be formulated in terms of quantum bits of information (qubits) stored in space at the Planck scale. This conjecture is based on the following arguments: a) The holographic principle, b) The loop quantum gravity approach and spin networks, c) Quantum geometry and black hole entropy. From the above arguments, as they stand in the literature, it follows that the edges of spin networks pierce the black hole horizon and excite curvature degrees of freedom on the surface. These excitations are micro-states of Chern-Simons theory and account of the black hole entropy which turns out to be a quarter of the area of the horizon, (in units of Planck area), in accordance with the holographic principle. Moreover, the states which dominate the counting correspond to punctures of spin j = 1/2 and one can in fact visualize each micro-state as a bit of information. The obvious generalization of this result is to consider open spin networks with edges labeled by the spin -1/ 2 representation of SU(2) in a superposed state of spin "on" and spin "down." The micro-state corresponding to such a puncture will be a pixel of area which is "on" and "off" at the same time, and it will encode a qubit of information. This picture, when applied to quantum cosmology, describes an early inflationary universe which is a discrete version of the de Sitter universe.

  2. Quantum decoherence and interlevel relations

    NASA Astrophysics Data System (ADS)

    Crull, Elise M.

    Quantum decoherence is a dynamical process whereby a system's phase relations become delocalized due to interaction and subsequent entanglement with its environment. This delocalization, or decoherence, forces the quantum system into a state that is apparently classical (or apparently an eigenstate) by prodigiously suppressing features that typically give rise to so-called quantum behavior. Thus it has been frequently proposed by physicists and philosophers alike that decoherence explains the dynamical transition from quantum behavior to classical behavior. Statements like this assume the existence of distinct realms, however, and the present thesis is an exploration of the metaphysical consequences of quantum decoherence motivated by the question of the quantum-to-classical transition and interlevel relations: if there are in-principle "classical" and "quantum" levels, what are the relations between them? And if there are no such levels, what follows? Importantly, the following philosophical investigations are carried out by intentionally leaving aside the measurement problem and concerns about particular interpretations of quantum mechanics. Good philosophical work, it is argued, can be done without adopting a specific interpretational framework and without recourse to the measurement problem. After introducing the physics of decoherence and exploring the four canonical models applied to system-environment interactions, it is argued that, ontologically speaking, there exist no levels. This claim---called the "nontological thesis"---exposes as ill-posed questions regarding the transition from the quantum regime to the classical regime and reveals the inappropriateness of interlevel relations (like reduction, supervenience and emergence) operating within metaphysical frameworks. The nontological thesis has further important consequences regarding intralevel relations: not only are there no meaningful ways to carve the world into levels, but there are no meaningful

  3. Quantum mechanics. Mechanically detecting and avoiding the quantum fluctuations of a microwave field.

    PubMed

    Suh, J; Weinstein, A J; Lei, C U; Wollman, E E; Steinke, S K; Meystre, P; Clerk, A A; Schwab, K C

    2014-06-13

    Quantum fluctuations of the light field used for continuous position detection produce stochastic back-action forces and ultimately limit the sensitivity. To overcome this limit, the back-action forces can be avoided by giving up complete knowledge of the motion, and these types of measurements are called "back-action evading" or "quantum nondemolition" detection. We present continuous two-tone back-action evading measurements with a superconducting electromechanical device, realizing three long-standing goals: detection of back-action forces due to the quantum noise of a microwave field, reduction of this quantum back-action noise by 8.5 ± 0.4 decibels (dB), and measurement imprecision of a single quadrature of motion 2.4 ± 0.7 dB below the mechanical zero-point fluctuations. Measurements of this type will find utility in ultrasensitive measurements of weak forces and nonclassical states of motion.

  4. Quantum friction in arbitrarily directed motion

    DOE PAGES

    Klatt, J.; Farías, M. Belen; Dalvit, D. A. R.; ...

    2017-05-30

    In quantum friction, the electromagnetic fluctuation-induced frictional force decelerating an atom which moves past a macroscopic dielectric body, has so far eluded experimental evidence despite more than three decades of theoretical studies. Inspired by the recent finding that dynamical corrections to such an atom's internal dynamics are enhanced by one order of magnitude for vertical motion—compared with the paradigmatic setup of parallel motion—here we generalize quantum friction calculations to arbitrary angles between the atom's direction of motion and the surface in front of which it moves. Motivated by the disagreement between quantum friction calculations based on Markovian quantum master equationsmore » and time-dependent perturbation theory, we carry out our derivations of the quantum frictional force for arbitrary angles by employing both methods and compare them.« less

  5. Quantum friction in arbitrarily directed motion

    NASA Astrophysics Data System (ADS)

    Klatt, J.; Farías, M. Belén; Dalvit, D. A. R.; Buhmann, S. Y.

    2017-05-01

    Quantum friction, the electromagnetic fluctuation-induced frictional force decelerating an atom which moves past a macroscopic dielectric body, has so far eluded experimental evidence despite more than three decades of theoretical studies. Inspired by the recent finding that dynamical corrections to such an atom's internal dynamics are enhanced by one order of magnitude for vertical motion—compared with the paradigmatic setup of parallel motion—we generalize quantum friction calculations to arbitrary angles between the atom's direction of motion and the surface in front of which it moves. Motivated by the disagreement between quantum friction calculations based on Markovian quantum master equations and time-dependent perturbation theory, we carry out our derivations of the quantum frictional force for arbitrary angles by employing both methods and compare them.

  6. Quantum Chaos

    NASA Astrophysics Data System (ADS)

    Casati, Giulio; Chirikov, Boris

    1995-04-01

    Preface; Acknowledgments; Introduction: 1. The legacy of chaos in quantum mechanics G. Casati and B. V. Chirikov; Part I. Classical Chaos and Quantum Localization: 2. Stochastic behaviour of a quantum pendulum under a periodic perturbation G. Casati, B. V. Chirikov, F. M. Izrailev and J. Ford; 3. Quantum dynamics of a nonintegrable system D. R. Grempel, R. E. Prange and S. E. Fishman; 4. Excitation of molecular rotation by periodic microwave pulses. A testing ground for Anderson localization R. Blümel, S. Fishman and U. Smilansky; 5. Localization of diffusive excitation in multi-level systems D. K. Shepelyansky; 6. Classical and quantum chaos for a kicked top F. Haake, M. Kus and R. Scharf; 7. Self-similarity in quantum dynamics L. E. Reichl and L. Haoming; 8. Time irreversibility of classically chaotic quantum dynamics K. Ikeda; 9. Effect of noise on time-dependent quantum chaos E. Ott, T. M. Antonsen Jr and J. D. Hanson; 10. Dynamical localization, dissipation and noise R. F. Graham; 11. Maximum entropy models and quantum transmission in disordered systems J.-L. Pichard and M. Sanquer; 12. Solid state 'atoms' in intense oscillating fields M. S. Sherwin; Part II. Atoms in Strong Fields: 13. Localization of classically chaotic diffusion for hydrogen atoms in microwave fields J. E. Bayfield, G. Casati, I. Guarneri and D. W. Sokol; 14. Inhibition of quantum transport due to 'scars' of unstable periodic orbits R. V. Jensen, M. M. Sanders, M. Saraceno and B. Sundaram; 15. Rubidium Rydberg atoms in strong fields G. Benson, G. Raithel and H. Walther; 16. Diamagnetic Rydberg atom: confrontation of calculated and observed spectra C.-H. Iu, G. R. Welch, M. M. Kash, D. Kleppner, D. Delande and J. C. Gay; 17. Semiclassical approximation for the quantum states of a hydrogen atom in a magnetic field near the ionization limit M. Y. Kuchiev and O. P. Sushkov; 18. The semiclassical helium atom D. Wintgen, K. Richter and G. Tanner; 19. Stretched helium: a model for quantum chaos

  7. Quantum Chaos

    NASA Astrophysics Data System (ADS)

    Casati, Giulio; Chirikov, Boris

    2006-11-01

    Preface; Acknowledgments; Introduction: 1. The legacy of chaos in quantum mechanics G. Casati and B. V. Chirikov; Part I. Classical Chaos and Quantum Localization: 2. Stochastic behaviour of a quantum pendulum under a periodic perturbation G. Casati, B. V. Chirikov, F. M. Izrailev and J. Ford; 3. Quantum dynamics of a nonintegrable system D. R. Grempel, R. E. Prange and S. E. Fishman; 4. Excitation of molecular rotation by periodic microwave pulses. A testing ground for Anderson localization R. Blümel, S. Fishman and U. Smilansky; 5. Localization of diffusive excitation in multi-level systems D. K. Shepelyansky; 6. Classical and quantum chaos for a kicked top F. Haake, M. Kus and R. Scharf; 7. Self-similarity in quantum dynamics L. E. Reichl and L. Haoming; 8. Time irreversibility of classically chaotic quantum dynamics K. Ikeda; 9. Effect of noise on time-dependent quantum chaos E. Ott, T. M. Antonsen Jr and J. D. Hanson; 10. Dynamical localization, dissipation and noise R. F. Graham; 11. Maximum entropy models and quantum transmission in disordered systems J.-L. Pichard and M. Sanquer; 12. Solid state 'atoms' in intense oscillating fields M. S. Sherwin; Part II. Atoms in Strong Fields: 13. Localization of classically chaotic diffusion for hydrogen atoms in microwave fields J. E. Bayfield, G. Casati, I. Guarneri and D. W. Sokol; 14. Inhibition of quantum transport due to 'scars' of unstable periodic orbits R. V. Jensen, M. M. Sanders, M. Saraceno and B. Sundaram; 15. Rubidium Rydberg atoms in strong fields G. Benson, G. Raithel and H. Walther; 16. Diamagnetic Rydberg atom: confrontation of calculated and observed spectra C.-H. Iu, G. R. Welch, M. M. Kash, D. Kleppner, D. Delande and J. C. Gay; 17. Semiclassical approximation for the quantum states of a hydrogen atom in a magnetic field near the ionization limit M. Y. Kuchiev and O. P. Sushkov; 18. The semiclassical helium atom D. Wintgen, K. Richter and G. Tanner; 19. Stretched helium: a model for quantum chaos

  8. Quantum Simulations in Ion Traps

    NASA Astrophysics Data System (ADS)

    Berkeland, Dana

    2007-03-01

    When Richard Feynman famously proposed a quantum computer, his intended application was to simulate quantum dynamical systems. This is a hard problem because as the number of elements of a quantum system linearly increases, the complexity of the equations modeling it grows exponentially. Feynman's proposed solution to this problem was to simulate one quantum mechanical system with another. Such quantum simulators can solve only a limited set of problems, but building one would represent an important milestone in the road to universal quantum computation. At LANL we use an array of strontium ions confined in a linear rf trap to build a multi-body quantum simulator. Each ion simulates a single spin system, while Coulomb and optical forces simulate spin-spin interactions and magnetic fields. This system can simulate the most basic models of condensed matter physics, the Ising model and the Heisenberg XY model, in addition to more complex physical systems. We have modeled the basic interactions in this system and are starting to demonstrate the interactions central to the simulations.

  9. Force sensor

    DOEpatents

    Grahn, Allen R.

    1993-01-01

    A force sensor and related method for determining force components. The force sensor includes a deformable medium having a contact surface against which a force can be applied, a signal generator for generating signals that travel through the deformable medium to the contact surface, a signal receptor for receiving the signal reflected from the contact surface, a generation controller, a reception controller, and a force determination apparatus. The signal generator has one or more signal generation regions for generating the signals. The generation controller selects and activates the signal generation regions. The signal receptor has one or more signal reception regions for receiving signals and for generating detections signals in response thereto. The reception controller selects signal reception regions and detects the detection signals. The force determination apparatus measures signal transit time by timing activation and detection and, optionally, determines force components for selected cross-field intersections. The timer which times by activation and detection can be any means for measuring signal transit time. A cross-field intersection is defined by the overlap of a signal generation region and a signal reception region.

  10. Force sensor

    DOEpatents

    Grahn, A.R.

    1993-05-11

    A force sensor and related method for determining force components is described. The force sensor includes a deformable medium having a contact surface against which a force can be applied, a signal generator for generating signals that travel through the deformable medium to the contact surface, a signal receptor for receiving the signal reflected from the contact surface, a generation controller, a reception controller, and a force determination apparatus. The signal generator has one or more signal generation regions for generating the signals. The generation controller selects and activates the signal generation regions. The signal receptor has one or more signal reception regions for receiving signals and for generating detections signals in response thereto. The reception controller selects signal reception regions and detects the detection signals. The force determination apparatus measures signal transit time by timing activation and detection and, optionally, determines force components for selected cross-field intersections. The timer which times by activation and detection can be any means for measuring signal transit time. A cross-field intersection is defined by the overlap of a signal generation region and a signal reception region.

  11. Practical quantum coin flipping

    NASA Astrophysics Data System (ADS)

    Pappa, Anna; Chailloux, André; Diamanti, Eleni; Kerenidis, Iordanis

    2011-11-01

    We show that in the unconditional security model, a single quantum strong coin flip with security guarantees that are strictly better than in any classical protocol is possible to implement with current technology. Our protocol takes into account all aspects of an experimental implementation, including losses, multiphoton pulses emitted by practical photon sources, channel noise, detector dark counts, and finite quantum efficiency. We calculate the abort probability when both players are honest, as well as the probability of one player forcing his desired outcome. For a channel length up to 21 km and commonly used parameter values, we can achieve honest abort and cheating probabilities that are better than in any classical protocol. Our protocol is, in principle, implementable using attenuated laser pulses, with no need for entangled photons or any other specific resources.

  12. Smoothed quantum-classical states in time-irreversible hybrid dynamics

    NASA Astrophysics Data System (ADS)

    Budini, Adrián A.

    2017-09-01

    We consider a quantum system continuously monitored in time which in turn is coupled to an arbitrary dissipative classical system (diagonal reduced density matrix). The quantum and classical dynamics can modify each other, being described by an arbitrary time-irreversible hybrid Lindblad equation. Given a measurement trajectory, a conditional bipartite stochastic state can be inferred by taking into account all previous recording information (filtering). Here, we demonstrate that the joint quantum-classical state can also be inferred by taking into account both past and future measurement results (smoothing). The smoothed hybrid state is estimated without involving information from unobserved measurement channels. Its average over recording realizations recovers the joint time-irreversible behavior. As an application we consider a fluorescent system monitored by an inefficient photon detector. This feature is taken into account through a fictitious classical two-level system. The average purity of the smoothed quantum state increases over that of the (mixed) state obtained from the standard quantum jump approach.

  13. Archimedes force on Casimir apparatus

    NASA Astrophysics Data System (ADS)

    Shevchenko, Vladimir; Shevrin, Efim

    2016-08-01

    This paper addresses a problem of Casimir apparatus in dense medium, put in weak gravitational field. The falling of the apparatus has to be governed by the equivalence principle with proper account for contributions to the weight of the apparatus from its material part and from distorted quantum fields. We discuss general expression for the corresponding force in metric with cylindrical symmetry. By way of example, we compute explicit expression for Archimedes force, acting on the Casimir apparatus of finite size, immersed into thermal bath of free scalar field. It is shown that besides universal term, proportional to the volume of the apparatus, there are non-universal quantum corrections, depending on the boundary conditions.

  14. Archimedes force on Casimir apparatus

    NASA Astrophysics Data System (ADS)

    Shevchenko, V.; Shevrin, E.

    2016-11-01

    The talk addresses a problem of Casimir apparatus in weak gravitational field, surrounded by a dense medium. The falling of the apparatus has to be governed by the equivalence principle, taking into account proper contributions to the weight of the apparatus from its material part and from distorted quantum fields. We discuss general ex pression for the corresponding force in terms of the effective action. By way of example we compute explicit expression for Archimedes force, acting on the Casimir apparatus of finite size, immersed into thermal bath of free scalar field. It is shown that besides universal term, proportional to the volume of the apparatus, there are non-universal quantum corrections, depending on the boundary conditions.

  15. No-Nonsense Casimir Force

    NASA Astrophysics Data System (ADS)

    Herdegen, A.

    2001-01-01

    Two thin conducting, electrically neutral, parallel plates forming an isolated system in vacuum exert attracting force on each other, whose origin is the quantum electrodynamical interaction. This theoretical hypothesis, known as Casimir effect, has been also confirmed experimentally. Despite long history of the subject, no completely convincing theoretical analysis of this effect appears in the literature. Here we discuss the effect (for the scalar field) anew, on a revised physical and mathematical basis. Standard, but advanced methods of relativistic quantum theory are used. No anomalous features of the conventional approaches appear. The Casimir quantitative prediction for the force is shown to constitute the leading asymptotic term, for large separation of the plates, of the full, model-dependent expression.

  16. Superconducting Qubits as Mechanical Quantum Engines

    NASA Astrophysics Data System (ADS)

    Sachtleben, Kewin; Mazon, Kahio T.; Rego, Luis G. C.

    2017-09-01

    We propose the equivalence of superconducting qubits with a pistonlike mechanical quantum engine. The work reports a study on the nature of the nonequilibrium work exchanged with the quantum-nonadiabatic working medium, which is modeled as a multilevel coupled quantum well system subject to an external control parameter. The quantum dynamics is solved for arbitrary control protocols. It is shown that the work output has two components: one that depends instantaneously on the level populations and another that is due to the quantum coherences built in the system. The nonadiabatic coherent dynamics of the quantum engine gives rise to a resistance (friction) force that decreases the work output. We consider the functional equivalence of such a device and a rf-SQUID flux qubit.

  17. Giant vacuum forces via transmission lines

    PubMed Central

    Shahmoon, Ephraim; Mazets, Igor; Kurizki, Gershon

    2014-01-01

    Quantum electromagnetic fluctuations induce forces between neutral particles, known as the van der Waals and Casimir interactions. These fundamental forces, mediated by virtual photons from the vacuum, play an important role in basic physics and chemistry and in emerging technologies involving, e.g., microelectromechanical systems or quantum information processing. Here we show that these interactions can be enhanced by many orders of magnitude upon changing the character of the mediating vacuum modes. By considering two polarizable particles in the vicinity of any standard electric transmission line, along which photons can propagate in one dimension, we find a much stronger and longer-range interaction than in free space. This enhancement may have profound implications on many-particle and bulk systems and impact the quantum technologies mentioned above. The predicted giant vacuum force is estimated to be measurable in a coplanar waveguide line. PMID:25002503

  18. Quantum Baseball.

    ERIC Educational Resources Information Center

    Peterson, Ivars

    1989-01-01

    An analogy from the game of baseball can be used to examine the philosophy involved in statistics surrounding quantum mechanical events. The "Strong Baseball Principle" is proposed and discussed. (CW)

  19. Quantum computers.

    PubMed

    Ladd, T D; Jelezko, F; Laflamme, R; Nakamura, Y; Monroe, C; O'Brien, J L

    2010-03-04

    Over the past several decades, quantum information science has emerged to seek answers to the question: can we gain some advantage by storing, transmitting and processing information encoded in systems that exhibit unique quantum properties? Today it is understood that the answer is yes, and many research groups around the world are working towards the highly ambitious technological goal of building a quantum computer, which would dramatically improve computational power for particular tasks. A number of physical systems, spanning much of modern physics, are being developed for quantum computation. However, it remains unclear which technology, if any, will ultimately prove successful. Here we describe the latest developments for each of the leading approaches and explain the major challenges for the future.

  20. Controlled Quantum Packets

    NASA Technical Reports Server (NTRS)

    DeMartino, Salvatore; DeSiena, Silvio

    1996-01-01

    We look at time evolution of a physical system from the point of view of dynamical control theory. Normally we solve motion equation with a given external potential and we obtain time evolution. Standard examples are the trajectories in classical mechanics or the wave functions in Quantum Mechanics. In the control theory, we have the configurational variables of a physical system, we choose a velocity field and with a suited strategy we force the physical system to have a well defined evolution. The evolution of the system is the 'premium' that the controller receives if he has adopted the right strategy. The strategy is given by well suited laboratory devices. The control mechanisms are in many cases non linear; it is necessary, namely, a feedback mechanism to retain in time the selected evolution. Our aim is to introduce a scheme to obtain Quantum wave packets by control theory. The program is to choose the characteristics of a packet, that is, the equation of evolution for its centre and a controlled dispersion, and to give a building scheme from some initial state (for example a solution of stationary Schroedinger equation). It seems natural in this view to use stochastic approach to Quantum Mechanics, that is, Stochastic Mechanics [S.M.]. It is a quantization scheme different from ordinary ones only formally. This approach introduces in quantum theory the whole mathematical apparatus of stochastic control theory. Stochastic Mechanics, in our view, is more intuitive when we want to study all the classical-like problems. We apply our scheme to build two classes of quantum packets both derived generalizing some properties of coherent states.

  1. Quantum Metaphotonics

    DTIC Science & Technology

    2016-03-24

    oxide layer that is between the indium island and gold contacts. This forms a tunnel barrier for electrons. As the temperature is decreased... islands . Low densities of indium islands have been shown to increase the photoluminescence of an ensemble of InAs quantum dots. Indium islands have also...we investigated self-assembled MBE grown indium plasmonic nanostructures, or indium islands . While quantum dots degrade more significantly as they

  2. Quantum Locality?

    NASA Astrophysics Data System (ADS)

    Stapp, Henry P.

    2012-05-01

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

  3. Scanning Quantum Dot Microscopy

    NASA Astrophysics Data System (ADS)

    Wagner, Christian; Green, Matthew F. B.; Leinen, Philipp; Deilmann, Thorsten; Krüger, Peter; Rohlfing, Michael; Temirov, Ruslan; Tautz, F. Stefan

    2015-07-01

    We introduce a scanning probe technique that enables three-dimensional imaging of local electrostatic potential fields with subnanometer resolution. Registering single electron charging events of a molecular quantum dot attached to the tip of an atomic force microscope operated at 5 K, equipped with a qPlus tuning fork, we image the quadrupole field of a single molecule. To demonstrate quantitative measurements, we investigate the dipole field of a single metal adatom adsorbed on a metal surface. We show that because of its high sensitivity the technique can probe electrostatic potentials at large distances from their sources, which should allow for the imaging of samples with increased surface roughness.

  4. Quantum correlations and distinguishability of quantum states

    NASA Astrophysics Data System (ADS)

    Spehner, Dominique

    2014-07-01

    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.

  5. Quantum technology: the second quantum revolution.

    PubMed

    Dowling, Jonathan P; Milburn, Gerard J

    2003-08-15

    We are currently in the midst of a second quantum revolution. The first quantum revolution gave us new rules that govern physical reality. The second quantum revolution will take these rules and use them to develop new technologies. In this review we discuss the principles upon which quantum technology is based and the tools required to develop it. We discuss a number of examples of research programs that could deliver quantum technologies in coming decades including: quantum information technology, quantum electromechanical systems, coherent quantum electronics, quantum optics and coherent matter technology.

  6. Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Commins, Eugene D.

    2014-10-01

    Preface; 1. Introduction; 2. Mathematical preliminaries; 3. The rules of quantum mechanics; 4. The connection between the fundamental rules and wave mechanics; 5. Further illustrations of the rules of quantum mechanics; 6. Further developments in one-dimensional wave mechanics; 7. The theory of angular momentum; 8. Wave mechanics in three dimensions: hydrogenic atoms; 9. Time-independent approximations for bound state problems; 10. Applications of static perturbation theory; 11. Identical particles; 12. Atomic structure; 13. Molecules; 14. The stability of matter; 15. Photons; 16. Interaction of non-relativistic charged particles and radiation; 17. Further topics in perturbation theory; 18. Scattering; 19. Special relativity and quantum mechanics: the Klein-Gordon equation; 20. The Dirac equation; 21. Interaction of a relativistic spin 1/2 particle with an external electromagnetic field; 22. The Dirac field; 23. Interaction between relativistic electrons, positrons, and photons; 24. The quantum mechanics of weak interactions; 25. The quantum measurement problem; Appendix A: useful inequalities for quantum mechanics; Appendix B: Bell's inequality; Appendix C: spin of the photon: vector spherical waves; Works cited; Bibliography; Index.

  7. Forced Snaking

    NASA Astrophysics Data System (ADS)

    Ponedel, Benjamin; Knobloch, Edgar

    2016-11-01

    We study spatial localization in the real subcritical Ginzburg-Landau equation ut =m0 u +m1 cos2/π l x u +uxx +d | u | 2 u -| u | 4 u with spatially periodic forcing. When d > 0 and m1 = 0 this equation exhibits bistability between the trivial state u = 0 and a homogeneous nontrivial state u =u0 with stationary localized structures which accumulate at the Maxwell point m0 = - 3d2 / 16 . When spatial forcing is included its wavelength is imprinted on u0 creating conditions favorable to front pinning and hence spatial localization. We use numerical continuation to show that under appropriate conditions such forcing generates a sequence of localized states organized within a snakes-and-ladders structure centered on the Maxwell point, and refer to this phenomenon as forced snaking. We determine the stability properties of these states and show that longer lengthscale forcing leads to stationary trains consisting of a finite number of strongly localized, weakly interacting pulses exhibiting foliated snaking.

  8. Quantum model for entropic springs

    NASA Astrophysics Data System (ADS)

    Wang, Chiao-Hsuan; Taylor, Jacob M.

    2016-06-01

    Motivated by understanding the emergence of thermodynamic restoring forces and oscillations, we develop a quantum-mechanical model of a bath of spins coupled to the elasticity of a material. We show our model reproduces the behavior of a variety of entropic springs while enabling investigation of nonequilibrium resonator states in the quantum domain. We find our model emerges naturally in disordered elastic media, such as glasses, and is an additional expected effect in systems with anomalous specific heat and 1 /f noise at low temperatures due to two-level systems that fluctuate.

  9. Quantum Particles From Quantum Information

    NASA Astrophysics Data System (ADS)

    Görnitz, T.; Schomäcker, U.

    2012-08-01

    Many problems in modern physics demonstrate that for a fundamental entity a more general conception than quantum particles or quantum fields are necessary. These concepts cannot explain the phenomena of dark energy or the mind-body-interaction. Instead of any kind of "small elementary building bricks", the Protyposis, an abstract and absolute quantum information, free of special denotation and open for some purport, gives the solution in the search for a fundamental substance. However, as long as at least relativistic particles are not constructed from the Protyposis, such an idea would remain in the range of natural philosophy. Therefore, the construction of relativistic particles without and with rest mass from quantum information is shown.

  10. Gravitationally induced quantum transitions

    NASA Astrophysics Data System (ADS)

    Landry, A.; Paranjape, M. B.

    2016-06-01

    In this paper, we calculate the probability for resonantly inducing transitions in quantum states due to time-dependent gravitational perturbations. Contrary to common wisdom, the probability of inducing transitions is not infinitesimally small. We consider a system of ultracold neutrons, which are organized according to the energy levels of the Schrödinger equation in the presence of the Earth's gravitational field. Transitions between energy levels are induced by an oscillating driving force of frequency ω . The driving force is created by oscillating a macroscopic mass in the neighborhood of the system of neutrons. The neutron lifetime is approximately 880 sec while the probability of transitions increases as t2. Hence, the optimal strategy is to drive the system for two lifetimes. The transition amplitude then is of the order of 1.06 ×10-5, and hence with a million ultracold neutrons, one should be able to observe transitions.

  11. On the fundamental role of dynamics in quantum physics

    NASA Astrophysics Data System (ADS)

    Hofmann, Holger F.

    2016-05-01

    Quantum theory expresses the observable relations between physical properties in terms of probabilities that depend on the specific context described by the "state" of a system. However, the laws of physics that emerge at the macroscopic level are fully deterministic. Here, it is shown that the relation between quantum statistics and deterministic dynamics can be explained in terms of ergodic averages over complex valued probabilities, where the fundamental causality of motion is expressed by an action that appears as the phase of the complex probability multiplied with the fundamental constant ħ. Importantly, classical physics emerges as an approximation of this more fundamental theory of motion, indicating that the assumption of a classical reality described by differential geometry is merely an artefact of an extrapolation from the observation of macroscopic dynamics to a fictitious level of precision that does not exist within our actual experience of the world around us. It is therefore possible to completely replace the classical concepts of trajectories with the more fundamental concept of action phase probabilities as a universally valid description of the deterministic causality of motion that is observed in the physical world.

  12. Decoherence and quantum-classical master equation dynamics.

    PubMed

    Grunwald, Robbie; Kapral, Raymond

    2007-03-21

    The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.

  13. Quantum Computing for Quantum Chemistry

    DTIC Science & Technology

    2010-09-01

    random walks as the decoherence became strong. Recent experiments on photosynthetic light -harvesting complexes observed long-lived excitonic coherences...by the light -harvesting complex. In Environment-assisted quantum walks in energy transfer of photosynthetic complexes, J. Chem. Phys. 129 (2008...a decohered quantum walk. Motivated by the experiments on the Fenna-Matthews-Olson (FMO) light -harvesting complex of green sulfur bacteria, we

  14. Quantum Transmemetic Intelligence

    NASA Astrophysics Data System (ADS)

    Piotrowski, Edward W.; Sładkowski, Jan

    The following sections are included: * Introduction * A Quantum Model of Free Will * Quantum Acquisition of Knowledge * Thinking as a Quantum Algorithm * Counterfactual Measurement as a Model of Intuition * Quantum Modification of Freud's Model of Consciousness * Conclusion * Acknowledgements * References

  15. Quantum Physics for Beginners.

    ERIC Educational Resources Information Center

    Strand, J.

    1981-01-01

    Suggests a new approach for teaching secondary school quantum physics. Reviews traditional approaches and presents some characteristics of the three-part "Quantum Physics for Beginners" project, including: quantum physics, quantum mechanics, and a short historical survey. (SK)

  16. Quantum Physics for Beginners.

    ERIC Educational Resources Information Center

    Strand, J.

    1981-01-01

    Suggests a new approach for teaching secondary school quantum physics. Reviews traditional approaches and presents some characteristics of the three-part "Quantum Physics for Beginners" project, including: quantum physics, quantum mechanics, and a short historical survey. (SK)

  17. Introduction to Quantum Simulation

    NASA Technical Reports Server (NTRS)

    Williams, Colin P.

    2005-01-01

    This viewgraph presentation addresses the problem of efficiently simulating the evolution of a quantum system. The contents include: 1) Quantum Simulation; 2) Extracting Answers from Quantum Simulations; 3) Quantum Fourier Transform; 4) Eigenvalue Estimation; 5) Fermionic Simulations.

  18. Quantum Communication and Quantum Multivariate Polynomial Interpolation

    NASA Astrophysics Data System (ADS)

    Diep, Do Ngoc; Giang, Do Hoang

    2017-09-01

    The paper is devoted to the problem of multivariate polynomial interpolation and its application to quantum secret sharing. We show that using quantum Fourier transform one can produce the protocol for quantum secret sharing distribution.

  19. Experimental quantum channel simulation

    NASA Astrophysics Data System (ADS)

    Lu, He; Liu, Chang; Wang, Dong-Sheng; Chen, Luo-Kan; Li, Zheng-Da; Yao, Xing-Can; Li, Li; Liu, Nai-Le; Peng, Cheng-Zhi; Sanders, Barry C.; Chen, Yu-Ao; Pan, Jian-Wei

    2017-04-01

    Quantum simulation is of great importance in quantum information science. Here, we report an experimental quantum channel simulator imbued with an algorithm for imitating the behavior of a general class of quantum systems. The reported quantum channel simulator consists of four single-qubit gates and one controlled-not gate. All types of quantum channels can be decomposed by the algorithm and implemented on this device. We deploy our system to simulate various quantum channels, such as quantum-noise channels and weak quantum measurement. Our results advance experimental quantum channel simulation, which is integral to the goal of quantum information processing.

  20. Intermolecular forces.

    PubMed

    Buckingham, A D

    1975-11-06

    The nature of molecular interactions is examined. Intermolecular forces are divided into long-range and short-range components; the former operate at distances where the effects of electron exchange are negligible and decrease as an inverse power of the separation. The long-range interactions may be subdividied into electrostatic, induction and dispersion contributions, where the electrostatic component is the interaction of the permanent charge distributions and the others originate in the fluctuations in the distributions. Typical magnitudes of the various contributions are given. The forces between macroscopic bodies are briefly considered, as are the effects of a medium. Some of the manifestations of molecular interactions are discussed.

  1. Quantum hydrodynamics

    NASA Astrophysics Data System (ADS)

    Tsubota, Makoto; Kobayashi, Michikazu; Takeuchi, Hiromitsu

    2013-01-01

    Quantum hydrodynamics in superfluid helium and atomic Bose-Einstein condensates (BECs) has been recently one of the most important topics in low temperature physics. In these systems, a macroscopic wave function (order parameter) appears because of Bose-Einstein condensation, which creates quantized vortices. Turbulence consisting of quantized vortices is called quantum turbulence (QT). The study of quantized vortices and QT has increased in intensity for two reasons. The first is that recent studies of QT are considerably advanced over older studies, which were chiefly limited to thermal counterflow in 4He, which has no analog with classical traditional turbulence, whereas new studies on QT are focused on a comparison between QT and classical turbulence. The second reason is the realization of atomic BECs in 1995, for which modern optical techniques enable the direct control and visualization of the condensate and can even change the interaction; such direct control is impossible in other quantum condensates like superfluid helium and superconductors. Our group has made many important theoretical and numerical contributions to the field of quantum hydrodynamics of both superfluid helium and atomic BECs. In this article, we review some of the important topics in detail. The topics of quantum hydrodynamics are diverse, so we have not attempted to cover all these topics in this article. We also ensure that the scope of this article does not overlap with our recent review article (arXiv:1004.5458), “Quantized vortices in superfluid helium and atomic Bose-Einstein condensates”, and other review articles.

  2. Combining configurational energies and forces for molecular force field optimization

    NASA Astrophysics Data System (ADS)

    Vlcek, Lukas; Sun, Weiwei; Kent, Paul R. C.

    2017-10-01

    While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

  3. Casimir Forces On A Silicon Micromechanical Chip

    SciTech Connect

    Zou, J.; Marset, zsolt; Rodriguez, A.W.; Reid, M. T.H.; McCauley, A. P.; Kravchenko, Ivan I; Bao, Y.; Johnson, S. G.; Chan, Ho Bun

    2013-01-01

    Quantum fluctuations give rise to van der Waals and Casimir forces that dominate the interaction between electrically neutral objects at sub-micron separations. Under the trend of miniaturization, such quantum electrodynamical effects are expected to play an important role in micro- and nano-mechanical devices. Nevertheless, so far the Casimir force has been experimentally observed only in situations involving an external object manually positioned close to a micromechanical element on a silicon chip. Here, we demonstrate the Casimir effect between two silicon components on the same substrate. In addition to providing an integrated and compact platform for Casimir force measurements, this scheme also opens the possibility of tailoring the Casimir force using lithographically defined components of non-conventional shapes on a single micromechanical chip.

  4. Quantum Vacuum Pathway Theory

    NASA Astrophysics Data System (ADS)

    Habegger, Eric John

    2005-02-01

    It is theorized that the quantum vacuum is a random electromagnetic field that permeates the universe. It will be shown that acceleration between a quark and a random electromagnetic energy field is an analog of the reaction between a charge moving at constant velocity with respect to an organized electromagnetic field. The difference is that with a quark any natural perpendicular deflection during that motion, as predicted by Lorentz, is contained by the strong force, which results in a change in the angular momentum of the spin of a quark. The first derivative of the equations of motion of charges in an organized electromagnetic field may be used when applied to a random electromagnetic field to invoke the same fields modeled by Maxwell's equations. Mass is intimately bound up with a quark's spin angular momentum and the energy for that increase comes directly from the local field. The underlying randomness of the local field normally remains intact through these energy exchanges but it is speculated that in a quantum entanglement, an absolute level of order is imposed on the field along a path between two particles. This causes the non local effects seen in quantum entanglement. The mechanism that may cause this effect is discussed and a simple experiment is proposed that can test the hypothesis. Also discussed are new theoretical constructs for electromagnetic radiation, mass, the skin effect, self-inductance, superposition, and gravity. The emphasis will be on an intuitive and logical approach more than a mathematical approach.

  5. Quantum walk computation

    SciTech Connect

    Kendon, Viv

    2014-12-04

    Quantum versions of random walks have diverse applications that are motivating experimental implementations as well as theoretical studies. Recent results showing quantum walks are “universal for quantum computation” relate to algorithms, to be run on quantum computers. We consider whether an experimental implementation of a quantum walk could provide useful computation before we have a universal quantum computer.

  6. Efficient quantum circuit implementation of quantum walks

    SciTech Connect

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

    2009-05-15

    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.

  7. QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.

    PubMed

    Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C

    2015-08-28

    According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion.

  8. A Nanocrystal Sensor for Luminescence Detection of Cellular Forces

    SciTech Connect

    Choi, Charina; Chou, Jonathan; Lutker, Katie; Werb, Zena; Alivisatos, Paul

    2011-09-29

    Quantum dots have been used as bright fluorescent tags with high photostability to probe numerous biological systems. In this work we present the tetrapod quantum dot as a dynamic, next-generation nanocrystal probe that fluorescently reports cellular forces with spatial and temporal resolution. Its small size and colloidal state suggest that the tetrapod may be further developed as a tool to measure cellular forces in vivo and with macromolecular spatial resolution.

  9. Unitary cocycle representations of the Galilean line group: Quantum mechanical principle of equivalence

    NASA Astrophysics Data System (ADS)

    MacGregor, B. R.; McCoy, A. E.; Wickramasekara, S.

    2012-09-01

    We present a formalism of Galilean quantum mechanics in non-inertial reference frames and discuss its implications for the equivalence principle. This extension of quantum mechanics rests on the Galilean line group, the semidirect product of the real line and the group of analytic functions from the real line to the Euclidean group in three dimensions. This group provides transformations between all inertial and non-inertial reference frames and contains the Galilei group as a subgroup. We construct a certain class of unitary representations of the Galilean line group and show that these representations determine the structure of quantum mechanics in non-inertial reference frames. Our representations of the Galilean line group contain the usual unitary projective representations of the Galilei group, but have a more intricate cocycle structure. The transformation formula for the Hamiltonian under the Galilean line group shows that in a non-inertial reference frame it acquires a fictitious potential energy term that is proportional to the inertial mass, suggesting the equivalence of inertial mass and gravitational mass in quantum mechanics.

  10. Quantum decision-maker theory and simulation

    NASA Astrophysics Data System (ADS)

    Zak, Michail; Meyers, Ronald E.; Deacon, Keith S.

    2000-07-01

    A quantum device simulating the human decision making process is introduced. It consists of quantum recurrent nets generating stochastic processes which represent the motor dynamics, and of classical neural nets describing the evolution of probabilities of these processes which represent the mental dynamics. The autonomy of the decision making process is achieved by a feedback from the mental to motor dynamics which changes the stochastic matrix based upon the probability distribution. This feedback replaces unavailable external information by an internal knowledge- base stored in the mental model in the form of probability distributions. As a result, the coupled motor-mental dynamics is described by a nonlinear version of Markov chains which can decrease entropy without an external source of information. Applications to common sense based decisions as well as to evolutionary games are discussed. An example exhibiting self-organization is computed using quantum computer simulation. Force on force and mutual aircraft engagements using the quantum decision maker dynamics are considered.

  11. Quantum Cryptography

    NASA Astrophysics Data System (ADS)

    Bruß, D.; Meyer, T.

    The Greek words "kryptos" ≡ "hidden" and "logos" ≡ "word" are the etymological sources for "cryptology," the science of secure communication. Within cryptology, one distinguishes cryptography (or "code-making") and cryptanalysis (or "code-breaking"). The aim of cryptography is to ensure secret or "secure" communication between a sender, traditionally called Alice, and a receiver, called Bob. The encryption and decryption of a so-called plain text into a cipher text and back is achieved using a certain key (not necessarily the same for Alice and Bob), as illustrated in Fig. 1. Here, "secure" means that an eavesdropper, called Eve, has no information on the message. In this chapter we will show that in classical cryptography (using classical signals), security relies on the assumed difficulty to solve certain mathematical tasks, whereas in quantum cryptography (using quantum signals), security arises from the laws of quantum physics.

  12. Quantum turbulence

    NASA Astrophysics Data System (ADS)

    Skrbek, L.

    2011-12-01

    We review physical properties of quantum fluids He II and 3He-B, where quantum turbulence (QT) has been studied experimentally. Basic properties of QT in these working fluids are discussed within the phenomenological two-fluid model introduced by Landau. We consider counterflows in which the normal and superfluid components flow against each other, as well as co-flows in which the direction of the two fluids is the same. We pay special attention to the important case of zero temperature limit, where QT represents an interesting and probably the simplest prototype of three-dimensional turbulence in fluids. Experimental techniques to explore QT such as second sound attenuation, Andreev reflection, NMR, ion propagation are briefly introduced and results of various experiments on so-called Vinen QT and Kolmogorov QT both in He II and 3He are discussed, emphasizing similarities and differences between classical and quantum turbulence.

  13. Quantum dice

    NASA Astrophysics Data System (ADS)

    Sassoli de Bianchi, Massimiliano

    2013-09-01

    In a letter to Born, Einstein wrote [42]: "Quantum mechanics is certainly imposing. But an inner voice tells me that it is not yet the real thing. The theory says a lot, but does not really bring us any closer to the secret of the 'old one.' I, at any rate, am convinced that He does not throw dice." In this paper we take seriously Einstein's famous metaphor, and show that we can gain considerable insight into quantum mechanics by doing something as simple as rolling dice. More precisely, we show how to perform measurements on a single die, to create typical quantum interference effects, and how to connect (entangle) two identical dice, to maximally violate Bell's inequality.

  14. How far are we from the quantum theory of gravity?

    NASA Astrophysics Data System (ADS)

    Woodard, R. P.

    2009-12-01

    I give a pedagogical explanation of what it is about quantization that makes general relativity go from being a nearly perfect classical theory to a very problematic quantum one. I also explain why some quantization of gravity is unavoidable, why quantum field theories have divergences, why the divergences of quantum general relativity are worse than those of the other forces, what physicists think this means and what they might do with a consistent theory of quantum gravity if they had one. Finally, I discuss the quantum gravitational data that have recently become available from cosmology.

  15. Topology-driven magnetic quantum phase transition in topological insulators.

    PubMed

    Zhang, Jinsong; Chang, Cui-Zu; Tang, Peizhe; Zhang, Zuocheng; Feng, Xiao; Li, Kang; Wang, Li-Li; Chen, Xi; Liu, Chaoxing; Duan, Wenhui; He, Ke; Xue, Qi-Kun; Ma, Xucun; Wang, Yayu

    2013-03-29

    The breaking of time reversal symmetry in topological insulators may create previously unknown quantum effects. We observed a magnetic quantum phase transition in Cr-doped Bi2(SexTe1-x)3 topological insulator films grown by means of molecular beam epitaxy. Across the critical point, a topological quantum phase transition is revealed through both angle-resolved photoemission measurements and density functional theory calculations. We present strong evidence that the bulk band topology is the fundamental driving force for the magnetic quantum phase transition. The tunable topological and magnetic properties in this system are well suited for realizing the exotic topological quantum phenomena in magnetic topological insulators.

  16. Quantum Foam

    SciTech Connect

    Lincoln, Don

    2014-10-24

    The laws of quantum mechanics and relativity are quite perplexing however it is when the two theories are merged that things get really confusing. This combined theory predicts that empty space isn’t empty at all – it’s a seething and bubbling cauldron of matter and antimatter particles springing into existence before disappearing back into nothingness. Scientists call this complicated state of affairs “quantum foam.” In this video, Fermilab’s Dr. Don Lincoln discusses this mind-bending idea and sketches some of the experiments that have convinced scientists that this crazy prediction is actually true.

  17. Quantum Uniqueness

    NASA Astrophysics Data System (ADS)

    Sych, Denis; Leuchs, Gerd

    2015-12-01

    Classical physics allows for the existence of pairs of absolutely identical systems. Pairwise application of identical measurements to each of those systems always leads to exactly alike results irrespectively of the choice of measurements. Here we ask a question how the picture looks like in the quantum domain. Surprisingly, we get a counterintuitive outcome. Pairwise application of identical (but a priori unknown) measurements cannot always lead to exactly alike results. We interpret this as quantum uniqueness—a feature that has no classical analog.

  18. Quantum Finance

    NASA Astrophysics Data System (ADS)

    Baaquie, Belal E.

    2007-09-01

    Foreword; Preface; Acknowledgements; 1. Synopsis; Part I. Fundamental Concepts of Finance: 2. Introduction to finance; 3. Derivative securities; Part II. Systems with Finite Number of Degrees of Freedom: 4. Hamiltonians and stock options; 5. Path integrals and stock options; 6. Stochastic interest rates' Hamiltonians and path integrals; Part III. Quantum Field Theory of Interest Rates Models: 7. Quantum field theory of forward interest rates; 8. Empirical forward interest rates and field theory models; 9. Field theory of Treasury Bonds' derivatives and hedging; 10. Field theory Hamiltonian of forward interest rates; 11. Conclusions; Appendix A: mathematical background; Brief glossary of financial terms; Brief glossary of physics terms; List of main symbols; References; Index.

  19. Blind Quantum Signature with Blind Quantum Computation

    NASA Astrophysics Data System (ADS)

    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.

  20. Dynamics of quantum entanglement in quantum channels

    NASA Astrophysics Data System (ADS)

    Liang, Shi-Dong

    2017-08-01

    Based on the von Neumann entropy, we give a computational formalism of the quantum entanglement dynamics in quantum channels, which can be applied to a general finite systems coupled with their environments in quantum channels. The quantum entanglement is invariant in the decoupled local unitary quantum channel, but it is variant in the non-local coupled unitary quantum channel. The numerical investigation for two examples, two-qubit and two-qutrit models, indicates that the quantum entanglement evolution in the quantum non-local coupling channel oscillates with the coupling strength and time, and depends on the quantum entanglement of the initial state. It implies that quantum information loses or gains when the state of systems evolves in the quantum non-local coupling channel.

  1. Electron quantum optics as quantum signal processing

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

    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 interference experiments as analog signal processing converting quantum signals into experimentally observable quantities such as current averages and correlations. This point of view also gives us a procedure to obtain quantum information quantities from electron quantum optics coherences. We illustrate these ideas by discussing two mode entanglement in electron quantum optics. We also sketch how signal processing ideas may open new perspectives for representing electronic coherences in quantum conductors and understand the properties of the underlying many-body electronic state.

  2. Blind Quantum Signature with Blind Quantum Computation

    NASA Astrophysics Data System (ADS)

    Li, Wei; Shi, Ronghua; Guo, Ying

    2016-12-01

    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.

  3. Quantum memory for images: A quantum hologram

    SciTech Connect

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

    2008-02-15

    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.

  4. Quantum thermodynamics: a nonequilibrium Green's function approach.

    PubMed

    Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

    2015-02-27

    We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

  5. Quantum Speedup by Quantum Annealing

    NASA Astrophysics Data System (ADS)

    Somma, Rolando D.; Nagaj, Daniel; Kieferová, Mária

    2012-08-01

    We study the glued-trees problem from A. M. Childs, R. Cleve, E. Deotto, E. Farhi, S. Gutmann, and D. Spielman, in Proceedings of the 35th Annual ACM Symposium on Theory of Computing (ACM, San Diego, CA, 2003), p. 59. in the adiabatic model of quantum computing and provide an annealing schedule to solve an oracular problem exponentially faster than classically possible. The Hamiltonians involved in the quantum annealing do not suffer from the so-called sign problem. Unlike the typical scenario, our schedule is efficient even though the minimum energy gap of the Hamiltonians is exponentially small in the problem size. We discuss generalizations based on initial-state randomization to avoid some slowdowns in adiabatic quantum computing due to small gaps.

  6. Quantum learning without quantum memory.

    PubMed

    Sentís, G; Calsamiglia, J; Muñoz-Tapia, R; Bagan, E

    2012-01-01

    A quantum learning machine for binary classification of qubit states that does not require quantum memory is introduced and shown to perform with the minimum error rate allowed by quantum mechanics for any size of the training set. This result is shown to be robust under (an arbitrary amount of) noise and under (statistical) variations in the composition of the training set, provided it is large enough. This machine can be used an arbitrary number of times without retraining. Its required classical memory grows only logarithmically with the number of training qubits, while its excess risk decreases as the inverse of this number, and twice as fast as the excess risk of an "estimate-and-discriminate" machine, which estimates the states of the training qubits and classifies the data qubit with a discrimination protocol tailored to the obtained estimates.

  7. Quantum learning without quantum memory

    NASA Astrophysics Data System (ADS)

    Sentís, G.; Calsamiglia, J.; Muñoz-Tapia, R.; Bagan, E.

    2012-10-01

    A quantum learning machine for binary classification of qubit states that does not require quantum memory is introduced and shown to perform with the minimum error rate allowed by quantum mechanics for any size of the training set. This result is shown to be robust under (an arbitrary amount of) noise and under (statistical) variations in the composition of the training set, provided it is large enough. This machine can be used an arbitrary number of times without retraining. Its required classical memory grows only logarithmically with the number of training qubits, while its excess risk decreases as the inverse of this number, and twice as fast as the excess risk of an ``estimate-and-discriminate'' machine, which estimates the states of the training qubits and classifies the data qubit with a discrimination protocol tailored to the obtained estimates.

  8. Force decomposition in robot force control

    NASA Technical Reports Server (NTRS)

    Murphy, Steve H.; Wen, John T.

    1991-01-01

    The unit inconsistency in force decomposition has motivated an investigation into the force control problem in multiple-arm manipulation. Based on physical considerations, it is argued that the force that should be controlled is the internal force at the specified frame in the payload. This force contains contributions due to both applied forces from the arms and the inertial force from the payload and the arms. A least-squares scheme free of unit inconsistency for finding this internal force is presented. The force control issue is analyzed, and an integral force feedback controller is proposed.

  9. Macroscopic quantum electrodynamics and duality.

    PubMed

    Buhmann, Stefan Yoshi; Scheel, Stefan

    2009-04-10

    We discuss under what conditions the duality between electric and magnetic fields is a valid symmetry of macroscopic quantum electrodynamics. It is shown that Maxwell's equations in the absence of free charges satisfy duality invariance on an operator level, whereas this is not true for Lorentz forces and atom-field couplings in general. We prove that derived quantities such as Casimir forces, local-field corrected decay rates, as well as van der Waals potentials are invariant with respect to a global exchange of electric and magnetic quantities. This exact symmetry can be used to deduce the physics of new configurations on the basis of already established ones.

  10. Does quantum mechanics tell an atomistic spacetime?

    NASA Astrophysics Data System (ADS)

    Elze, Hans-Thomas

    2009-06-01

    The canonical answer to the question posed is "Yes." - tacitly assuming that quantum theory and the concept of spacetime are to be unified by 'quantizing' a theory of gravitation. Yet, instead, one may ponder: Could quantum mechanics arise as a coarse-grained reflection of the atomistic nature of spacetime? - We speculate that this may indeed be the case. We recall the similarity between evolution of classical and quantum mechanical ensembles, according to Liouville and von Neumann equation, respectively. The classical and quantum mechanical equations are indistinguishable for objects which are free or subject to spatially constant but possibly time dependent, or harmonic forces, if represented appropriately. This result suggests a way to incorporate anharmonic interactions, including fluctuations which are tentatively related to the underlying discreteness of spacetime. Being linear and local at the quantum mechanical level, the model offers a decoherence and natural localization mechanism. However, the relation to primordial deterministic degrees of freedom is nonlocal.

  11. Spectrum analysis with quantum dynamical systems

    NASA Astrophysics Data System (ADS)

    Ng, Shilin; Ang, Shan Zheng; Wheatley, Trevor A.; Yonezawa, Hidehiro; Furusawa, Akira; Huntington, Elanor H.; Tsang, Mankei

    2016-04-01

    Measuring the power spectral density of a stochastic process, such as a stochastic force or magnetic field, is a fundamental task in many sensing applications. Quantum noise is becoming a major limiting factor to such a task in future technology, especially in optomechanics for temperature, stochastic gravitational wave, and decoherence measurements. Motivated by this concern, here we prove a measurement-independent quantum limit to the accuracy of estimating the spectrum parameters of a classical stochastic process coupled to a quantum dynamical system. We demonstrate our results by analyzing the data from a continuous-optical-phase-estimation experiment and showing that the experimental performance with homodyne detection is close to the quantum limit. We further propose a spectral photon-counting method that can attain quantum-optimal performance for weak modulation and a coherent-state input, with an error scaling superior to that of homodyne detection at low signal-to-noise ratios.

  12. Experimental loss-tolerant quantum coin flipping

    PubMed Central

    Berlín, Guido; Brassard, Gilles; Bussières, Félix; Godbout, Nicolas; Slater, Joshua A.; Tittel, Wolfgang

    2011-01-01

    Coin flipping is a cryptographic primitive in which two distrustful parties wish to generate a random bit to choose between two alternatives. This task is impossible to realize when it relies solely on the asynchronous exchange of classical bits: one dishonest player has complete control over the final outcome. It is only when coin flipping is supplemented with quantum communication that this problem can be alleviated, although partial bias remains. Unfortunately, practical systems are subject to loss of quantum data, which allows a cheater to force a bias that is complete or arbitrarily close to complete in all previous protocols and implementations. Here we report on the first experimental demonstration of a quantum coin-flipping protocol for which loss cannot be exploited to cheat better. By eliminating the problem of loss, which is unavoidable in any realistic setting, quantum coin flipping takes a significant step towards real-world applications of quantum communication. PMID:22127057

  13. Experimental loss-tolerant quantum coin flipping

    NASA Astrophysics Data System (ADS)

    Berlín, Guido; Brassard, Gilles; Bussières, Félix; Godbout, Nicolas; Slater, Joshua A.; Tittel, Wolfgang

    2011-11-01

    Coin flipping is a cryptographic primitive in which two distrustful parties wish to generate a random bit to choose between two alternatives. This task is impossible to realize when it relies solely on the asynchronous exchange of classical bits: one dishonest player has complete control over the final outcome. It is only when coin flipping is supplemented with quantum communication that this problem can be alleviated, although partial bias remains. Unfortunately, practical systems are subject to loss of quantum data, which allows a cheater to force a bias that is complete or arbitrarily close to complete in all previous protocols and implementations. Here we report on the first experimental demonstration of a quantum coin-flipping protocol for which loss cannot be exploited to cheat better. By eliminating the problem of loss, which is unavoidable in any realistic setting, quantum coin flipping takes a significant step towards real-world applications of quantum communication.

  14. Strategic forces

    SciTech Connect

    Not Available

    1990-10-01

    The Air Force now plans to retain the Minuteman II and III missile force through fiscal year 2008. Introduced about 25 years ago, these missiles have served as a nuclear deterrence for longer than initially envisioned. Over the extended lives of the systems, questions have arisen over their continued reliability and operational effectiveness, particularly the Minuteman II system. Limited flight testing, due to a shortage of test missiles, and reduced reliability caused by age-related deterioration of guidance computers and propulsion motors are two factors undermining confidence in the Minuteman II. GAO believes that the Minuteman II could be retired before 1998 as presently contemplated under an assumption of a Strategic Arms Reduction Talks agreement. An alternative would be to reinstate the Air Force's plans to replace deteriorated missile components and acquire the assets needed to resume flight testing at rates necessary to restore and sustain confidence in the system's performance through fiscal year 2008. However, on the basis of current test schedules, GAO is concerned that components to test the missile's warheads will be depleted by about 1999.

  15. Quantum gravity.

    NASA Astrophysics Data System (ADS)

    Maślanka, K.

    A model of reality based on quantum fields, but with a classical treatment of gravity, is inconsistent. Finding a solution has proved extremely difficult, possibly due to the beauty and conceptual simplicity of general relativity. There is a variety of approaches to a consistent theory of quntum gravity. At present, it seems that superstring theory is the most promising candidate.

  16. Quantum Interferometry

    NASA Technical Reports Server (NTRS)

    Dowling, Jonathan P.

    2000-01-01

    Recently, several researchers, including yours truly, have been able to demonstrate theoretically that quantum photon entanglement has the potential to also revolutionize the entire field of optical interferometry, by providing many orders of magnitude improvement in interferometer sensitivity. The quantum entangled photon interferometer approach is very general and applies to many types of interferometers. In particular, without nonlocal entanglement, a generic classical interferometer has a statistical-sampling shot-noise limited sensitivity that scales like 1/Sqrt[N], where N is the number of particles (photons, electrons, atoms, neutrons) passing through the interferometer per unit time. However, if carefully prepared quantum correlations are engineered between the particles, then the interferometer sensitivity improves by a factor of Sqrt[N] (square root of N) to scale like 1/N, which is the limit imposed by the Heisenberg Uncertainty Principle. For optical (laser) interferometers operating at milliwatts of optical power, this quantum sensitivity boost corresponds to an eight-order-of-magnitude improvement of signal to noise. Applications are to tests of General Relativity such as ground and orbiting optical interferometers for gravity wave detection, Laser Interferometer Gravity Observatory (LIGO) and the European Laser Interferometer Space Antenna (LISA), respectively.

  17. Quantum dice

    SciTech Connect

    Sassoli de Bianchi, Massimiliano

    2013-09-15

    In a letter to Born, Einstein wrote [42]: “Quantum mechanics is certainly imposing. But an inner voice tells me that it is not yet the real thing. The theory says a lot, but does not really bring us any closer to the secret of the ‘old one.’ I, at any rate, am convinced that He does not throw dice.” In this paper we take seriously Einstein’s famous metaphor, and show that we can gain considerable insight into quantum mechanics by doing something as simple as rolling dice. More precisely, we show how to perform measurements on a single die, to create typical quantum interference effects, and how to connect (entangle) two identical dice, to maximally violate Bell’s inequality. -- Highlights: •Rolling a die is a quantum process admitting a Hilbert space representation. •Rolling experiments with a single die can produce interference effects. •Two connected dice can violate Bell’s inequality. •Correlations need to be created by the measurement, to violate Bell’s inequality.

  18. Quantum Interferometry

    NASA Technical Reports Server (NTRS)

    Dowling, Jonathan P.

    2000-01-01

    Recently, several researchers, including yours truly, have been able to demonstrate theoretically that quantum photon entanglement has the potential to also revolutionize the entire field of optical interferometry, by providing many orders of magnitude improvement in interferometer sensitivity. The quantum entangled photon interferometer approach is very general and applies to many types of interferometers. In particular, without nonlocal entanglement, a generic classical interferometer has a statistical-sampling shot-noise limited sensitivity that scales like 1/Sqrt[N], where N is the number of particles (photons, electrons, atoms, neutrons) passing through the interferometer per unit time. However, if carefully prepared quantum correlations are engineered between the particles, then the interferometer sensitivity improves by a factor of Sqrt[N] (square root of N) to scale like 1/N, which is the limit imposed by the Heisenberg Uncertainty Principle. For optical (laser) interferometers operating at milliwatts of optical power, this quantum sensitivity boost corresponds to an eight-order-of-magnitude improvement of signal to noise. Applications are to tests of General Relativity such as ground and orbiting optical interferometers for gravity wave detection, Laser Interferometer Gravity Observatory (LIGO) and the European Laser Interferometer Space Antenna (LISA), respectively.

  19. Quantum Turbulence

    NASA Astrophysics Data System (ADS)

    Tsubota, Makoto

    2008-11-01

    The present article reviews the recent developments in the physics of quantum turbulence. Quantum turbulence (QT) was discovered in superfluid 4He in the 1950s, and the research has tended toward a new direction since the mid 90s. The similarities and differences between quantum and classical turbulence have become an important area of research. QT is comprised of quantized vortices that are definite topological defects, being expected to yield a model of turbulence that is much simpler than the classical model. The general introduction of the issue and a brief review on classical turbulence are followed by a description of the dynamics of quantized vortices. Then, we discuss the energy spectrum of QT at very low temperatures. At low wavenumbers, the energy is transferred through the Richardson cascade of quantized vortices, and the spectrum obeys the Kolmogorov law, which is the most important statistical law in turbulence; this classical region shows the similarity to conventional turbulence. At higher wavenumbers, the energy is transferred by the Kelvin-wave cascade on each vortex. This quantum regime depends strongly on the nature of each quantized vortex. The possible dissipation mechanism is discussed. Finally, important new experimental studies, which include investigations into temperature-dependent transition to QT, dissipation at very low temperatures, QT created by vibrating structures, and visualization of QT, are reviewed. The present article concludes with a brief look at QT in atomic Bose-Einstein condensates.

  20. Quantum wormholes

    SciTech Connect

    Visser, M. )

    1991-01-15

    This paper presents an application of quantum-mechanical principles to a microscopic variant of the traversable wormholes recently introduced by Morris and Thorne. The analysis, based on the surgical grafting of two Reissner-Nordstroem spacetimes, proceeds by using a minisuperspace model to approximate the geometry of these wormholes. The thin shell'' formalism is applied to this minisuperspace model to extract the effective Lagrangian appropriate to this one-degree-of-freedom system. This effective Lagrangian is then quantized and the wave function for the wormhole is explicitly exhibited. A slightly more general class of wormholes---corresponding to the addition of some dust'' to the wormhole throat---is analyzed by recourse to WKB techniques. In all cases discussed in this paper, the expectation value of the wormhole radius is calculated to be of the order of the Planck length. Accordingly, though these quantum wormholes are of considerable theoretical interest they do not appear to be useful as a means for interstellar travel. The results of this paper may also have a bearing on the question of topological fluctuations in quantum gravity. These calculations serve to suggest that topology-changing effects might in fact be {ital suppressed} by quantum-gravity effects.

  1. Quantum rendering

    NASA Astrophysics Data System (ADS)

    Lanzagorta, Marco O.; Gomez, Richard B.; Uhlmann, Jeffrey K.

    2003-08-01

    In recent years, computer graphics has emerged as a critical component of the scientific and engineering process, and it is recognized as an important computer science research area. Computer graphics are extensively used for a variety of aerospace and defense training systems and by Hollywood's special effects companies. All these applications require the computer graphics systems to produce high quality renderings of extremely large data sets in short periods of time. Much research has been done in "classical computing" toward the development of efficient methods and techniques to reduce the rendering time required for large datasets. Quantum Computing's unique algorithmic features offer the possibility of speeding up some of the known rendering algorithms currently used in computer graphics. In this paper we discuss possible implementations of quantum rendering algorithms. In particular, we concentrate on the implementation of Grover's quantum search algorithm for Z-buffering, ray-tracing, radiosity, and scene management techniques. We also compare the theoretical performance between the classical and quantum versions of the algorithms.

  2. Macroscopic Quantum Superposition in Cavity Optomechanics

    NASA Astrophysics Data System (ADS)

    Liao, Jie-Qiao; Tian, Lin

    2016-04-01

    Quantum superposition in mechanical systems is not only key evidence for macroscopic quantum coherence, but can also be utilized in modern quantum technology. Here we propose an efficient approach for creating macroscopically distinct mechanical superposition states in a two-mode optomechanical system. Photon hopping between the two cavity modes is modulated sinusoidally. The modulated photon tunneling enables an ultrastrong radiation-pressure force acting on the mechanical resonator, and hence significantly increases the mechanical displacement induced by a single photon. We study systematically the generation of the Yurke-Stoler-like states in the presence of system dissipations. We also discuss the experimental implementation of this scheme.

  3. Quantum Search and Beyond

    DTIC Science & Technology

    2008-07-02

    solution of certain problems for which the communication needs do not dominate. A similar situation prevails in the quantum world. Quantum teleportation and...REPORT Quantum Search and Beyond 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: Ten years ago, the quantum search algorithm was designed to provide a way...P.O. Box 12211 Research Triangle Park, NC 27709-2211 15. SUBJECT TERMS quantum searching - partial quantum searching, fixed-point quantum

  4. ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces

    SciTech Connect

    Henson, Neil Jon; Waldher, Benjamin; Kuta, Jadwiga; Clark, Aurora; Clark, Aurora E

    2009-01-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.

  5. Gravitation: global formulation and quantum effects

    NASA Astrophysics Data System (ADS)

    Aldrovandi, R.; Pereira, J. G.; Vu, K. H.

    2004-01-01

    A non-integrable phase-factor global approach to gravitation is developed by using the similarity of teleparallel gravity to electromagnetism. The phase shifts of both the COW and the gravitational Aharonov Bohm effects are obtained. It is then shown, by considering a simple slit experiment, that in the classical limit the global approach yields the same result as the gravitational Lorentz force equation of teleparallel gravity. It represents, therefore, the quantum mechanical version of the classical description provided by the gravitational Lorentz force equation. As teleparallel gravity can be formulated independently of the equivalence principle, it will consequently require no generalization of this principle at the quantum level.

  6. Quantum channel construction with circuit quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Shen, Chao; Noh, Kyungjoo; Albert, Victor V.; Krastanov, Stefan; Devoret, M. H.; Schoelkopf, R. J.; Girvin, S. M.; Jiang, Liang

    2017-04-01

    Quantum channels can describe all transformations allowed by quantum mechanics. We adapt two existing works [S. Lloyd and L. Viola, Phys. Rev. A 65, 010101 (2001), 10.1103/PhysRevA.65.010101 and E. Andersson and D. K. L. Oi, Phys. Rev. A 77, 052104 (2008), 10.1103/PhysRevA.77.052104] to superconducting circuits, featuring a single qubit ancilla with quantum nondemolition readout and adaptive control. This construction is efficient in both ancilla dimension and circuit depth. We point out various applications of quantum channel construction, including system stabilization and quantum error correction, Markovian and exotic channel simulation, implementation of generalized quantum measurements, and more general quantum instruments. Efficient construction of arbitrary quantum channels opens up exciting new possibilities for quantum control, quantum sensing, and information processing tasks.

  7. Efficient quantum walk on a quantum processor

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    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.

  8. Efficient quantum walk on a quantum processor.

    PubMed

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

    2016-05-05

    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.

  9. Efficient quantum walk on a quantum processor

    PubMed Central

    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

  10. Quantum Secure Dialogue with Quantum Encryption

    NASA Astrophysics Data System (ADS)

    Ye, Tian-Yu

    2014-09-01

    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.

  11. Quantum random walks using quantum accelerator modes

    SciTech Connect

    Ma, Z.-Y.; Burnett, K.; D'Arcy, M. B.; Gardiner, S. A.

    2006-01-15

    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.

  12. Quantum Color

    SciTech Connect

    Lincoln, Don

    2016-07-05

    The idea of electric charges and electricity in general is a familiar one to the science savvy viewer. However, electromagnetism is but one of the four fundamental forces and not the strongest one. The strongest of the fundamental forces is called the strong nuclear force and it has its own associated charge. Physicists call this charge “color” in analogy with the primary colors, although there is no real connection with actual color. In this video, Fermilab’s Dr. Don Lincoln explains why it is that we live in a colorful world.

  13. Quantum Color

    ScienceCinema

    Lincoln, Don

    2016-07-20

    The idea of electric charges and electricity in general is a familiar one to the science savvy viewer. However, electromagnetism is but one of the four fundamental forces and not the strongest one. The strongest of the fundamental forces is called the strong nuclear force and it has its own associated charge. Physicists call this charge “color” in analogy with the primary colors, although there is no real connection with actual color. In this video, Fermilab’s Dr. Don Lincoln explains why it is that we live in a colorful world.

  14. Motion of a Point Mass in a Rotating Disc: A Quantitative Analysis of the Coriolis and Centrifugal Force

    NASA Astrophysics Data System (ADS)

    Haddout, Soufiane

    2016-06-01

    In Newtonian mechanics, the non-inertial reference frames is a generalization of Newton's laws to any reference frames. While this approach simplifies some problems, there is often little physical insight into the motion, in particular into the effects of the Coriolis force. The fictitious Coriolis force can be used by anyone in that frame of reference to explain why objects follow curved paths. In this paper, a mathematical solution based on differential equations in non-inertial reference is used to study different types of motion in rotating system. In addition, the experimental data measured on a turntable device, using a video camera in a mechanics laboratory was conducted to compare with mathematical solution in case of parabolically curved, solving non-linear least-squares problems, based on Levenberg-Marquardt's and Gauss-Newton algorithms.

  15. Nuclear forces from lattice QCD

    SciTech Connect

    Ishii, Noriyoshi

    2011-05-06

    Lattice QCD construction of nuclear forces is reviewed. In this method, the nuclear potentials are constructed by solving the Schroedinger equation, where equal-time Nambu-Bethe-Salpeter (NBS) wave functions are regarded as quantum mechanical wave functions. Since the long distance behavior of equal-time NBS wave functions is controlled by the scattering phase, which is in exactly the same way as scattering wave functions in quantum mechanics, the resulting potentials are faithful to the NN scattering data. The derivative expansion of this potential leads to the central and the tensor potentials at the leading order. Some of numerical results of these two potentials are shown based on the quenched QCD.

  16. Quantum decision tree classifier

    NASA Astrophysics Data System (ADS)

    Lu, Songfeng; Braunstein, Samuel L.

    2013-11-01

    We study the quantum version of a decision tree classifier to fill the gap between quantum computation and machine learning. The quantum entropy impurity criterion which is used to determine which node should be split is presented in the paper. By using the quantum fidelity measure between two quantum states, we cluster the training data into subclasses so that the quantum decision tree can manipulate quantum states. We also propose algorithms constructing the quantum decision tree and searching for a target class over the tree for a new quantum object.

  17. Quantum simulated annealing

    NASA Astrophysics Data System (ADS)

    Boixo, Sergio; Somma, Rolando; Barnum, Howard

    2008-03-01

    We develop a quantum algorithm to solve combinatorial optimization problems through quantum simulation of a classical annealing process. Our algorithm combines techniques from quantum walks and quantum phase estimation, and can be viewed as the quantum analogue of the discrete-time Markov Chain Monte Carlo implementation of classical simulated annealing.

  18. Quantum gate decomposition algorithms.

    SciTech Connect

    Slepoy, Alexander

    2006-07-01

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

  19. Adiabatically implementing quantum gates

    SciTech Connect

    Sun, Jie; Lu, Songfeng Liu, Fang

    2014-06-14

    We show that, through the approach of quantum adiabatic evolution, all of the usual quantum gates can be implemented efficiently, yielding running time of order O(1). This may be considered as a useful alternative to the standard quantum computing approach, which involves quantum gates transforming quantum states during the computing process.

  20. Quantum oligopoly

    NASA Astrophysics Data System (ADS)

    Lo, C. F.; Kiang, D.

    2003-12-01

    Based upon a modification of Li et al.'s "minimal" quantization rules (Phys. Lett. A306(2002) 73), we investigate the quantum version of the Cournot and Bertrand oligopoly. In the Cournot oligopoly, the profit of each of the N firms at the Nash equilibrium point rises monotonically with the measure of the quantum entanglement. Only at maximal entanglement, however, does the Nash equilibrium point coincide with the Pareto optimal point. In the Bertrand case, the Bertrand Paradox remains for finite entanglement (i.e., the perfectly competitive stage is reached for any N>=2), whereas with maximal entanglement each of the N firms will still have a non-zero shared profit. Hence, the Bertrand Paradox is completely resolved. Furthermore, a perfectly competitive market is reached asymptotically for N → ∞ in both the Cournot and Bertrand oligopoly.

  1. Quantum nonlocality

    SciTech Connect

    Stapp, H.P.

    1988-04-01

    It is argued that the validity of the predictions of quantum theory in certain spin-correlation experiments entails a violation of Einstein's locality idea that no causal influence can act outside the forward light cone. First, two preliminary arguments suggesting such a violation are reviewed. They both depend, in intermediate stages, on the idea that the results of certain unperformed experiments are physically determinate. The second argument is entangled also with the problem of the meaning of physical reality. A new argument having neither of these characteristics is constructed. It is based strictly on the orthodox ideas of Bohr and Heisenberg, and has no realistic elements, or other ingredients, that are alien to orthodox quantum thinking.

  2. Quantum Foam

    ScienceCinema

    Lincoln, Don

    2016-07-12

    The laws of quantum mechanics and relativity are quite perplexing however it is when the two theories are merged that things get really confusing. This combined theory predicts that empty space isn’t empty at all – it’s a seething and bubbling cauldron of matter and antimatter particles springing into existence before disappearing back into nothingness. Scientists call this complicated state of affairs “quantum foam.” In this video, Fermilab’s Dr. Don Lincoln discusses this mind-bending idea and sketches some of the experiments that have convinced scientists that this crazy prediction is actually true.

  3. Quantum Design

    SciTech Connect

    Lindgren, W.B.; Cox, D.W.; Simmonds, M.B.; Sager, R.E.

    1988-08-01

    Quantum Design of San Diego, California markets an instrument for measuring magnetic properties of the high-T/sub c/ superconductors. Ironically, their instrument exploits the sensitivity of low-temperature superconducting electronics. Although the company is providing a valuable research tool, their main contribution to superconductivity may turn out to be their pioneering work as a manufacturer of superconducting electronics. Quantum Design is becoming a mature manufacturing company - a supplier of superconducting electronics devices which can be built, tested, installed, operated, maintained, and repaired by people who aren't low temperature physicists. The knowledge this company is gaining now may prove valuable if the promise of ultra-fast, ultra-sensitive superconducting electronics devices becomes a reality.

  4. Quantum Computing

    DTIC Science & Technology

    1998-04-01

    information representation and processing technology, although faster than the wheels and gears of the Charles Babbage computation machine, is still in...the same computational complexity class as the Babbage machine, with bits of information represented by entities which obey classical (non-quantum...nuclear double resonances Charles M Bowden and Jonathan P. Dowling Weapons Sciences Directorate, AMSMI-RD-WS-ST Missile Research, Development, and

  5. Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Murdin, P.

    2000-11-01

    A development of quantum theory that was initiated in the 1920s by Werner Heisenberg (1901-76) and Erwin Schrödinger (1887-1961). The theory drew on a proposal made in 1925 Prince Louis de Broglie (1892-1987), that particles have wavelike properties (the wave-particle duality) and that an electron, for example, could in some respects be regarded as a wave with a wavelength that depended on its mo...

  6. Quantum Computers

    DTIC Science & Technology

    2010-03-04

    empty valence-band states ) into a localized poten- tial with discrete energy levels, which is analagous to an electron bound to an atomic nucleus...seminal work, the ideas for implementing quantum computing have diversified, and the DiVincenzo criteria as originally stated are difficult to apply to...many emerging concepts. Here, we rephrase DiVincenzo’s original considerations into three more general criteria; these are stated with the assumption

  7. Quantum vacuum noise in physics and cosmology.

    PubMed

    Davies, P. C. W.

    2001-09-01

    The concept of the vacuum in quantum field theory is a subtle one. Vacuum states have a rich and complex set of properties that produce distinctive, though usually exceedingly small, physical effects. Quantum vacuum noise is familiar in optical and electronic devices, but in this paper I wish to consider extending the discussion to systems in which gravitation, or large accelerations, are important. This leads to the prediction of vacuum friction: The quantum vacuum can act in a manner reminiscent of a viscous fluid. One result is that rapidly changing gravitational fields can create particles from the vacuum, and in turn the backreaction on the gravitational dynamics operates like a damping force. I consider such effects in early universe cosmology and the theory of quantum black holes, including the possibility that the large-scale structure of the universe might be produced by quantum vacuum noise in an early inflationary phase. I also discuss the curious phenomenon that an observer who accelerates through a quantum vacuum perceives a bath of thermal radiation closely analogous to Hawking radiation from black holes, even though an inertial observer registers no particles. The effects predicted raise very deep and unresolved issues about the nature of quantum particles, the role of the observer, and the relationship between the quantum vacuum and the concepts of information and entropy. (c) 2001 American Institute of Physics.

  8. Quantum Secure Direct Communication with Quantum Memory

    NASA Astrophysics Data System (ADS)

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

    2017-06-01

    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.

  9. Experimental quantum forgery of quantum optical money

    NASA Astrophysics Data System (ADS)

    Bartkiewicz, Karol; Černoch, Antonín; Chimczak, Grzegorz; Lemr, Karel; Miranowicz, Adam; Nori, Franco

    2017-03-01

    Unknown quantum information cannot be perfectly copied (cloned). This statement is the bedrock of quantum technologies and quantum cryptography, including the seminal scheme of Wiesner's quantum money, which was the first quantum-cryptographic proposal. Surprisingly, to our knowledge, quantum money has not been tested experimentally yet. Here, we experimentally revisit the Wiesner idea, assuming a banknote to be an image encoded in the polarization states of single photons. We demonstrate that it is possible to use quantum states to prepare a banknote that cannot be ideally copied without making the owner aware of only unauthorized actions. We provide the security conditions for quantum money by investigating the physically-achievable limits on the fidelity of 1-to-2 copying of arbitrary sequences of qubits. These results can be applied as a security measure in quantum digital right management.

  10. Quantum Secure Direct Communication with Quantum Memory.

    PubMed

    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.

  11. Efficient Quantum Information Processing via Quantum Compressions

    NASA Astrophysics Data System (ADS)

    Deng, Y.; Luo, M. X.; Ma, S. Y.

    2016-01-01

    Our purpose is to improve the quantum transmission efficiency and reduce the resource cost by quantum compressions. The lossless quantum compression is accomplished using invertible quantum transformations and applied to the quantum teleportation and the simultaneous transmission over quantum butterfly networks. New schemes can greatly reduce the entanglement cost, and partially solve transmission conflictions over common links. Moreover, the local compression scheme is useful for approximate entanglement creations from pre-shared entanglements. This special task has not been addressed because of the quantum no-cloning theorem. Our scheme depends on the local quantum compression and the bipartite entanglement transfer. Simulations show the success probability is greatly dependent of the minimal entanglement coefficient. These results may be useful in general quantum network communication.

  12. Stabilization of quantum energy flows within the approximate quantum trajectory approach.

    PubMed

    Garashchuk, Sophya; Rassolov, Vitaly

    2007-10-18

    The hydrodynamic, or the de Broglie-Bohm, formulation provides an alternative to the conventional time-dependent Schrödinger equation based on quantum trajectories. The trajectory dynamics scales favorably with the system size, but it is, generally, unstable due to singularities in the exact quantum potential. The approximate quantum potential based on the fitting of the nonclassical component of the momentum operator in terms of a small basis is numerically stable but can lead to inaccurate large net forces in bound systems. We propose to compensate errors in the approximate quantum potential by applying a semiempirical friction-like force. This significantly improves the description of zero-point energy in bound systems. Examples are given for one-dimensional models relevant to nuclear dynamics.

  13. Silicon quantum dots: fine-tuning to maturity.

    PubMed

    Morello, Andrea

    2015-12-18

    Quantum dots in semiconductor heterostructures provide one of the most flexible platforms for the study of quantum phenomena at the nanoscale. The surging interest in using quantum dots for quantum computation is forcing researchers to rethink fabrication and operation methods, to obtain highly tunable dots in spin-free host materials, such as silicon. Borselli and colleagues report in Nanotechnology the fabrication of a novel Si/SiGe double quantum dot device, which combines an ultra-low disorder Si/SiGe accumulation-mode heterostructure with a stack of overlapping control gates, ensuring tight confining potentials and exquisite tunability. This work signals the technological maturity of silicon quantum dots, and their readiness to be applied to challenging projects in quantum information science.

  14. Magnetohydrodynamic shocks in a dissipative quantum plasma with exchange-correlation effects

    NASA Astrophysics Data System (ADS)

    Sahu, Biswajit; Misra, A. P.

    2017-07-01

    We investigate the nonlinear propagation of multidimensional magnetosonic shock waves (MSWs) in a dissipative quantum magnetoplasma. A macroscopic quantum magnetohydrodynamic (QMHD) model is used to include the quantum force associated with the Bohm potential, the pressure-like spin force, the exchange and correlation force of electrons, as well as the dissipative force due to the kinematic viscosity of ions and the magnetic diffusivity. The effects of these forces on the properties of arbitrary amplitude MSWs are examined numerically. It is found that the contribution from the exchange-correlation force appears to be dominant over those from the pressure gradient and the other similar quantum forces, and it results in a transition from monotonic to oscillatory shocks in the presence of either the ion kinematic viscosity or the magnetic diffusivity.

  15. Stable force identification in structural dynamics using Kalman filtering and dummy-measurements

    NASA Astrophysics Data System (ADS)

    Naets, F.; Cuadrado, J.; Desmet, W.

    2015-01-01

    Many engineering applications require the knowledge of input forces to mechanical systems. However, in practice, it is quite difficult to measure these forces directly. In order to obtain an estimate of the input forces to structural systems, Kalman filtering based techniques have recently been introduced. These state-estimation techniques allow estimating the forces concurrent with the states of a system, based on a limited number of measurements. In practice, acceleration measurements are most convenient to use in structural dynamics applications. This paper proposes an analytical analysis of the stability of the Kalman based force estimation techniques and shows that only using acceleration measurements inherently leads to unreliable results. In order to circumvent this issue, the addition of dummy-measurements on a position level is proposed. These fictitious measurements dictate the estimator to return to an undeformed state and lead to a stable estimation approach. The proposed method is validated through both a numerical and a practical experiment. Both experiments show the inadequacy of the augmented Kalman filter based on only acceleration measurements to provide stable results. The estimator with dummy measurements on the other hand provides good results in the case of an unbiased external load.

  16. Unitary cocycle representations of the Galilean line group: Quantum mechanical principle of equivalence

    SciTech Connect

    MacGregor, B.R.; McCoy, A.E.; Wickramasekara, S.

    2012-09-15

    We present a formalism of Galilean quantum mechanics in non-inertial reference frames and discuss its implications for the equivalence principle. This extension of quantum mechanics rests on the Galilean line group, the semidirect product of the real line and the group of analytic functions from the real line to the Euclidean group in three dimensions. This group provides transformations between all inertial and non-inertial reference frames and contains the Galilei group as a subgroup. We construct a certain class of unitary representations of the Galilean line group and show that these representations determine the structure of quantum mechanics in non-inertial reference frames. Our representations of the Galilean line group contain the usual unitary projective representations of the Galilei group, but have a more intricate cocycle structure. The transformation formula for the Hamiltonian under the Galilean line group shows that in a non-inertial reference frame it acquires a fictitious potential energy term that is proportional to the inertial mass, suggesting the equivalence of inertial mass and gravitational mass in quantum mechanics. - Highlights: Black-Right-Pointing-Pointer A formulation of Galilean quantum mechanics in non-inertial reference frames is given. Black-Right-Pointing-Pointer The key concept is the Galilean line group, an infinite dimensional group. Black-Right-Pointing-Pointer Unitary, cocycle representations of the Galilean line group are constructed. Black-Right-Pointing-Pointer A non-central extension of the group underlies these representations. Black-Right-Pointing-Pointer Quantum equivalence principle and gravity emerge from these representations.

  17. Quantum Locality?

    SciTech Connect

    Stapp, Henry

    2011-11-10

    Robert Griffiths has recently addressed, within the framework of a ‘consistent quantum theory’ (CQT) that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues, on the basis of his examination of certain arguments that claim to demonstrate the existence of such nonlocal influences, that such influences do not exist. However, his examination was restricted mainly to hidden-variable-based arguments that include in their premises some essentially classical-physics-type assumptions that are fundamentally incompatible with the precepts of quantum physics. One cannot logically prove properties of a system by attributing to the system properties alien to that system. Hence Griffiths’ rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his ‘consistent quantum theory’ shows that the cited proof is valid within that restrictive framework. This necessary existence, within the ‘consistent’ framework, of long range essentially instantaneous influences refutes the claim made by Griffiths that his ‘consistent’ framework is superior to the orthodox quantum theory of von Neumann because it does not entail instantaneous influences. An added section responds to Griffiths’ reply, which cites a litany of ambiguities that seem to restrict, devastatingly, the scope of his CQT formalism, apparently to buttress his claim that my use of that formalism to validate the nonlocality theorem is flawed. But the

  18. Coriolis Force

    NASA Astrophysics Data System (ADS)

    Marciuc, Daly; Solschi, Viorel

    2017-04-01

    Understanding the Coriolis effect is essential for explaining the movement of air masses and ocean currents. The lesson we propose aims to familiarize students with the manifestation of the Coriolis effect. Students are guided to build, using the GeoGebra software, a simulation of the motion of a body, related to a rotating reference system. The mathematical expression of the Coriolis force is deduced, for particular cases, and the Foucault's pendulum is presented and explained. Students have the opportunity to deepen the subject, by developing materials related to topics such as: • Global Wind Pattern • Ocean Currents • Coriolis Effect in Long Range Shooting • Finding the latitude with a Foucault Pendulum

  19. Decoding the quantum horizon

    NASA Astrophysics Data System (ADS)

    Hayden, Patrick; Myers, Robert

    2017-01-01

    Patrick Hayden and Robert Myers describe how the study of “qubits”, quantum bits of information, may hold the key to uniting quantum theory and general relativity into a unified theory of quantum gravity

  20. Quantum probability and quantum decision-making.

    PubMed

    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.

  1. Quantum coherence and correlations in quantum system

    PubMed Central

    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

  2. Relativistic quantum cryptography

    SciTech Connect

    Molotkov, S. N.

    2011-03-15

    A new protocol of quantum key distribution is proposed to transmit keys through free space. Along with quantum-mechanical restrictions on the discernibility of nonorthogonal quantum states, the protocol uses additional restrictions imposed by special relativity theory. Unlike all existing quantum key distribution protocols, this protocol ensures key secrecy for a not strictly one-photon source of quantum states and an arbitrary length of a quantum communication channel.

  3. Quantum Error Correction

    DTIC Science & Technology

    2005-07-06

    many families of quantum MDS codes. 15. SUBJECT TERMS Quantum Information Science , Quantum Algorithms, Quantum Cryptography 16. SECURITY...separable codes over alphabets of arbitrary size,” a preprint, 2005; to be presented at ERATO conference on quantum information science , Tokyo, Japan...β, γ〉〉 = 1. Due to the Chinese remainder theorem, we have one more equivalent ∗ERATO Conference on Quantum Information Science , 2005 †jkim

  4. Quantum algorithms: an overview

    NASA Astrophysics Data System (ADS)

    Montanaro, Ashley

    2016-01-01

    Quantum computers are designed to outperform standard computers by running quantum algorithms. Areas in which quantum algorithms can be applied include cryptography, search and optimisation, simulation of quantum systems and solving large systems of linear equations. Here we briefly survey some known quantum algorithms, with an emphasis on a broad overview of their applications rather than their technical details. We include a discussion of recent developments and near-term applications of quantum algorithms.

  5. Quantum Correlations Evolution Asymmetry in Quantum Channels

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  6. Interference of quantum market strategies

    NASA Astrophysics Data System (ADS)

    Piotrowski, Edward W.; Sładkowski, Jan; Syska, Jacek

    2003-02-01

    Recent development in quantum computation and quantum information theory allows to extend the scope of game theory for the quantum world. The paper is devoted to the analysis of interference of quantum strategies in quantum market games.

  7. Quantum statistical gravity: time dilation due to local information in many-body quantum systems

    NASA Astrophysics Data System (ADS)

    Sels, Dries; Wouters, Michiel

    2017-08-01

    We propose a generic mechanism for the emergence of a gravitational potential that acts on all classical objects in a quantum system. Our conjecture is based on the analysis of mutual information in many-body quantum systems. Since measurements in quantum systems affect the surroundings through entanglement, a measurement at one position reduces the entropy in its neighbourhood. This reduction in entropy can be described by a local temperature, that is directly related to the gravitational potential. A crucial ingredient in our argument is that ideal classical mechanical motion occurs at constant probability. This definition is motivated by the analysis of entropic forces in classical systems.

  8. Quantum nondemolition measurements of harmonic oscillators

    NASA Technical Reports Server (NTRS)

    Thorne, K. S.; Caves, C. M.; Zimmermann, M.; Sandberg, V. D.; Drever, R. W. P.

    1978-01-01

    Measuring systems to determine the real component of the complex amplitude of a harmonic oscillator are described. This amplitude is constant in the absence of driving forces, and the uncertainty principle accounts for the fact that only the real component can be measured precisely and continuously ('quantum nondemolition measurement'). Application of the measuring systems to the detection of gravitational waves is considered.

  9. Quantum Universe

    NASA Astrophysics Data System (ADS)

    Mukhanov, V. F.

    2016-10-01

    In March 2013, following an accurate processing of available measurement data, the Planck Scientific Collaboration published the highest-resolution photograph ever of the early Universe when it was only a few hundred thousand years old. The photograph showed galactic seeds in sufficient detail to test some nontrivial theoretical predictions made more than thirty years ago. Most amazing was that all predictions were confirmed to be remarkably accurate. With no exaggeration, we may consider it established experimentally that quantum physics, which is normally assumed to be relevant on the atomic and subatomic scale, also works on the scale of the entire Universe, determining its structure with all its galaxies, stars, and planets.

  10. Quantum geodesy

    NASA Astrophysics Data System (ADS)

    Jitrik, Oliverio; Lanzagorta, Marco; Uhlmann, Jeffrey; Venegas-Andraca, Salvador E.

    2017-05-01

    The study of plate tectonic motion is important to generate theoretical models of the structure and dynamics of the Earth. In turn, understanding tectonic motion provides insight to develop sophisticated models that can be used for earthquake early warning systems and for nuclear forensics. Tectonic geodesy uses the position of a network of points on the surface of earth to determine the motion of tectonic plates and the deformation of the earths crust. GPS and interferometric synthetic aperture radar are commonly used techniques used in tectonic geodesy. In this paper we will describe the feasibility of interferometric synthetic aperture quantum radar and its theoretical performance for tectonic geodesy.

  11. Traceable quantum sensing and metrology relied up a quantum electrical triangle principle

    NASA Astrophysics Data System (ADS)

    Fang, Yan; Wang, Hengliang; Yang, Xinju; Wei, Jingsong

    2016-11-01

    Hybrid quantum state engineering in quantum communication and imaging1-2 needs traceable quantum sensing and metrology, which are especially critical to quantum internet3 and precision measurements4 that are important across all fields of science and technology-. We aim to set up a mode of traceable quantum sensing and metrology. We developed a method by specially transforming an atomic force microscopy (AFM) and a scanning tunneling microscopy (STM) into a conducting atomic force microscopy (C-AFM) with a feedback control loop, wherein quantum entanglement enabling higher precision was relied upon a set-point, a visible light laser beam-controlled an interferometer with a surface standard at z axis, diffractometers with lateral standards at x-y axes, four-quadrant photodiode detectors, a scanner and its image software, a phase-locked pre-amplifier, a cantilever with a kHz Pt/Au conducting tip, a double barrier tunneling junction model, a STM circuit by frequency modulation and a quantum electrical triangle principle involving single electron tunneling effect, quantum Hall effect and Josephson effect5. The average and standard deviation result of repeated measurements on a 1 nm height local micro-region of nanomedicine crystal hybrid quantum state engineering surface and its differential pA level current and voltage (dI/dV) in time domains by using C-AFM was converted into an international system of units: Siemens (S), an indicated value 0.86×10-12 S (n=6) of a relative standard uncertainty was superior over a relative standard uncertainty reference value 2.3×10-10 S of 2012 CODADA quantized conductance6. It is concluded that traceable quantum sensing and metrology is emerging.

  12. Quantum teleportation of optical quantum gates.

    PubMed

    Bartlett, Stephen D; Munro, William J

    2003-03-21

    We show that a universal set of gates for quantum computation with optics can be quantum teleported through the use of EPR entangled states, homodyne detection, and linear optics and squeezing operations conditioned on measurement outcomes. This scheme may be used for fault-tolerant quantum computation in any optical scheme (qubit or continuous-variable). The teleportation of nondeterministic nonlinear gates employed in linear optics quantum computation is discussed.

  13. Measurement-only topological quantum computation via anyonic interferometry

    SciTech Connect

    Bonderson, Parsa Freedman, Michael Nayak, Chetan

    2009-04-15

    We describe measurement-only topological quantum computation using both projective and interferometrical measurement of topological charge. We demonstrate how anyonic teleportation can be achieved using 'forced measurement' protocols for both types of measurement. Using this, it is shown how topological charge measurements can be used to generate the braiding transformations used in topological quantum computation, and hence that the physical transportation of computational anyons is unnecessary. We give a detailed discussion of the anyonics for implementation of topological quantum computation (particularly, using the measurement-only approach) in fractional quantum Hall systems.

  14. Quantum Steganography and Quantum Error-Correction

    ERIC Educational Resources Information Center

    Shaw, Bilal A.

    2010-01-01

    Quantum error-correcting codes have been the cornerstone of research in quantum information science (QIS) for more than a decade. Without their conception, quantum computers would be a footnote in the history of science. When researchers embraced the idea that we live in a world where the effects of a noisy environment cannot completely be…

  15. Quantum Hall effect in quantum electrodynamics

    SciTech Connect

    Penin, Alexander A.

    2009-03-15

    We consider the quantum Hall effect in quantum electrodynamics and find a deviation from the quantum-mechanical prediction for the Hall conductivity due to radiative antiscreening of electric charge in an external magnetic field. A weak dependence of the universal von Klitzing constant on the magnetic field strength, which can possibly be observed in a dedicated experiment, is predicted.

  16. Quantum Steganography and Quantum Error-Correction

    ERIC Educational Resources Information Center

    Shaw, Bilal A.

    2010-01-01

    Quantum error-correcting codes have been the cornerstone of research in quantum information science (QIS) for more than a decade. Without their conception, quantum computers would be a footnote in the history of science. When researchers embraced the idea that we live in a world where the effects of a noisy environment cannot completely be…

  17. Multimode optomechanical system in the quantum regime.

    PubMed

    Nielsen, William Hvidtfelt Padkær; Tsaturyan, Yeghishe; Møller, Christoffer Bo; Polzik, Eugene S; Schliesser, Albert

    2017-01-03

    We realize a simple and robust optomechanical system with a multitude of long-lived (Q > 10(7)) mechanical modes in a phononic-bandgap shielded membrane resonator. An optical mode of a compact Fabry-Perot resonator detects these modes' motion with a measurement rate (96 kHz) that exceeds the mechanical decoherence rates already at moderate cryogenic temperatures (10 K). Reaching this quantum regime entails, inter alia, quantum measurement backaction exceeding thermal forces and thus strong optomechanical quantum correlations. In particular, we observe ponderomotive squeezing of the output light mediated by a multitude of mechanical resonator modes, with quantum noise suppression up to -2.4 dB (-3.6 dB if corrected for detection losses) and bandwidths ≲90 kHz. The multimode nature of the membrane and Fabry-Perot resonators will allow multimode entanglement involving electromagnetic, mechanical, and spin degrees of freedom.

  18. Multimode optomechanical system in the quantum regime

    NASA Astrophysics Data System (ADS)

    Hvidtfelt Padkær Nielsen, William; Tsaturyan, Yeghishe; Møller, Christoffer Bo; Polzik, Eugene S.; Schliesser, Albert

    2017-01-01

    We realize a simple and robust optomechanical system with a multitude of long-lived (Q > 107) mechanical modes in a phononic-bandgap shielded membrane resonator. An optical mode of a compact Fabry–Perot resonator detects these modes’ motion with a measurement rate (96 kHz) that exceeds the mechanical decoherence rates already at moderate cryogenic temperatures (10 K). Reaching this quantum regime entails, inter alia, quantum measurement backaction exceeding thermal forces and thus strong optomechanical quantum correlations. In particular, we observe ponderomotive squeezing of the output light mediated by a multitude of mechanical resonator modes, with quantum noise suppression up to ‑2.4 dB (‑3.6 dB if corrected for detection losses) and bandwidths ≲90 kHz. The multimode nature of the membrane and Fabry–Perot resonators will allow multimode entanglement involving electromagnetic, mechanical, and spin degrees of freedom.

  19. Quantum Error Correction

    NASA Astrophysics Data System (ADS)

    Lidar, Daniel A.; Brun, Todd A.

    2013-09-01

    Prologue; Preface; Part I. Background: 1. Introduction to decoherence and noise in open quantum systems Daniel Lidar and Todd Brun; 2. Introduction to quantum error correction Dave Bacon; 3. Introduction to decoherence-free subspaces and noiseless subsystems Daniel Lidar; 4. Introduction to quantum dynamical decoupling Lorenza Viola; 5. Introduction to quantum fault tolerance Panos Aliferis; Part II. Generalized Approaches to Quantum Error Correction: 6. Operator quantum error correction David Kribs and David Poulin; 7. Entanglement-assisted quantum error-correcting codes Todd Brun and Min-Hsiu Hsieh; 8. Continuous-time quantum error correction Ognyan Oreshkov; Part III. Advanced Quantum Codes: 9. Quantum convolutional codes Mark Wilde; 10. Non-additive quantum codes Markus Grassl and Martin Rötteler; 11. Iterative quantum coding systems David Poulin; 12. Algebraic quantum coding theory Andreas Klappenecker; 13. Optimization-based quantum error correction Andrew Fletcher; Part IV. Advanced Dynamical Decoupling: 14. High order dynamical decoupling Zhen-Yu Wang and Ren-Bao Liu; 15. Combinatorial approaches to dynamical decoupling Martin Rötteler and Pawel Wocjan; Part V. Alternative Quantum Computation Approaches: 16. Holonomic quantum computation Paolo Zanardi; 17. Fault tolerance for holonomic quantum computation Ognyan Oreshkov, Todd Brun and Daniel Lidar; 18. Fault tolerant measurement-based quantum computing Debbie Leung; Part VI. Topological Methods: 19. Topological codes Héctor Bombín; 20. Fault tolerant topological cluster state quantum computing Austin Fowler and Kovid Goyal; Part VII. Applications and Implementations: 21. Experimental quantum error correction Dave Bacon; 22. Experimental dynamical decoupling Lorenza Viola; 23. Architectures Jacob Taylor; 24. Error correction in quantum communication Mark Wilde; Part VIII. Critical Evaluation of Fault Tolerance: 25. Hamiltonian methods in QEC and fault tolerance Eduardo Novais, Eduardo Mucciolo and

  20. Geometric Quantum Noise of Spin

    NASA Astrophysics Data System (ADS)

    Shnirman, Alexander; Gefen, Yuval; Saha, Arijit; Burmistrov, Igor S.; Kiselev, Mikhail N.; Altland, Alexander

    2015-05-01

    The presence of geometric phases is known to affect the dynamics of the systems involved. Here, we consider a quantum degree of freedom, moving in a dissipative environment, whose dynamics is described by a Langevin equation with quantum noise. We show that geometric phases enter the stochastic noise terms. Specifically, we consider small ferromagnetic particles (nanomagnets) or quantum dots close to Stoner instability, and investigate the dynamics of the total magnetization in the presence of tunneling coupling to the metallic leads. We generalize the Ambegaokar-Eckern-Schön effective action and the corresponding semiclassical equations of motion from the U(1) case of the charge degree of freedom to the SU(2) case of the magnetization. The Langevin forces (torques) in these equations are strongly influenced by the geometric phase. As a first but nontrivial application, we predict low temperature quantum diffusion of the magnetization on the Bloch sphere, which is governed by the geometric phase. We propose a protocol for experimental observation of this phenomenon.

  1. Quantum Walk Schemes for Universal Quantum Computation

    NASA Astrophysics Data System (ADS)

    Underwood, Michael S.

    Random walks are a powerful tool for the efficient implementation of algorithms in classical computation. Their quantum-mechanical analogues, called quantum walks, hold similar promise. Quantum walks provide a model of quantum computation that has recently been shown to be equivalent in power to the standard circuit model. As in the classical case, quantum walks take place on graphs and can undergo discrete or continuous evolution, though quantum evolution is unitary and therefore deterministic until a measurement is made. This thesis considers the usefulness of continuous-time quantum walks to quantum computation from the perspectives of both their fundamental power under various formulations, and their applicability in practical experiments. In one extant scheme, logical gates are effected by scattering processes. The results of an exhaustive search for single-qubit operations in this model are presented. It is shown that the number of distinct operations increases exponentially with the number of vertices in the scattering graph. A catalogue of all graphs on up to nine vertices that implement single-qubit unitaries at a specific set of momenta is included in an appendix. I develop a novel scheme for universal quantum computation called the discontinuous quantum walk, in which a continuous-time quantum walker takes discrete steps of evolution via perfect quantum state transfer through small 'widget' graphs. The discontinuous quantum-walk scheme requires an exponentially sized graph, as do prior discrete and continuous schemes. To eliminate the inefficient vertex resource requirement, a computation scheme based on multiple discontinuous walkers is presented. In this model, n interacting walkers inhabiting a graph with 2n vertices can implement an arbitrary quantum computation on an input of length n, an exponential savings over previous universal quantum walk schemes. This is the first quantum walk scheme that allows for the application of quantum error correction

  2. Large classical universes emerging from quantum cosmology

    SciTech Connect

    Pinto-Neto, Nelson

    2009-04-15

    It is generally believed that one cannot obtain a large universe from quantum cosmological models without an inflationary phase in the classical expanding era because the typical size of the universe after leaving the quantum regime should be around the Planck length, and the standard decelerated classical expansion after that is not sufficient to enlarge the universe in the time available. For instance, in many quantum minisuperspace bouncing models studied in the literature, solutions where the universe leaves the quantum regime in the expanding phase with appropriate size have negligible probability amplitude with respect to solutions leaving this regime around the Planck length. In this paper, I present a general class of moving Gaussian solutions of the Wheeler-DeWitt equation where the velocity of the wave in minisuperspace along the scale factor axis, which is the new large parameter introduced in order to circumvent the above-mentioned problem, induces a large acceleration around the quantum bounce, forcing the universe to leave the quantum regime sufficiently big to increase afterwards to the present size, without needing any classical inflationary phase in between, and with reasonable relative probability amplitudes with respect to models leaving the quantum regime around the Planck scale. Furthermore, linear perturbations around this background model are free of any trans-Planckian problem.

  3. The Quantum Hydrodynamic Description of Tunneling

    SciTech Connect

    Kendrick, Brian K.

    2012-06-15

    The quantum hydrodynamic approach is based on the de Broglie-Bohm formulation of quantum mechanics. The resulting fluid-like equations of motion describe the flow of probability and an accurate solution to these equations is equivalent to solving the time-dependent Schroedinger equation. Furthermore, the hydrodynamic approach provides new insight into the mechanisms as well as an alternative computational approach for treating tunneling phenomena. New concepts include well-defined 'quantum trajectories', 'quantum potential', and 'quantum force' all of which have classical analogues. The quantum potential and its associated force give rise to all quantum mechanical effects such as zero point energy, tunneling, and interference. A new numerical approach called the Iterative Finite Difference Method (IFDM) will be discussed. The IFDM is used to solve the set of non-linear coupled hydrodynamic equations. It is 2nd-order accurate in both space and time and exhibits exponential convergence with respect to the iteration count. The stability and computational efficiency of the IFDM is significantly improved by using a 'smart' Eulerian grid which has the same computational advantages as a Lagrangian or Arbitrary Lagrangian Eulerian (ALE) grid. The IFDM is also capable of treating anharmonic potentials. Example calculations using the IFDM will be presented which include: a one-dimensional Gaussian wave packet tunneling through an Eckart barrier, a one-dimensional bound-state Morse oscillator, and a two-dimensional (2D) model collinear reaction using an anharmonic potential energy surface. Approximate treatments of the quantum hydrodynamic equations will also be discussed which could allow scaling of the calculations to hundreds of degrees of freedom which is important for treating tunneling phenomena in condensed phase systems.

  4. Approaches to Quantum Gravity

    NASA Astrophysics Data System (ADS)

    Oriti, Daniele

    2009-03-01

    Preface; Part I. Fundamental Ideas and General Formalisms: 1. Unfinished revolution C. Rovelli; 2. The fundamental nature of space and time G. 't Hooft; 3. Does locality fail at intermediate length scales R. Sorkin; 4. Prolegomena to any future quantum gravity J. Stachel; 5. Spacetime symmetries in histories canonical gravity N. Savvidou; 6. Categorical geometry and the mathematical foundations of quantum gravity L. Crane; 7. Emergent relativity O. Dreyer; 8. Asymptotic safety R. Percacci; 9. New directions in background independent quantum gravity F. Markopoulou; Questions and answers; Part II: 10. Gauge/gravity duality G. Horowitz and J. Polchinski; 11. String theory, holography and quantum gravity T. Banks; 12. String field theory W. Taylor; Questions and answers; Part III: 13. Loop Quantum Gravity T. Thiemann; 14. Covariant loop quantum gravity? E. LIvine; 15. The spin foam representation of loop quantum gravity A. Perez; 16. 3-dimensional spin foam quantum gravity L. Freidel; 17. The group field theory approach to quantum gravity D. Oriti; Questions and answers; Part IV. Discrete Quantum Gravity: 18. Quantum gravity: the art of building spacetime J. Ambjørn, J. Jurkiewicz and R. Loll; 19. Quantum Regge calculations R. Williams; 20. Consistent discretizations as a road to quantum gravity R. Gambini and J. Pullin; 21. The causal set approach to quantum gravity J. Henson; Questions and answers; Part V. Effective Models and Quantum Gravity Phenomenology: 22. Quantum gravity phenomenology G. Amelino-Camelia; 23. Quantum gravity and precision tests C. Burgess; 24. Algebraic approach to quantum gravity II: non-commutative spacetime F. Girelli; 25. Doubly special relativity J. Kowalski-Glikman; 26. From quantum reference frames to deformed special relativity F. Girelli; 27. Lorentz invariance violation and its role in quantum gravity phenomenology J. Collins, A. Perez and D. Sudarsky; 28. Generic predictions of quantum theories of gravity L. Smolin; Questions and

  5. Quantum algorithms for quantum field theories.

    PubMed

    Jordan, Stephen P; Lee, Keith S M; Preskill, John

    2012-06-01

    Quantum field theory reconciles quantum mechanics and special relativity, and plays a central role in many areas of physics. We developed a quantum algorithm to compute relativistic scattering probabilities in a massive quantum field theory with quartic self-interactions (φ(4) theory) in spacetime of four and fewer dimensions. Its run time is polynomial in the number of particles, their energy, and the desired precision, and applies at both weak and strong coupling. In the strong-coupling and high-precision regimes, our quantum algorithm achieves exponential speedup over the fastest known classical algorithm.

  6. Advanced quantum communication systems

    NASA Astrophysics Data System (ADS)

    Jeffrey, Evan Robert

    Quantum communication provides several examples of communication protocols which cannot be implemented securely using only classical communication. Currently, the most widely known of these is quantum cryptography, which allows secure key exchange between parties sharing a quantum channel subject to an eavesdropper. This thesis explores and extends the realm of quantum communication. Two new quantum communication protocols are described. The first is a new form of quantum cryptography---relativistic quantum cryptography---which increases communication efficiency by exploiting a relativistic bound on the power of an eavesdropper, in addition to the usual quantum mechanical restrictions intrinsic to quantum cryptography. By doing so, we have observed over 170% improvement in communication efficiency over a similar protocol not utilizing relativity. A second protocol, Quantum Orienteering, allows two cooperating parties to communicate a specific direction in space. This application shows the possibility of using joint measurements, or projections onto an entangled state, in order to extract the maximum useful information from quantum bits. For two-qubit communication, the maximal fidelity of communication using only separable operations is 73.6%, while joint measurements can improve the efficiency to 78.9%. In addition to implementing these protocols, we have improved several resources for quantum communication and quantum computing. Specifically, we have developed improved sources of polarization-entangled photons, a low-loss quantum memory for polarization qubits, and a quantum random number generator. These tools may be applied to a wide variety of future quantum and classical information systems.

  7. Quantum Gravity and Phenomenological Philosophy

    NASA Astrophysics Data System (ADS)

    Rosen, Steven M.

    2008-06-01

    The central thesis of this paper is that contemporary theoretical physics is grounded in philosophical presuppositions that make it difficult to effectively address the problems of subject-object interaction and discontinuity inherent to quantum gravity. The core objectivist assumption implicit in relativity theory and quantum mechanics is uncovered and we see that, in string theory, this assumption leads into contradiction. To address this challenge, a new philosophical foundation is proposed based on the phenomenology of Maurice Merleau-Ponty and Martin Heidegger. Then, through the application of qualitative topology and hypernumbers, phenomenological ideas about space, time, and dimension are brought into focus so as to provide specific solutions to the problems of force-field generation and unification. The phenomenological string theory that results speaks to the inconclusiveness of conventional string theory and resolves its core contradiction.

  8. Quantum computational supremacy

    NASA Astrophysics Data System (ADS)

    Harrow, Aram W.; Montanaro, Ashley

    2017-09-01

    The field of quantum algorithms aims to find ways to speed up the solution of computational problems by using a quantum computer. A key milestone in this field will be when a universal quantum computer performs a computational task that is beyond the capability of any classical computer, an event known as quantum supremacy. This would be easier to achieve experimentally than full-scale quantum computing, but involves new theoretical challenges. Here we present the leading proposals to achieve quantum supremacy, and discuss how we can reliably compare the power of a classical computer to the power of a quantum computer.

  9. Bohmian quantum mechanics with quantum trajectories

    NASA Astrophysics Data System (ADS)

    Jeong, Yeuncheol

    The quantum trajectory method in the hydrodynamical formulation of Madelung-Bohm-Takabayasi quantum mechanics is an example of showing the cognitive importance of scientific illustrations and metaphors, especially, in this case, in computational quantum chemistry and electrical engineering. The method involves several numerical schemes of solving a set of hydrodynamical equations of motion for probability density fluids, based on the propagation of those probability density trajectories. The quantum trajectory method gives rise to, for example, an authentic quantum electron transport theory of motion to, among others, classically-minded applied scientists who probably have less of a commitment to traditional quantum mechanics. They were not the usual audience of quantum mechanics and simply choose to use a non-Copenhagen type interpretation to their advantage. Thus, the metaphysical issues physicists had a trouble with are not the main concern of the scientists. With the advantages of a visual and illustrative trajectory, the quantum theory of motion by Bohm effectively bridges quantum and classical physics, especially, in the mesoscale domain. Without having an abrupt shift in actions and beliefs from the classical to the quantum world, scientists and engineers are able to enjoy human cognitive capacities extended into the quantum mechanical domain.

  10. A quantum-quantum Metropolis algorithm.

    PubMed

    Yung, Man-Hong; Aspuru-Guzik, Alán

    2012-01-17

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

  11. Uncertainty under quantum measures and quantum memory

    NASA Astrophysics Data System (ADS)

    Xiao, Yunlong; Jing, Naihuan; Li-Jost, Xianqing

    2017-04-01

    The uncertainty principle restricts potential information one gains about physical properties of the measured particle. However, if the particle is prepared in entanglement with a quantum memory, the corresponding entropic uncertainty relation will vary. Based on the knowledge of correlations between the measured particle and quantum memory, we have investigated the entropic uncertainty relations for two and multiple measurements and generalized the lower bounds on the sum of Shannon entropies without quantum side information to those that allow quantum memory. In particular, we have obtained generalization of Kaniewski-Tomamichel-Wehner's bound for effective measures and majorization bounds for noneffective measures to allow quantum side information. Furthermore, we have derived several strong bounds for the entropic uncertainty relations in the presence of quantum memory for two and multiple measurements. Finally, potential applications of our results to entanglement witnesses are discussed via the entropic uncertainty relation in the absence of quantum memory.

  12. Quantum signatures of chaos or quantum chaos?

    SciTech Connect

    Bunakov, V. E.

    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.

  13. Quantum signatures of chaos or quantum chaos?

    NASA Astrophysics Data System (ADS)

    Bunakov, V. E.

    2016-11-01

    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.

  14. Secure quantum signatures using insecure quantum channels

    NASA Astrophysics Data System (ADS)

    Amiri, Ryan; Wallden, Petros; Kent, Adrian; Andersson, Erika

    2016-03-01

    Digital signatures are widely used in modern communication to guarantee authenticity and transferability of messages. The security of currently used classical schemes relies on computational assumptions. We present a quantum signature scheme that does not require trusted quantum channels. We prove that it is unconditionally secure against the most general coherent attacks, and show that it requires the transmission of significantly fewer quantum states than previous schemes. We also show that the quantum channel noise threshold for our scheme is less strict than for distilling a secure key using quantum key distribution. This shows that "direct" quantum signature schemes can be preferable to signature schemes relying on secret shared keys generated using quantum key distribution.

  15. Quantum key management

    DOEpatents

    Hughes, Richard John; Thrasher, James Thomas; Nordholt, Jane Elizabeth

    2016-11-29

    Innovations for quantum key management harness quantum communications to form a cryptography system within a public key infrastructure framework. In example implementations, the quantum key management innovations combine quantum key distribution and a quantum identification protocol with a Merkle signature scheme (using Winternitz one-time digital signatures or other one-time digital signatures, and Merkle hash trees) to constitute a cryptography system. More generally, the quantum key management innovations combine quantum key distribution and a quantum identification protocol with a hash-based signature scheme. This provides a secure way to identify, authenticate, verify, and exchange secret cryptographic keys. Features of the quantum key management innovations further include secure enrollment of users with a registration authority, as well as credential checking and revocation with a certificate authority, where the registration authority and/or certificate authority can be part of the same system as a trusted authority for quantum key distribution.

  16. Optimal Blind Quantum Computation

    NASA Astrophysics Data System (ADS)

    Mantri, Atul; Pérez-Delgado, Carlos A.; Fitzsimons, Joseph F.

    2013-12-01

    Blind quantum computation allows a client with limited quantum capabilities to interact with a remote quantum computer to perform an arbitrary quantum computation, while keeping the description of that computation hidden from the remote quantum computer. While a number of protocols have been proposed in recent years, little is currently understood about the resources necessary to accomplish the task. Here, we present general techniques for upper and lower bounding the quantum communication necessary to perform blind quantum computation, and use these techniques to establish concrete bounds for common choices of the client’s quantum capabilities. Our results show that the universal blind quantum computation protocol of Broadbent, Fitzsimons, and Kashefi, comes within a factor of (8)/(3) of optimal when the client is restricted to preparing single qubits. However, we describe a generalization of this protocol which requires exponentially less quantum communication when the client has a more sophisticated device.

  17. Randomness: Quantum versus classical

    NASA Astrophysics Data System (ADS)

    Khrennikov, Andrei

    2016-05-01

    Recent tremendous development of quantum information theory has led to a number of quantum technological projects, e.g. quantum random generators. This development had stimulated a new wave of interest in quantum foundations. One of the most intriguing problems of quantum foundations is the elaboration of a consistent and commonly accepted interpretation of a quantum state. Closely related problem is the clarification of the notion of quantum randomness and its interrelation with classical randomness. In this short review, we shall discuss basics of classical theory of randomness (which by itself is very complex and characterized by diversity of approaches) and compare it with irreducible quantum randomness. We also discuss briefly “digital philosophy”, its role in physics (classical and quantum) and its coupling to the information interpretation of quantum mechanics (QM).

  18. Measurement of non-monotonic Casimir forces between silicon nanostructures

    NASA Astrophysics Data System (ADS)

    Tang, L.; Wang, M.; Ng, C. Y.; Nikolic, M.; Chan, C. T.; Rodriguez, A. W.; Chan, H. B.

    2017-01-01

    Casimir forces are of fundamental interest because they originate from quantum fluctuations of the electromagnetic field. Apart from controlling this force via the optical properties of materials, a number of novel geometries have been proposed to generate repulsive and/or non-monotonic Casimir forces between bodies separated by vacuum gaps. Experimental realization of these geometries, however, is hindered by the difficulties in alignment when the bodies are brought into close proximity. Here, using an on-chip platform with integrated force sensors and actuators, we circumvent the alignment problem and measure the Casimir force between two surfaces with nanoscale protrusions. We demonstrate that the force depends non-monotonically on the displacement. At some displacements, the Casimir force leads to an effective stiffening of the nanomechanical spring. Our findings pave the way for exploiting the Casimir force in nanomechanical systems using structures of complex and non-conventional shapes.

  19. Diagrammatic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Kauffman, Louis H.; Lomonaco, Samuel J.

    2015-05-01

    This paper explores how diagrams of quantum processes can be used for modeling and for quantum epistemology. The paper is a continuation of the discussion where we began this formulation. Here we give examples of quantum networks that represent unitary transformations by dint of coherence conditions that constitute a new form of non-locality. Local quantum devices interconnected in space can form a global quantum system when appropriate coherence conditions are maintained.

  20. Quantum Virtual Machine (QVM)

    SciTech Connect

    McCaskey, Alexander J.

    2016-11-18

    There is a lack of state-of-the-art HPC simulation tools for simulating general quantum computing. Furthermore, there are no real software tools that integrate current quantum computers into existing classical HPC workflows. This product, the Quantum Virtual Machine (QVM), solves this problem by providing an extensible framework for pluggable virtual, or physical, quantum processing units (QPUs). It enables the execution of low level quantum assembly codes and returns the results of such executions.