Two-time correlation function of an open quantum system in contact with a Gaussian reservoir

NASA Astrophysics Data System (ADS)

Ban, Masashi; Kitajima, Sachiko; Shibata, Fumiaki

2018-05-01

An exact formula of a two-time correlation function is derived for an open quantum system which interacts with a Gaussian thermal reservoir. It is provided in terms of functional derivative with respect to fictitious fields. A perturbative expansion and its diagrammatic representation are developed, where the small expansion parameter is related to a correlation time of the Gaussian thermal reservoir. The two-time correlation function of the lowest order is equivalent to that calculated by means of the quantum regression theorem. The result clearly shows that the violation of the quantum regression theorem is caused by a finiteness of the reservoir correlation time. By making use of an exactly solvable model consisting of a two-level system and a set of harmonic oscillators, it is shown that the two-time correlation function up to the first order is a good approximation to the exact one.

Expectation-Based Control of Noise and Chaos

NASA Technical Reports Server (NTRS)

Zak, Michael

2006-01-01

A proposed approach to control of noise and chaos in dynamic systems would supplement conventional methods. The approach is based on fictitious forces composed of expectations governed by Fokker-Planck or Liouville equations that describe the evolution of the probability densities of the controlled parameters. These forces would be utilized as feedback control forces that would suppress the undesired diffusion of the controlled parameters. Examples of dynamic systems in which the approach is expected to prove beneficial include spacecraft, electronic systems, and coupled lasers.

Hypothesis on the nature of time

NASA Astrophysics Data System (ADS)

Coumbe, D. N.

2015-06-01

We present numerical evidence that fictitious diffusing particles in the causal dynamical triangulation (CDT) approach to quantum gravity exceed the speed of light on small distance scales. We argue this superluminal behavior is responsible for the appearance of dimensional reduction in the spectral dimension. By axiomatically enforcing a scale invariant speed of light we show that time must dilate as a function of relative scale, just as it does as a function of relative velocity. By calculating the Hausdorff dimension of CDT diffusion paths we present a seemingly equivalent dual description in terms of a scale dependent Wick rotation of the metric. Such a modification to the nature of time may also have relevance for other approaches to quantum gravity.

Dynamics of some fictitious satellites of Venus and Mars

NASA Astrophysics Data System (ADS)

Yokoyama, Tadashi

1999-05-01

The dynamics of some fictitious satellites of Venus and Mars are studied considering only solar perturbation and the oblateness of the planet, as disturbing forces. Several numerical integrations of the averaged system, taking different values of the obliquity of ecliptic (ε), show the existence of strong chaotic motion, provided that the semi major axis is near a critical value. As a consequence, large increase of eccentricities occur and the satellites may collide with the planet or cross possible internal orbits. Even starting from almost circular and equatorial orbits, most satellites can easily reach prohibitive values. The extension of the chaotic zone depends clearly on the value of ε, so that, previous regular regions may become chaotic, provided ε increases sufficiently.

Self-Supervised Dynamical Systems

NASA Technical Reports Server (NTRS)

Zak, Michail

2003-01-01

Some progress has been made in a continuing effort to develop mathematical models of the behaviors of multi-agent systems known in biology, economics, and sociology (e.g., systems ranging from single or a few biomolecules to many interacting higher organisms). Living systems can be characterized by nonlinear evolution of probability distributions over different possible choices of the next steps in their motions. One of the main challenges in mathematical modeling of living systems is to distinguish between random walks of purely physical origin (for instance, Brownian motions) and those of biological origin. Following a line of reasoning from prior research, it has been assumed, in the present development, that a biological random walk can be represented by a nonlinear mathematical model that represents coupled mental and motor dynamics incorporating the psychological concept of reflection or self-image. The nonlinear dynamics impart the lifelike ability to behave in ways and to exhibit patterns that depart from thermodynamic equilibrium. Reflection or self-image has traditionally been recognized as a basic element of intelligence. The nonlinear mathematical models of the present development are denoted self-supervised dynamical systems. They include (1) equations of classical dynamics, including random components caused by uncertainties in initial conditions and by Langevin forces, coupled with (2) the corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces, denoted supervising forces, composed of probability densities and functionals thereof. The equations of classical mechanics represent motor dynamics that is, dynamics in the traditional sense, signifying Newton s equations of motion. The evolution of the probability densities represents mental dynamics or self-image. Then the interaction between the physical and metal aspects of a monad is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. This feedback is what makes the evolution of probability densities nonlinear. The deviation from linear evolution can be characterized, in a sense, as an expression of free will. It has been demonstrated that probability densities can approach prescribed attractors while exhibiting such patterns as shock waves, solitons, and chaos in probability space. The concept of self-supervised dynamical systems has been considered for application to diverse phenomena, including information-based neural networks, cooperation, competition, deception, games, and control of chaos. In addition, a formal similarity between the mathematical structures of self-supervised dynamical systems and of quantum-mechanical systems has been investigated.

Mass-Related Dynamical Barriers in Triatomic Reactions

NASA Astrophysics Data System (ADS)

Yanao, T.; Koon, W. S.; Marsden, J. E.

2006-06-01

A methodology is given to determine the effect of different mass distributions for triatomic reactions using the geometry of shape space. Atomic masses are incorporated into the non-Euclidean shape space metric after the separation of rotations. Using the equations of motion in this non-Euclidean shape space, an averaged field of velocity-dependent fictitious forces is determined. This force field, as opposed to the force arising from the potential, dominates branching ratios of isomerization dynamics of a triatomic molecule. This methodology may be useful for qualitative prediction of branching ratios in general triatomic reactions.

Double-time correlation functions of two quantum operations in open systems

NASA Astrophysics Data System (ADS)

Ban, Masashi

2017-10-01

A double-time correlation function of arbitrary two quantum operations is studied for a nonstationary open quantum system which is in contact with a thermal reservoir. It includes a usual correlation function, a linear response function, and a weak value of an observable. Time evolution of the correlation function can be derived by means of the time-convolution and time-convolutionless projection operator techniques. For this purpose, a quasidensity operator accompanied by a fictitious field is introduced, which makes it possible to derive explicit formulas for calculating a double-time correlation function in the second-order approximation with respect to a system-reservoir interaction. The derived formula explicitly shows that the quantum regression theorem for calculating the double-time correlation function cannot be used if a thermal reservoir has a finite correlation time. Furthermore, the formula is applied for a pure dephasing process and a linear dissipative process. The quantum regression theorem and the the Leggett-Garg inequality are investigated for an open two-level system. The results are compared with those obtained by exact calculation to examine whether the formula is a good approximation.

Absence of effects of an in-plane magnetic field in a quasi-two-dimensional electron system

NASA Astrophysics Data System (ADS)

Brandt, F. T.; Sánchez-Monroy, J. A.

2018-03-01

The dynamics of a quasi-two-dimensional electron system (q2DES) in the presence of a tilted magnetic field is reconsidered employing the thin-layer method. We derive the effective equations for relativistic and nonrelativistic q2DESs. Through a perturbative expansion, we show that while the magnetic length is much greater than the confinement width, the in-plane magnetic field only affects the particle dynamics through the spin. Therefore, effects due to an in-plane magnetic vector potential reported previously in the literature for 2D quantum rings, 2D quantum dots and graphene are fictitious. In particular, the so-called pseudo chiral magnetic effect recently proposed in graphene is not realistic.

A fictitious domain approach for the simulation of dense suspensions

NASA Astrophysics Data System (ADS)

Gallier, Stany; Lemaire, Elisabeth; Lobry, Laurent; Peters, François

2014-01-01

Low Reynolds number concentrated suspensions do exhibit an intricate physics which can be partly unraveled by the use of numerical simulation. To this end, a Lagrange multiplier-free fictitious domain approach is described in this work. Unlike some methods recently proposed, the present approach is fully Eulerian and therefore does not need any transfer between the Eulerian background grid and some Lagrangian nodes attached to particles. Lubrication forces between particles play an important role in the suspension rheology and have been properly accounted for in the model. A robust and effective lubrication scheme is outlined which consists in transposing the classical approach used in Stokesian Dynamics to our present direct numerical simulation. This lubrication model has also been adapted to account for solid boundaries such as walls. Contact forces between particles are modeled using a classical Discrete Element Method (DEM), a widely used method in granular matter physics. Comprehensive validations are presented on various one-particle, two-particle or three-particle configurations in a linear shear flow as well as some O(103) and O(104) particle simulations.

Relativistic theory of particles in a scattering flow I: basic equations, diffusion and drift.

NASA Astrophysics Data System (ADS)

Achterberg, A.; Norman, C. A.

2018-06-01

We reconsider the theory of particle transport in a scattering medium, allowing for relativistic flow velocities. The theory uses a mixed set of variables, with position and time measured in the Laboratory Frame, and particle energy and momentum measured in the Fluid Rest Frame, the reference frame where scattering is assumed to be elastic. We give a new derivation for the fictitious force terms in the equation of motion that are present if the Fluid Rest Frame is not an inertial frame. By using a 3+1 notation we discuss the physical interpretation of the different terms in the fictitious force. It is shown that different approaches to the problem of particle propagation in a magnetized medium due to Skilling (1975) and Kulsrud (1983) are largely equivalent. We extend known results for non-relativistic flows to include the effects of cross-field diffusion for cosmic rays in a magnetized plasma. We also carefully consider the correct form of the diffusion approximation for scattering, and show that the resulting equations can be cast in conservation form.

The error of L5/S1 joint moment calculation in a body-centered non-inertial reference frame when the fictitious force is ignored.

PubMed

Xu, Xu; Faber, Gert S; Kingma, Idsart; Chang, Chien-Chi; Hsiang, Simon M

2013-07-26

In ergonomics studies, linked segment models are commonly used for estimating dynamic L5/S1 joint moments during lifting tasks. The kinematics data input to these models are with respect to an arbitrary stationary reference frame. However, a body-centered reference frame, which is defined using the position and the orientation of human body segments, is sometimes used to conveniently identify the location of the load relative to the body. When a body-centered reference frame is moving with the body, it is a non-inertial reference frame and fictitious force exists. Directly applying a linked segment model to the kinematics data with respect to a body-centered non-inertial reference frame will ignore the effect of this fictitious force and introduce errors during L5/S1 moment estimation. In the current study, various lifting tasks were performed in the laboratory environment. The L5/S1 joint moments during the lifting tasks were calculated by a linked segment model with respect to a stationary reference frame and to a body-centered non-inertial reference frame. The results indicate that applying a linked segment model with respect to a body-centered non-inertial reference frame will result in overestimating the peak L5/S1 joint moments of the coronal plane, sagittal plane, and transverse plane during lifting tasks by 78%, 2%, and 59% on average, respectively. The instant when the peak moment occurred was delayed by 0.13, 0.03, and 0.09s on average, correspondingly for the three planes. The root-mean-square errors of the L5/S1 joint moment for the three planes are 21Nm, 19Nm, and 9Nm, correspondingly. Copyright © 2013 Elsevier Ltd. All rights reserved.

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.

Effects of spacecraft motions on fluids experiments

NASA Technical Reports Server (NTRS)

Gans, R. F.

1981-01-01

The equations of motion governing an incompressible fluid contained in an orbiting laboratory were examined to isolate various fictitious forces and their relative influence on the fluid. The forces are divided into those arising from the orbital motions and those arising from small local motions of the spacecraft about its center of mass. The latter dominate the nonrotating experiments. Both are important for rotating experiments. A brief discussion of the onset of time-dependence and violent instability in earth-based rotating and processing systems is given.

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.

Complexity for Survival of Living Systems

NASA Technical Reports Server (NTRS)

Zak, Michail

2009-01-01

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

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.

Joint Command Decision Support System

DTIC Science & Technology

2011-06-01

2010 Olympics and Paralympics games , about a hundred agencies and organizations were involved with the safety and security of the games . Accordingly...Joint Task Force Games (JTFG) staff members were augmented with other Command Staff from Canada Command and Canadian Operational Support Command...CANOSCOM) to create an operational HQ. The scenario used for demonstration was based on fictitious Olympic Games (Breton and Guitouni 2008). The scenario

Newton-Cartan Gravity in Noninertial Reference Frames

NASA Astrophysics Data System (ADS)

Rodriguez, Leo; St. Germaine-Fuller, James; Wickramasekara, Sujeev

2015-03-01

We study Newton-Cartan gravity under transformations into all noninertial, nonrelativistic reference frames. These transformations form an infinite dimensional Lie group, called the Galilean line group, which contains as a subgroup the Galilei group. The fictitious forces of noninertial reference frames are encoded in the Cartan connection transformed under the Galilean line group. These fictitious forces, which are coordinate effects, do not contribute to the Ricci tensor. Only the 00-component of the Ricci tensor is non-zero and equals (4 π times) the matter density in all reference frames. While the Ricci field equation and Gauss' law are fulfilled by the physical matter density in inertial and linearly accelerating reference frames, in rotating reference frames Gauss' law holds for an effective mass density that differs from the physical matter density. This effective density has its origin in the simulated magnetic field of rotating frames, highlighting a striking difference between linearly and rotationally accelerating frames. The equations governing the simulated fields have the same form as Maxwell's equations, a surprising result given that these equations obey special relativity (and U (1) -gauge symmetry), rather than Galilean symmetry. This work was supported in part by the HHMI Undergraduate Science Education Award 52006298 and the Grinnell College Academic Affairs' CSFS and MAP programs.

Analysis of solid particles falling down and interacting in a channel with sedimentation using fictitious boundary method

NASA Astrophysics Data System (ADS)

Usman, K.; Walayat, K.; Mahmood, R.; Kousar, N.

2018-06-01

We have examined the behavior of solid particles in particulate flows. The interaction of particles with each other and with the fluid is analyzed. Solid particles can move freely through a fixed computational mesh using an Eulerian approach. Fictitious boundary method (FBM) is used for treating the interaction between particles and the fluid. Hydrodynamic forces acting on the particle's surface are calculated using an explicit volume integral approach. A collision model proposed by Glowinski, Singh, Joseph and coauthors is used to handle particle-wall and particle-particle interactions. The particulate flow is computed using multigrid finite element solver FEATFLOW. Numerical experiments are performed considering two particles falling and colliding and sedimentation of many particles while interacting with each other. Results for these experiments are presented and compared with the reference values. Effects of the particle-particle interaction on the motion of the particles and on the physical behavior of the fluid-particle system has been analyzed.

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.

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.

KSC-04PD-2441

NASA Technical Reports Server (NTRS)

2004-01-01

KENNEDY SPACE CENTER, FLA. On Launch Pad 39A, a rescue force climbs into slidewire baskets on the Fixed Service Structure during an emergency egress scenario. The four-hour exercise simulated normal launch countdown operations, with the added challenge of a fictitious event causing an evacuation of the vehicle and launch pad. It tested the teams rescue approaches on the Fixed Service Structure, slidewire basket evacuation, triage care and transportation of injured personnel to hospitals, as well as communications and coordination.

Unitary cocycle representations of the Galilean line group: Quantum mechanical principle of equivalence

DOE Office of Scientific and Technical Information (OSTI.GOV)

MacGregor, B.R.; McCoy, A.E.; Wickramasekara, S., E-mail: wickrama@grinnell.edu

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-inertialmore » 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.« less

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. © The Author(s) 2014.

The manipulator tool state classification based on inertia forces analysis

NASA Astrophysics Data System (ADS)

Gierlak, Piotr

2018-07-01

In this article, we discuss the detection of damage to the cutting tool used in robotised light mechanical processing. Continuous monitoring of the state of the tool mounted in the tool holder of the robot is required due to the necessity to save time. The tool is a brush with ceramic fibres used for surface grinding. A typical example of damage to the brush is the breaking of fibres, resulting in a tool imbalance and vibrations at a high rotational speed, e.g. during grinding. This also results in a limited operating surface of the tool and a decrease in the efficiency of processing. While an imbalanced tool is spinning, fictitious forces occur that carry the information regarding the balance of the tool. The forces can be measured using a force sensor located in the end-effector of the robot allowing the assessment of the damage to the brush in an automatized way, devoid of any operator.

Ephemeral penalty functions for contact-impact dynamics

NASA Technical Reports Server (NTRS)

De La Fuente, Horacio M.; Felippa, Carlos A.

1991-01-01

The use of penalty functions to treat a class of structural contact-impact problems is investigated, with emphasis on ones in which the impact phenomena are primarily nondestructive in nature and in which only the gross characterization of the response is required. The dynamic equations of motion are integrated by the difference method. The penalty is represented as an ephemeral fictitious nonlinear spring that is inserted on anticipation of contact. The magnitude and variation of the penalty force is determined through energy balancing considerations. The 'bell shape' of the penalty force function for positive gap was found to be satisfactory, as it depends on only two parameters that can be directly assigned the physical meaning of force and distance. The determination of force law parameters by energy balance worked well. The incorporation of restitution coefficients by the area balancing method yielded excellent results, and no substantial modifications are anticipated. Extensional penalty springs are obviously sufficient for the simple examples treated.

A game theoretic controller for a linear time-invariant system with parameter uncertainty and its application to the Space Station

NASA Technical Reports Server (NTRS)

Rhee, Ihnseok; Speyer, Jason L.

1990-01-01

A game theoretic controller is developed for a linear time-invariant system with parameter uncertainties in system and input matrices. The input-output decomposition modeling for the plant uncertainty is adopted. The uncertain dynamic system is represented as an internal feedback loop in which the system is assumed forced by fictitious disturbance caused by the parameter uncertainty. By considering the input and the fictitious disturbance as two noncooperative players, a differential game problem is constructed. It is shown that the resulting time invariant controller stabilizes the uncertain system for a prescribed uncertainty bound. This game theoretic controller is applied to the momentum management and attitude control of the Space Station in the presence of uncertainties in the moments of inertia. Inclusion of the external disturbance torque to the design procedure results in a dynamical feedback controller which consists of conventional PID control and cyclic disturbance rejection filter. It is shown that the game theoretic design, comparing to the LQR design or pole placement design, improves the stability robustness with respect to inertia variations.

Stabilization of time domain acoustic boundary element method for the exterior problem avoiding the nonuniqueness.

PubMed

Jang, Hae-Won; Ih, Jeong-Guon

2013-03-01

The time domain boundary element method (TBEM) to calculate the exterior sound field using the Kirchhoff integral has difficulties in non-uniqueness and exponential divergence. In this work, a method to stabilize TBEM calculation for the exterior problem is suggested. The time domain CHIEF (Combined Helmholtz Integral Equation Formulation) method is newly formulated to suppress low order fictitious internal modes. This method constrains the surface Kirchhoff integral by forcing the pressures at the additional interior points to be zero when the shortest retarded time between boundary nodes and an interior point elapses. However, even after using the CHIEF method, the TBEM calculation suffers the exponential divergence due to the remaining unstable high order fictitious modes at frequencies higher than the frequency limit of the boundary element model. For complete stabilization, such troublesome modes are selectively adjusted by projecting the time response onto the eigenspace. In a test example for a transiently pulsating sphere, the final average error norm of the stabilized response compared to the analytic solution is 2.5%.

Optical characterization of randomly microrough surfaces covered with very thin overlayers using effective medium approximation and Rayleigh-Rice theory

NASA Astrophysics Data System (ADS)

Ohlídal, Ivan; Vohánka, Jiří; Čermák, Martin; Franta, Daniel

2017-10-01

The modification of the effective medium approximation for randomly microrough surfaces covered by very thin overlayers based on inhomogeneous fictitious layers is formulated. The numerical analysis of this modification is performed using simulated ellipsometric data calculated using the Rayleigh-Rice theory. The system used to perform this numerical analysis consists of a randomly microrough silicon single crystal surface covered with a SiO2 overlayer. A comparison to the effective medium approximation based on homogeneous fictitious layers is carried out within this numerical analysis. For ellipsometry of the system mentioned above the possibilities and limitations of both the effective medium approximation approaches are discussed. The results obtained by means of the numerical analysis are confirmed by the ellipsometric characterization of two randomly microrough silicon single crystal substrates covered with native oxide overlayers. It is shown that the effective medium approximation approaches for this system exhibit strong deficiencies compared to the Rayleigh-Rice theory. The practical consequences implied by these results are presented. The results concerning the random microroughness are verified by means of measurements performed using atomic force microscopy.

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.

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.

Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis.

PubMed

Stauch, Tim; Dreuw, Andreas

2016-11-23

In quantum mechanochemistry, quantum chemical methods are used to describe molecules under the influence of an external force. The calculation of geometries, energies, transition states, reaction rates, and spectroscopic properties of molecules on the force-modified potential energy surfaces is the key to gain an in-depth understanding of mechanochemical processes at the molecular level. In this review, we present recent advances in the field of quantum mechanochemistry and introduce the quantum chemical methods used to calculate the properties of molecules under an external force. We place special emphasis on quantum chemical force analysis tools, which can be used to identify the mechanochemically relevant degrees of freedom in a deformed molecule, and spotlight selected applications of quantum mechanochemical methods to point out their synergistic relationship with experiments.

Linear response and correlation of a self-propelled particle in the presence of external fields

NASA Astrophysics Data System (ADS)

Caprini, Lorenzo; Marini Bettolo Marconi, Umberto; Vulpiani, Angelo

2018-03-01

We study the non-equilibrium properties of non interacting active Ornstein-Uhlenbeck particles (AOUP) subject to an external nonuniform field using a Fokker-Planck approach with a focus on the linear response and time-correlation functions. In particular, we compare different methods to compute these functions including the unified colored noise approximation (UCNA). The AOUP model, described by the position of the particle and the active force acting on it, is usually mapped into a Markovian process, describing the motion of a fictitious passive particle in terms of its position and velocity, where the effect of the activity is transferred into a position-dependent friction. We show that the form of the response function of the AOUP depends on whether we put the perturbation on the position and keep unperturbed the active force in the original variables or perturb the position and maintain unperturbed the velocity in the transformed variables. Indeed, as a result of the change of variables the perturbation on the position becomes a perturbation both on the position and on the fictitious velocity. We test these predictions by considering the response for three types of convex potentials: quadratic, quartic and double-well potential. Moreover, by comparing the response of the AOUP model with the corresponding response of the UCNA model we conclude that although the stationary properties are fairly well approximated by the UCNA, the non equilibrium properties are not, an effect which is not negligible when the persistence time is large.

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

Numerical study of spherical Taylor-Couette flow

NASA Technical Reports Server (NTRS)

Yang, R.-J.

1989-01-01

A new technique to simulate Taylor vortices in a spherical gap between a rotating inner sphere and a stationary outer one has been developed and tested. Paths leading to zero-, one-, and two-vortex flows are designed heuristically. Fictitious symmetric boundaries near the equator are imposed, and the choice of the location of the fictitious boundaries is determined by either one- or two-vortex flow being stimulated. The imposition of one or two fictitious boundaries during the initial calculation generates the state suitable for one-or two-vortex flow to exist. After removing the fictitious boundaries, the flow settles down into its own attractor. Using this method, the three steady flow modes can be simulated by using a half domain. The technique can converge to desired flows very fast, and its results show excellent agreement with experimental ones.

Interfacial fluid instabilities and Kapitsa pendula.

PubMed

Krieger, Madison S

2017-07-01

The onset and development of instabilities is one of the central problems in fluid mechanics. Here we develop a connection between instabilities of free fluid interfaces and inverted pendula. When acted upon solely by the gravitational force, the inverted pendulum is unstable. This position can be stabilized by the Kapitsa phenomenon, in which high-frequency low-amplitude vertical vibrations of the base creates a fictitious force which opposes the gravitational force. By transforming the dynamical equations governing a fluid interface into an appropriate pendulum-type equation, we demonstrate how stability can be induced in fluid systems by properly tuned vibrations. We construct a "dictionary"-type relationship between various pendula and the classical Rayleigh-Taylor, Kelvin-Helmholtz, Rayleigh-Plateau and the self-gravitational instabilities. This makes several results in control theory and dynamical systems directly applicable to the study of tunable fluid instabilities, where the critical wavelength depends on the external forces or the instability is suppressed entirely. We suggest some applications and instances of the effect ranging in scale from microns to the radius of a galaxy.

Iterative optimizing quantization method for reconstructing three-dimensional images from a limited number of views

DOEpatents

Lee, Heung-Rae

1997-01-01

A three-dimensional image reconstruction method comprises treating the object of interest as a group of elements with a size that is determined by the resolution of the projection data, e.g., as determined by the size of each pixel. One of the projections is used as a reference projection. A fictitious object is arbitrarily defined that is constrained by such reference projection. The method modifies the known structure of the fictitious object by comparing and optimizing its four projections to those of the unknown structure of the real object and continues to iterate until the optimization is limited by the residual sum of background noise. The method is composed of several sub-processes that acquire four projections from the real data and the fictitious object: generate an arbitrary distribution to define the fictitious object, optimize the four projections, generate a new distribution for the fictitious object, and enhance the reconstructed image. The sub-process for the acquisition of the four projections from the input real data is simply the function of acquiring the four projections from the data of the transmitted intensity. The transmitted intensity represents the density distribution, that is, the distribution of absorption coefficients through the object.

Effects of structural nonlinearity on subsonic aeroelastic characteristics of an aircraft wing with control surface

NASA Astrophysics Data System (ADS)

Bae, J.-S.; Inman, D. J.; Lee, I.

2004-07-01

The nonlinear aeroelastic characteristics of an aircraft wing with a control surface are investigated. A doublet-hybrid method is used for the calculation of subsonic unsteady aerodynamic forces and the minimum-state approximation is used for the approximation of aerodynamic forces. A free vibration analysis is performed using the finite element and the fictitious mass methods. The structural nonlinearity in the control surface hinge is represented by both free-play and a bilinear nonlinearity. These nonlinearities are linearized using the describing function method. From the nonlinear flutter analysis, various types of limit cycle oscillations and periodic motions are observed in a wide range of air speeds below the linear flutter boundary. The effects of structural nonlinearities on aeroelastic characteristics are investigated.

Iterative optimizing quantization method for reconstructing three-dimensional images from a limited number of views

DOEpatents

Lee, H.R.

1997-11-18

A three-dimensional image reconstruction method comprises treating the object of interest as a group of elements with a size that is determined by the resolution of the projection data, e.g., as determined by the size of each pixel. One of the projections is used as a reference projection. A fictitious object is arbitrarily defined that is constrained by such reference projection. The method modifies the known structure of the fictitious object by comparing and optimizing its four projections to those of the unknown structure of the real object and continues to iterate until the optimization is limited by the residual sum of background noise. The method is composed of several sub-processes that acquire four projections from the real data and the fictitious object: generate an arbitrary distribution to define the fictitious object, optimize the four projections, generate a new distribution for the fictitious object, and enhance the reconstructed image. The sub-process for the acquisition of the four projections from the input real data is simply the function of acquiring the four projections from the data of the transmitted intensity. The transmitted intensity represents the density distribution, that is, the distribution of absorption coefficients through the object. 5 figs.

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.

United States Air Force Summer Research Program -- 1993. Volume 5A. Wright Laboratory

DTIC Science & Technology

1993-12-01

by an inclusion in the homogeneous material with nonelastic strain Ene plus an equivalent eigenstrain £, 30- 8 0O+ a= cm(Eo+ • Ene - E") in Q, 00+ = C...m (i0+ ill D-u, (2.3) The eigenstrain , E" is a fictitious nonelastic strain introduced to simulate the stress disturbance due to the existence of...relation is obtained to determine the eigenstrain F" Cf[E0 + S(Ene + £) - ne] = Cm[,O+ S(Ene + r") - Ene - c" in 12. (2.6) The eigenstrain E" is solved

Magnetic resonance force microscopy quantum computer with tellurium donors in silicon.

PubMed

Berman, G P; Doolen, G D; Hammel, P C; Tsifrinovich, V I

2001-03-26

We propose a magnetic resonance force microscopy (MRFM)-based nuclear spin quantum computer using tellurium impurities in silicon. This approach to quantum computing combines well-developed silicon technology and expected advances in MRFM. Our proposal does not use electrostatic gates to realize quantum logic operations.

Statics of wrinkling films

NASA Technical Reports Server (NTRS)

Zak, M.

1982-01-01

An analytical investigation of the equilibrium of wrinkling films is conducted. Zak (1979) has shown that wrinkling occurs in connection with the instability of a smooth film having no resistance to bending in the case of compression. The governing equation for the equilibrium of a film with possible regions of wrinkling is considered. The introduction of fictitious stress reduces the governing equation to a form which formally coincides with the governing equation for a string. Equilibrium conditions in the case of an absence of external forces are explored, taking into account the stretching of a semispherical film, the torsion of a convex film of revolution, and stress singularities. A study is conducted of the equilibrium under conditions in which external forces normal to the surface of a film are present. Attention is also given to the equilibrium in a potential field.

Cosmic secrets

NASA Astrophysics Data System (ADS)

Schommers, W.

1. The absolute truth. 1.1. Final truth. 1.2. Two important questions. 1.3. Why does the cosmos exist? 1.4. Are the laws of nature independent of the observer's own nature? 1.5. Self0indulgence was dominant. 1.6. Newton's mechanics and its overestimation. 1.7. Scientific realism. 1.8. An important principle: as little outside world as possible. 1.9. Inside world and outside world. 1.10. Principal questions. 1.11. How does science progress? 1.12. Final remarks -- 2. The projection principle. 2.1. The elements of space and time. 2.2. Relationship between matter and space-time. 2.3. Two relevant features. 2.4. Two kinds of "objects". 2.5. Perception processes. 2.6. Inside world and outside world. 2.7. The influence of evolution. 2.8. Information in the picture versus information in basic reality (outside reality). 2.9. Other biological systems. 2.10. How many (geometrical) objects can be in space-time? 2.11. Two types of space-time? 2.12. Summary -- 3. Fictitious realities. 3.1. Conventional quantum theory: critical remarks. 3.2. The projection principle in connection with fictitious realities. 3.3. Distribution of information. 3.4. Basic transformation effects. 3.5. Pictures within projection theory. 3.6. Auxiliary construction. 3.7. Basic laws. 3.8. Extension of conventional quantum theory. 3.9. Only processes are relevant! 3.10. Interactions. 3.11. Distance-independent interactions. 3.12. Arbitrary jumps within (r, t)-space. 3.13.Mach's principle: preliminary remarks. 3.14. Can a lone, elementary object exist in the cosmos? 3.15. The meaning of the potential functions. 3.16. Time. 3.17. Time travel in physics. 3.18. Summary -- 4. Basic reality and levels of reality. 4.1. Hard objects. 4.2. General physical laws. 4.3. States of mind. 4.4. Outside world and basic reality. 4.5. Objective processes. 4.6. Observations. 4.7. No interactions within (r, t)-space. 4.8. The general cannot be deduced from the particular. 4.9. Remarks on the notion "world equation". 4.10. On the anthropic principle. 4.11. Summary -- 5. Cosmological constant and physical reality. 5.1. Introductory remarks. 5.2. The cosmological constant. 5.3. Critical remarks on basic quantum theory. 5.4. Projection theory and the emptying. 5.5. Artificial vacuum effects!? 5.6. On the observation of physically real process. 5.7. Curved spaces. 5.8. Flatness and horizon problem. 5.8. Summary -- 6. Final remarks.

Revealing nonclassicality beyond Gaussian states via a single marginal distribution

PubMed Central

Park, Jiyong; Lu, Yao; Lee, Jaehak; Shen, Yangchao; Zhang, Kuan; Zhang, Shuaining; Zubairy, Muhammad Suhail; Kim, Kihwan; Nha, Hyunchul

2017-01-01

A standard method to obtain information on a quantum state is to measure marginal distributions along many different axes in phase space, which forms a basis of quantum-state tomography. We theoretically propose and experimentally demonstrate a general framework to manifest nonclassicality by observing a single marginal distribution only, which provides a unique insight into nonclassicality and a practical applicability to various quantum systems. Our approach maps the 1D marginal distribution into a factorized 2D distribution by multiplying the measured distribution or the vacuum-state distribution along an orthogonal axis. The resulting fictitious Wigner function becomes unphysical only for a nonclassical state; thus the negativity of the corresponding density operator provides evidence of nonclassicality. Furthermore, the negativity measured this way yields a lower bound for entanglement potential—a measure of entanglement generated using a nonclassical state with a beam-splitter setting that is a prototypical model to produce continuous-variable (CV) entangled states. Our approach detects both Gaussian and non-Gaussian nonclassical states in a reliable and efficient manner. Remarkably, it works regardless of measurement axis for all non-Gaussian states in finite-dimensional Fock space of any size, also extending to infinite-dimensional states of experimental relevance for CV quantum informatics. We experimentally illustrate the power of our criterion for motional states of a trapped ion, confirming their nonclassicality in a measurement-axis–independent manner. We also address an extension of our approach combined with phase-shift operations, which leads to a stronger test of nonclassicality, that is, detection of genuine non-Gaussianity under a CV measurement. PMID:28077456

Revealing nonclassicality beyond Gaussian states via a single marginal distribution.

PubMed

Park, Jiyong; Lu, Yao; Lee, Jaehak; Shen, Yangchao; Zhang, Kuan; Zhang, Shuaining; Zubairy, Muhammad Suhail; Kim, Kihwan; Nha, Hyunchul

2017-01-31

A standard method to obtain information on a quantum state is to measure marginal distributions along many different axes in phase space, which forms a basis of quantum-state tomography. We theoretically propose and experimentally demonstrate a general framework to manifest nonclassicality by observing a single marginal distribution only, which provides a unique insight into nonclassicality and a practical applicability to various quantum systems. Our approach maps the 1D marginal distribution into a factorized 2D distribution by multiplying the measured distribution or the vacuum-state distribution along an orthogonal axis. The resulting fictitious Wigner function becomes unphysical only for a nonclassical state; thus the negativity of the corresponding density operator provides evidence of nonclassicality. Furthermore, the negativity measured this way yields a lower bound for entanglement potential-a measure of entanglement generated using a nonclassical state with a beam-splitter setting that is a prototypical model to produce continuous-variable (CV) entangled states. Our approach detects both Gaussian and non-Gaussian nonclassical states in a reliable and efficient manner. Remarkably, it works regardless of measurement axis for all non-Gaussian states in finite-dimensional Fock space of any size, also extending to infinite-dimensional states of experimental relevance for CV quantum informatics. We experimentally illustrate the power of our criterion for motional states of a trapped ion, confirming their nonclassicality in a measurement-axis-independent manner. We also address an extension of our approach combined with phase-shift operations, which leads to a stronger test of nonclassicality, that is, detection of genuine non-Gaussianity under a CV measurement.

Multiple-state quantum Otto engine, 1D box system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Latifah, E., E-mail: enylatifah@um.ac.id; 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.

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…

78 FR 38240 - Authentication of Electronic Signatures on Electronically Filed Statements of Account

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-26

... up by any trick, scheme, or device a material fact; (2) makes any materially false, fictitious, or fraudulent statement or representation; or (3) makes or uses any false writing or document knowing the same to contain any materially false, fictitious, or fraudulent statement or entry; shall be fined under...

Thermal Casimir-Polder forces on a V-type three-level atom

NASA Astrophysics Data System (ADS)

Xu, Chen-Ran; Xu, Jing-Ping; Al-amri, M.; Zhu, Cheng-Jie; Xie, Shuang-Yuan; Yang, Ya-Ping

2017-09-01

We study the thermal Casimir-Polder (CP) forces on a V-type three-level atom. The competition between the thermal effect and the quantum interference of the two transition dipoles on the force is investigated. To shed light onto the role of the quantum interference, we analyze two kinds of initial states of the atom, i.e., the superradiant state and the subradiant state. Considering the atom being in the thermal reservoir, the resonant CP force arising from the real photon emission dominates in the evolution of the CP force. Under the zero-temperature condition, the quantum interference can effectively modify the amplitude and the evolution of the force, leading to a long-time force or even the cancellation of the force. Our results reveal that in the finite-temperature case, the thermal photons can enhance the amplitude of all force elements, but have no influence on the net resonant CP force in the steady state, which means that the second law of thermodynamics still works. For the ideal degenerate V-type atom with parallel dipoles under the initial subradiant state, the robust destructive quantum interference overrides the thermal fluctuations, leading to the trapping of the atom in the subradiant state and the disappearance of the CP force. However, in terms of a realistic Zeeman atom, the thermal photons play a significant role during the evolution of the CP force. The thermal fluctuations can enhance the amplitude of the initial CP force by increasing the temperature, and weaken the influence of the quantum interference on the evolution of the CP force from the initial superradiant (subradiant) state to the steady state.

An Introduction to Dispersive Interactions

ERIC Educational Resources Information Center

Taddei, M. M.; Mendes, T. N. C.; Farina, C.

2010-01-01

Dispersive forces are a kind of van der Waals intermolecular force which could only be fully understood with the establishment of quantum mechanics and, in particular, of quantum electrodynamics. In this pedagogical paper, we introduce the subject in a more elementary approach, aiming at students with basic knowledge of quantum mechanics. We…

The Role of Frame Force in Quantum Detection

DTIC Science & Technology

2007-01-01

42040) 10. C. H. Bennett, Quantum cryptography using any two nonorthogonal states, Phys. Rev. Lett. 68 (1992), no. 21, 3121–3124. MR 1 163 546 11. S ...SUBTITLE The Role of Frame Force in Quantum Detection 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR( S ) 5d. PROJECT...equivalent to a quantum detection problem from quantum mechanics. To this end we first reformulate Problem 1.2 in terms of orthonormal bases instead of 1

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.

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

PubMed

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

2009-07-14

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

Repelling, binding, and oscillating of two-particle discrete-time quantum walks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Qinghao; Li, Zhi-Jian, E-mail: zjli@sxu.edu.cn

In this paper, we investigate the effects of particle–particle interaction and static force on the propagation of probability distribution in two-particle discrete-time quantum walk, where the interaction and static force are expressed as a collision phase and a linear position-dependent phase, respectively. It is found that the interaction can lead to boson repelling and fermion binding. The static force also induces Bloch oscillation and results in a continuous transition from boson bunching to fermion anti-bunching. The interplays of particle–particle interaction, quantum interference, and Bloch oscillation provide a versatile framework to study and simulate many-particle physics via quantum walks.

A new fictitious domain approach for Stokes equation

NASA Astrophysics Data System (ADS)

Yang, Min

2017-10-01

The purpose of this paper is to present a new fictitious domain approach based on the Nietzsche’s method combining with a penalty method for the Stokes equation. This method allows for an easy and flexible handling of the geometrical aspects. Stability and a priori error estimate are proved. Finally, a numerical experiment is provided to verify the theoretical findings.

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

PubMed Central

2016-01-01

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. PMID:27959559

Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bekenev, V. L., E-mail: bekenev@ipms.kiev.ua; Zubkova, S. M.

2017-01-15

The atomic and electronic structure of four variants of Te-terminated CdTe(111)B–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated thatmore » relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.« less

QCD: Quantum Chromodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lincoln, Don

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.

QCD: Quantum Chromodynamics

ScienceCinema

Lincoln, Don

2018-01-16

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.

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

Nonconservative Forces via Quantum Reservoir Engineering

NASA Astrophysics Data System (ADS)

Vuglar, Shanon L.; Zhdanov, Dmitry V.; Cabrera, Renan; Seideman, Tamar; Jarzynski, Christopher; Bondar, Denys I.

2018-06-01

A systematic approach is given for engineering dissipative environments that steer quantum wave packets along desired trajectories. The methodology is demonstrated with several illustrative examples: environment-assisted tunneling, trapping, effective mass assignment, and pseudorelativistic behavior. Nonconservative stochastic forces do not inevitably lead to decoherence—we show that purity can be well preserved. These findings highlight the flexibility offered by nonequilibrium open quantum dynamics.

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.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

A semi-analytical method for near-trapped mode and fictitious frequencies of multiple scattering by an array of elliptical cylinders in water waves

NASA Astrophysics Data System (ADS)

Chen, Jeng-Tzong; Lee, Jia-Wei

2013-09-01

In this paper, we focus on the water wave scattering by an array of four elliptical cylinders. The null-field boundary integral equation method (BIEM) is used in conjunction with degenerate kernels and eigenfunctions expansion. The closed-form fundamental solution is expressed in terms of the degenerate kernel containing the Mathieu and the modified Mathieu functions in the elliptical coordinates. Boundary densities are represented by using the eigenfunction expansion. To avoid using the addition theorem to translate the Mathieu functions, the present approach can solve the water wave problem containing multiple elliptical cylinders in a semi-analytical manner by introducing the adaptive observer system. Regarding water wave problems, the phenomena of numerical instability of fictitious frequencies may appear when the BIEM/boundary element method (BEM) is used. Besides, the near-trapped mode for an array of four identical elliptical cylinders is observed in a special layout. Both physical (near-trapped mode) and mathematical (fictitious frequency) resonances simultaneously appear in the present paper for a water wave problem by an array of four identical elliptical cylinders. Two regularization techniques, the combined Helmholtz interior integral equation formulation (CHIEF) method and the Burton and Miller approach, are adopted to alleviate the numerical resonance due to fictitious frequency.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

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 orbitalmore » (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.« less

Quantum theory of multiscale coarse-graining.

PubMed

Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

2018-03-14

Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

Frictional lubricity enhanced by quantum mechanics.

PubMed

Zanca, Tommaso; Pellegrini, Franco; Santoro, Giuseppe E; Tosatti, Erio

2018-04-03

The quantum motion of nuclei, generally ignored in the physics of sliding friction, can affect in an important manner the frictional dissipation of a light particle forced to slide in an optical lattice. The density matrix-calculated evolution of the quantum version of the basic Prandtl-Tomlinson model, describing the dragging by an external force of a point particle in a periodic potential, shows that purely classical friction predictions can be very wrong. The strongest quantum effect occurs not for weak but for strong periodic potentials, where barriers are high but energy levels in each well are discrete, and resonant Rabi or Landau-Zener tunneling to states in the nearest well can preempt classical stick-slip with nonnegligible efficiency, depending on the forcing speed. The resulting permeation of otherwise unsurmountable barriers is predicted to cause quantum lubricity, a phenomenon which we expect should be observable in the recently implemented sliding cold ion experiments.

Quantum friction in two-dimensional topological materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farias, M. Belén; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.

In this paper, we develop the theory of quantum friction in two-dimensional topological materials. The quantum drag force on a metallic nanoparticle moving above such systems is sensitive to the nontrivial topology of their electronic phases, shows a novel distance scaling law, and can be manipulated through doping or via the application of external fields. We use the developed framework to investigate quantum friction due to the quantum Hall effect in magnetic field biased graphene, and to topological phase transitions in the graphene family materials. Finally, it is shown that topologically nontrivial states in two-dimensional materials enable an increase ofmore » two orders of magnitude in the quantum drag force with respect to conventional neutral graphene systems.« less

Quantum friction in two-dimensional topological materials

DOE PAGES

Farias, M. Belén; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.

2018-04-24

In this paper, we develop the theory of quantum friction in two-dimensional topological materials. The quantum drag force on a metallic nanoparticle moving above such systems is sensitive to the nontrivial topology of their electronic phases, shows a novel distance scaling law, and can be manipulated through doping or via the application of external fields. We use the developed framework to investigate quantum friction due to the quantum Hall effect in magnetic field biased graphene, and to topological phase transitions in the graphene family materials. Finally, it is shown that topologically nontrivial states in two-dimensional materials enable an increase ofmore » two orders of magnitude in the quantum drag force with respect to conventional neutral graphene systems.« less

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.

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).

A DFFD simulation method combined with the spectral element method for solid-fluid-interaction problems

NASA Astrophysics Data System (ADS)

Chen, Li-Chieh; Huang, Mei-Jiau

2017-02-01

A 2D simulation method for a rigid body moving in an incompressible viscous fluid is proposed. It combines one of the immersed-boundary methods, the DFFD (direct forcing fictitious domain) method with the spectral element method; the former is employed for efficiently capturing the two-way FSI (fluid-structure interaction) and the geometric flexibility of the latter is utilized for any possibly co-existing stationary and complicated solid or flow boundary. A pseudo body force is imposed within the solid domain to enforce the rigid body motion and a Lagrangian mesh composed of triangular elements is employed for tracing the rigid body. In particular, a so called sub-cell scheme is proposed to smooth the discontinuity at the fluid-solid interface and to execute integrations involving Eulerian variables over the moving-solid domain. The accuracy of the proposed method is verified through an observed agreement of the simulation results of some typical flows with analytical solutions or existing literatures.

Heisenberg equation for a nonrelativistic particle on a hypersurface: From the centripetal force to a curvature induced force

NASA Astrophysics Data System (ADS)

Lian, D. K.; Hu, L. D.; Liu, Q. H.

2017-12-01

In classical mechanics, a nonrelativistic particle constrained on an N - 1 curved hypersurface embedded in N flat space experiences the centripetal force only. In quantum mechanics, the situation is totally different for the presence of the geometric potential. We demonstrate that the motion of the quantum particle is "driven" by not only the centripetal force, but also a curvature induced force proportional to the Laplacian of the mean curvature, which is fundamental in the interface physics, causing curvature driven interface evolution.

Arthur L. Schawlow Prize in Laser Science Talk: Trapped Ion Quantum Networks with Light

NASA Astrophysics Data System (ADS)

Monroe, Christopher

2015-05-01

Laser-cooled atomic ions are standards for quantum information science, acting as qubit memories with unsurpassed levels of quantum coherence while also allowing near-perfect measurement. When qubit state-dependent optical dipole forces are applied to a collection of trapped ions, their Coulomb interaction is modulated in a way that allows the entanglement of the qubits through quantum gates that can form the basis of a quantum computer. Similar optical forces allow the simulation of quantum many-body physics, where recent experiments are approaching a level of complexity that cannot be modelled with conventional computers. Scaling to much larger numbers of qubits can be accomplished by coupling trapped ion qubits through optical photons, where entanglement over remote distances can be used for quantum communication and large-scale distributed quantum computers. Laser sources and quantum optical techniques are the workhorse for such quantum networks, and will continue to lead the way as future quantum hardware is developed. This work is supported by the ARO with funding from the IARPA MQCO program, the DARPA Quiness Program, the ARO MURI on Hybrid Quantum Circuits, the AFOSR MURIs on Quantum Transduction and Quantum Verification, and the NSF Physics Frontier Center at JQI.

One Family's Journey: Medical Home and the Network of Supports It Offers Children and Youth with Special Health Care Needs. Part One

ERIC Educational Resources Information Center

MacDonald, Sarah; Gatto, Molly; Walker, Deb; Turchi, Renee

2007-01-01

This is the first article in a year long series that presents the experiences of a fictitious couple, Amita and Samir, as they learn to adapt to the reality of having a premature baby with special needs. Doris, the fictitious nurse who took care of baby Anjali in the neonatal intensive care unit (NICU), has had ten years of experience working in…

A moving control volume method for smooth computation of hydrodynamic forces and torques on immersed bodies

NASA Astrophysics Data System (ADS)

Nangia, Nishant; Patankar, Neelesh A.; Bhalla, Amneet P. S.

2017-11-01

Fictitious domain methods for simulating fluid-structure interaction (FSI) have been gaining popularity in the past few decades because of their robustness in handling arbitrarily moving bodies. Often the transient net hydrodynamic forces and torques on the body are desired quantities for these types of simulations. In past studies using immersed boundary (IB) methods, force measurements are contaminated with spurious oscillations due to evaluation of possibly discontinuous spatial velocity of pressure gradients within or on the surface of the body. Based on an application of the Reynolds transport theorem, we present a moving control volume (CV) approach to computing the net forces and torques on a moving body immersed in a fluid. The approach is shown to be accurate for a wide array of FSI problems, including flow past stationary and moving objects, Stokes flow, and high Reynolds number free-swimming. The approach only requires far-field (smooth) velocity and pressure information, thereby suppressing spurious force oscillations and eliminating the need for any filtering. The proposed moving CV method is not limited to a specific IB method and is straightforward to implement within an existing parallel FSI simulation software. This work is supported by NSF (Award Numbers SI2-SSI-1450374, SI2-SSI-1450327, and DGE-1324585), the US Department of Energy, Office of Science, ASCR (Award Number DE-AC02-05CH11231), and NIH (Award Number HL117163).

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

Cooperative Effects in Closely Packed Quantum Emitters with Collective Dephasing

NASA Astrophysics Data System (ADS)

Prasanna Venkatesh, B.; Juan, M. L.; Romero-Isart, O.

2018-01-01

In a closely packed ensemble of quantum emitters, cooperative effects are typically suppressed due to the dephasing induced by the dipole-dipole interactions. Here, we show that by adding sufficiently strong collective dephasing, cooperative effects can be restored. Specifically, we show that the dipole force on a closely packed ensemble of strongly driven two-level quantum emitters, which collectively dephase, is enhanced in comparison to the dipole force on an independent noninteracting ensemble. Our results are relevant to solid-state systems with embedded quantum emitters such as color centers in diamond and superconducting qubits in microwave cavities and waveguides.

Microtubules as mechanical force sensors.

PubMed

Karafyllidis, Ioannis G; Lagoudas, Dimitris C

2007-03-01

Microtubules are polymers of tubulin subunits (dimers) arranged on a hexagonal lattice. Each tubulin dimer comprises two monomers, the alpha-tubulin and beta-tubulin, and can be found in two states. In the first state a mobile negative charge is located into the alpha-tubulin monomer and in the second into the beta-tubulin monomer. Each tubulin dimer is modeled as an electrical dipole coupled to its neighbors by electrostatic forces. The location of the mobile charge in each dimer depends on the location of the charges in the dimer's neighborhood. Mechanical forces that act on the microtubule affect the distances between the dimers and alter the electrostatic potential. Changes in this potential affect the mobile negative charge location in each dimer and the charge distribution in the microtubule. The net effect is that mechanical forces affect the charge distribution in microtubules. We propose to exploit this effect and use microtubules as mechanical force sensors. We model each dimer as a two-state quantum system and, following the quantum computation paradigm, we use discrete quantum random walk on the hexagonal microtubule lattice to determine the charge distribution. Different forces applied on the microtubule are modeled as different coin biases leading to different probability distributions of the quantum walker location, which are directly connected to different charge distributions. Simulation results show that there is a strong indication that microtubules can be used as mechanical force sensors and that they can also detect the force directions and magnitudes.

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.

Einstein's Elevator in Class: A Self-Construction by Students for the Study of the Equivalence Principle

NASA Astrophysics Data System (ADS)

Kapotis, Efstratios; Kalkanis, George

2016-10-01

According to the principle of equivalence, it is impossible to distinguish between gravity and inertial forces that a noninertial observer experiences in his own frame of reference. For example, let's consider an elevator in space that is being accelerated in one direction. An observer inside it would feel as if there was gravity force pulling him toward the opposite direction. The same holds for a person in a stationary elevator located in Earth's gravitational field. No experiment enables us to distinguish between the accelerating elevator in space and the motionless elevator near Earth's surface. Strictly speaking, when the gravitational field is non-uniform (like Earth's), the equivalence principle holds only for experiments in elevators that are small enough and that take place over a short enough period of time (Fig. 1). However, performing an experiment in an elevator in space is impractical. On the other hand, it is easy to combine both forces on the same observer, i.e., gravity and a fictitious inertial force due to acceleration. Imagine an observer in an elevator that falls freely within Earth's gravitational field. The observer experiences gravity pulling him down while it might be said that the inertial force due to gravity acceleration g pulls him up. Gravity and inertial force cancel each other, (mis)leading the observer to believe there is no gravitational field. This study outlines our implementation of a self-construction idea that we have found useful in teaching introductory physics students (undergraduate, non-majors).

Quantum self-organization and nuclear collectivities

NASA Astrophysics Data System (ADS)

Otsuka, T.; Tsunoda, Y.; Togashi, T.; Shimizu, N.; Abe, T.

2018-02-01

The quantum self-organization is introduced as one of the major underlying mechanisms of the quantum many-body systems. In the case of atomic nuclei as an example, two types of the motion of nucleons, single-particle states and collective modes, dominate the structure of the nucleus. The outcome of the collective mode is determined basically by the balance between the effect of the mode-driving force (e.g., quadrupole force for the ellipsoidal deformation) and the resistance power against it. The single-particle energies are one of the sources to produce such resistance power: a coherent collective motion is more hindered by larger gaps between relevant single particle states. Thus, the single-particle state and the collective mode are “enemies” each other. However, the nuclear forces are demonstrated to be rich enough so as to enhance relevant collective mode by reducing the resistance power by changing singleparticle energies for each eigenstate through monopole interactions. This will be verified with the concrete example taken from Zr isotopes. Thus, when the quantum self-organization occurs, single-particle energies can be self-organized, being enhanced by (i) two quantum liquids, e.g., protons and neutrons, (ii) two major force components, e.g., quadrupole interaction (to drive collective mode) and monopole interaction (to control resistance). In other words, atomic nuclei are not necessarily like simple rigid vases containing almost free nucleons, in contrast to the naïve Fermi liquid picture. Type II shell evolution is considered to be a simple visible case involving excitations across a (sub)magic gap. The quantum self-organization becomes more important in heavier nuclei where the number of active orbits and the number of active nucleons are larger. The quantum self-organization is a general phenomenon, and is expected to be found in other quantum systems.

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 involving water clusters (which show the power of two-body corrections), ethylmethylimidazolium acetate ionic liquids (which reveal that the amount of charge transfer between anion and cation is much smaller than what has been assumed in some classical simulations), and a solvated protein in aqueous solution (which shows that the average charge distribution of carbonyl groups along the polypeptide chain depends strongly on their position in the sequence, whereas they are fixed in most classical force fields). The development of QMFFs also offers an opportunity to extend the accuracy of biochemical simulations to areas where classical force fields are often insufficient, especially in the areas of spectroscopy, reactivity, and enzyme catalysis.

An extension of the finite cell method using boolean operations

NASA Astrophysics Data System (ADS)

Abedian, Alireza; Düster, Alexander

2017-05-01

In the finite cell method, the fictitious domain approach is combined with high-order finite elements. The geometry of the problem is taken into account by integrating the finite cell formulation over the physical domain to obtain the corresponding stiffness matrix and load vector. In this contribution, an extension of the FCM is presented wherein both the physical and fictitious domain of an element are simultaneously evaluated during the integration. In the proposed extension of the finite cell method, the contribution of the stiffness matrix over the fictitious domain is subtracted from the cell, resulting in the desired stiffness matrix which reflects the contribution of the physical domain only. This method results in an exponential rate of convergence for porous domain problems with a smooth solution and accurate integration. In addition, it reduces the computational cost, especially when applying adaptive integration schemes based on the quadtree/octree. Based on 2D and 3D problems of linear elastostatics, numerical examples serve to demonstrate the efficiency and accuracy of the proposed method.

Proposal for generating synthetic magnetic fields in hexagonal optical lattices

NASA Astrophysics Data System (ADS)

Tian, Binbin; Endres, Manuel; Pekker, David

2015-05-01

We propose a new approach to generating synthetic magnetic fields in ultra cold atom systems that does not rely on either Raman transitions nor periodic drive. Instead, we consider a hexagonal optical lattice produced by the intersection of three laser beams at 120 degree angles, where the intensity of one or more of the beams is spatially non-uniform. The resulting optical lattice remains hexagonal, but has spatially varying hopping matrix elements. For atoms near the Dirac points, these spatial variations appear as a gauge field, similar to the fictitious gauge field that is induced for for electrons in strained graphene. We suggest that a robust way to generate a gauge field that corresponds to a uniform flux is to aligning three gaussian beams to intersect in an equilateral triangle. Using realistic experimental parameters, we show how the proposed setup can be used to observe cyclotron motion of an atom cloud - the conventional Hall effect and distinct Landau levels - the integer quantum Hall effect.

A new approach to barrier-top fission dynamics

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Mehlhaff, J. M.

2016-06-01

We proposed a calculational framework for describing induced fission that avoids the Bohr-Wheeler assumption of well-defined fission channels. The building blocks of our approach are configurations that form a discrete, orthogonal basis and can be characterized by both energy and shape. The dynamics is to be determined by interaction matrix elements between the states rather than by a Hill-Wheeler construction of a collective coordinate. Within our approach, several simple limits can be seen: diffusion; quantized conductance; and ordinary decay through channels. The specific proposal for the discrete basis is to use the Kπ quantum numbers of the axially symmetric Hartree-Fock approximation to generate the configurations. Fission paths would be determined by hopping from configuration to configuration via the residual interaction. We show as an example the configurations needed to describe a fictitious fission decay 32S → 16 O + 16 O. We also examine the geometry of the path for fission of 236U, measuring distances by the number of jumps needed to go to a new Kπ partition.

...And Kronos Ate His Sons

NASA Astrophysics Data System (ADS)

Vitiello, Giuseppe

In closed systems, energy is conserved. The origin of the time axis is completely arbitrary due to the invariance under continuous time-translations. The flowing of time swallows those fictitious origins one might assign on its axis, as Kronos ate his sons. Dissipation breaks such a scenario. It implies a non-forgettable origin of time. Open systems need their complement (their "double") in order to become, together, a closed system. Time emerges as an observable measured by the evolution of the open system complement, which acts as a clock. The conservation of the energy-momentum tensor in electrodynamics is considered and its relation with dissipative systems and self-similar fractal structures is discussed. The isomorphism with coherent states in quantum field theory (QFT) is established and the generator of transitions among unitarily inequivalent representations of the canonical commutation relations (CCR) is shown to provide sequences in time of phases, which defines the arrow of time. Merging properties of electrodynamics, fractal self-similarity, dissipation and coherent states point to an integrated vision of Nature.

Position-dependent mass, finite-gap systems, and supersymmetry

NASA Astrophysics Data System (ADS)

Bravo, Rafael; Plyushchay, Mikhail S.

2016-05-01

The ordering problem in quantum systems with position-dependent mass (PDM) is treated by inclusion of the classically fictitious similarity transformation into the kinetic term. This provides a generation of supersymmetry with the first-order supercharges from the kinetic term alone, while inclusion of the potential term allows us also to generate nonlinear supersymmetry with higher-order supercharges. A broad class of finite-gap systems with PDM is obtained by different reduction procedures, and general results on supersymmetry generation are applied to them. We show that elliptic finite-gap systems of Lamé and Darboux-Treibich-Verdier types can be obtained by reduction to Seiffert's spherical spiral and Bernoulli lemniscate in the presence of Calogero-like or harmonic oscillator potentials, or by angular momentum reduction of a free motion on some AdS2 -related surfaces in the presence of Aharonov-Bohm flux. The limiting cases include the Higgs and Mathews-Lakshmanan oscillator models as well as a reflectionless model with PDM exploited recently in the discussion of cosmological inflationary scenarios.

Comparison of three empirical force fields for phonon calculations in CdSe quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelley, Anne Myers

Three empirical interatomic force fields are parametrized using structural, elastic, and phonon dispersion data for bulk CdSe and their predictions are then compared for the structures and phonons of CdSe quantum dots having average diameters of ~2.8 and ~5.2 nm (~410 and ~2630 atoms, respectively). The three force fields include one that contains only two-body interactions (Lennard-Jones plus Coulomb), a Tersoff-type force field that contains both two-body and three-body interactions but no Coulombic terms, and a Stillinger-Weber type force field that contains Coulombic interactions plus two-body and three-body terms. While all three force fields predict nearly identical peak frequencies formore » the strongly Raman-active “longitudinal optical” phonon in the quantum dots, the predictions for the width of the Raman peak, the peak frequency and width of the infrared absorption peak, and the degree of disorder in the structure are very different. The three force fields also give very different predictions for the variation in phonon frequency with radial position (core versus surface). The Stillinger-Weber plus Coulomb type force field gives the best overall agreement with available experimental data.« less

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

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.

The effect of hippocampal damage in children on recalling the past and imagining new experiences.

PubMed

Cooper, Janine M; Vargha-Khadem, Faraneh; Gadian, David G; Maguire, Eleanor A

2011-06-01

Compared to adults, relatively little is known about autobiographical memory and the ability to imagine fictitious and future scenarios in school-aged children, despite the importance of these functions for development and subsequent independent living. Even less is understood about the effect of early hippocampal damage on children's memory and imagination abilities. To bridge this gap, we devised a novel naturalistic autobiographical memory task that enabled us to formally assess the memory for recent autobiographical experiences in healthy school-aged children. Contemporaneous with the autobiographical memories being formed, the children also imagined and described fictitious scenarios. Having established the performance of healthy school-aged children on these tasks, we proceeded to make comparisons with children (n=21) who had experienced neonatal hypoxia/ischaemia, and consequent bilateral hippocampal damage. Our results showed that healthy children could recall autobiographical events, including spatiotemporal information and specific episodic details. By contrast, children who had experienced neonatal hypoxia/ischaemia had impaired recall, with the specific details of episodes being lost. Despite this significant memory deficit they were able to construct fictitious scenarios. This is in clear contrast to adults with hippocampal damage, who typically have impaired autobiographical memory and deficits in the construction of fictitious and future scenarios. We speculate that the paediatric patients' relatively intact semantic memory and/or some functionality in their residual hippocampi may underpin their scene construction ability. Copyright © 2011 Elsevier Ltd. All rights reserved.

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.

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 biological ion channels through membranes.

Study of Vacuum Energy Physics for Breakthrough Propulsion

NASA Technical Reports Server (NTRS)

Millis, Marc G. (Technical Monitor); Maclay, G. Jordan; Hammer, Jay; Clark, Rod; George, Michael; Kim, Yeong; Kir, Asit

2004-01-01

This report summarizes the accomplishments during a three year research project to investigate the use of surfaces, particularly in microelectromechanical systems (MEMS), to exploit quantum vacuum forces. During this project, we developed AFM instrumentation to repeatably measure Casimir forces in the nanoNewton range at 10 6 torr, designed an experiment to measure attractive and repulsive quantum vacuum forces, developed a QED based theory of Casimir forces that includes non-ideal material properties for rectangular cavities and for multilayer slabs, developed theoretical models for a variety of microdevices utilizing vacuum forces, applied vacuum physics to a gedanken spacecraft, and investigated a new material with a negative index of refraction.

Smoothing of Gaussian quantum dynamics for force detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Zhishen; Sarovar, Mohan

Building on recent work by Gammelmark et al. we develop a formalism for prediction and retrodiction of Gaussian quantum systems undergoing continuous measurements. We apply the resulting formalism to study the advantage of incorporating a full measurement record and retrodiction for impulselike force detection and accelerometry. Here, we find that using retrodiction can only increase accuracy in a limited parameter regime, but that the reduction in estimation noise that it yields results in better detection of impulselike forces.

Smoothing of Gaussian quantum dynamics for force detection

DOE PAGES

Huang, Zhishen; Sarovar, Mohan

2018-04-10

Building on recent work by Gammelmark et al. we develop a formalism for prediction and retrodiction of Gaussian quantum systems undergoing continuous measurements. We apply the resulting formalism to study the advantage of incorporating a full measurement record and retrodiction for impulselike force detection and accelerometry. Here, we find that using retrodiction can only increase accuracy in a limited parameter regime, but that the reduction in estimation noise that it yields results in better detection of impulselike forces.

The effects of intermittency on statistical characteristics of turbulence and scale similarity of breakdown coefficients

NASA Astrophysics Data System (ADS)

Novikov, E. A.

1990-05-01

The influence of intermittency on turbulent diffusion is expressed in terms of the statistics of the dissipation field. The high-order moments of relative diffusion are obtained by using the concept of scale similarity of the breakdown coefficients (bdc). The method of bdc is useful for obtaining new models and general results, which then can be expressed in terms of multifractals. In particular, the concavity and other properties of spectral codimension are proved. Special attention is paid to the logarithmically periodic modulations. The parametrization of small-scale intermittent turbulence, which can be used for large-eddy simulation, is presented. The effect of molecular viscosity is taken into account in the spirit of the renorm group, but without spectral series, ɛ expansion, and fictitious random forces.

Quantum thermodynamic cycles and quantum heat engines. II.

PubMed

Quan, H T

2009-04-01

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

Application of Advanced Atomic Force Microscopy Techniques to Study Quantum Dots and Bio-materials

NASA Astrophysics Data System (ADS)

Guz, Nataliia

In recent years, there has been an increase in research towards micro- and nanoscale devices as they have proliferated into diverse areas of scientific exploration. Many of the general fields of study that have greatly affected the advancement of these devices includes the investigation of their properties. The sensitivity of Atomic Force Microscopy (AFM) allows detecting charges up to the single electron value in quantum dots in ambient conditions, the measurement of steric forces on the surface of the human cell brush, determination of cell mechanics, magnetic forces, and other important properties. Utilizing AFM methods, the fast screening of quantum dot efficiency and the differences between cancer, normal (healthy) and precancer (immortalized) human cells has been investigated. The current research using AFM techniques can help to identify biophysical differences of cancer cells to advance our understanding of the resistance of the cells against the existing medicine.

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

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.

Spatial dispersion in atom-surface quantum friction

DOE PAGES

Reiche, D.; Dalvit, D. A. R.; Busch, K.; ...

2017-04-15

We investigate the influence of spatial dispersion on atom-surface quantum friction. We show that for atom-surface separations shorter than the carrier's mean free path within the material, the frictional force can be several orders of magnitude larger than that predicted by local optics. In addition, when taking into account spatial dispersion effects, we show that the commonly used local thermal equilibrium approximation underestimates by approximately 95% the drag force, obtained by employing the recently reported nonequilibrium fluctuation-dissipation relation for quantum friction. Unlike the treatment based on local optics, spatial dispersion in conjunction with corrections to local thermal equilibrium change notmore » only the magnitude but also the distance scaling of quantum friction.« less

Quantum state atomic force microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Passian, Ali; Siopsis, George

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.

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.

Quantum Correlations of Light from a Room-Temperature Mechanical Oscillator

NASA Astrophysics Data System (ADS)

Sudhir, V.; Schilling, R.; Fedorov, S. A.; Schütz, H.; Wilson, D. J.; Kippenberg, T. J.

2017-07-01

When an optical field is reflected from a compliant mirror, its intensity and phase become quantum-correlated due to radiation pressure. These correlations form a valuable resource: the mirror may be viewed as an effective Kerr medium generating squeezed states of light, or the correlations may be used to erase backaction from an interferometric measurement of the mirror's position. To date, optomechanical quantum correlations have been observed in only a handful of cryogenic experiments, owing to the challenge of distilling them from thermomechanical noise. Accessing them at room temperature, however, would significantly extend their practical impact, with applications ranging from gravitational wave detection to chip-scale accelerometry. Here, we observe broadband quantum correlations developed in an optical field due to its interaction with a room-temperature nanomechanical oscillator, taking advantage of its high-cooperativity near-field coupling to an optical microcavity. The correlations manifest as a reduction in the fluctuations of a rotated quadrature of the field, in a frequency window spanning more than an octave below mechanical resonance. This is due to coherent cancellation of the two sources of quantum noise contaminating the measured quadrature—backaction and imprecision. Supplanting the backaction force with an off-resonant test force, we demonstrate the working principle behind a quantum-enhanced "variational" force measurement.

Relaxation dispersion in MRI induced by fictitious magnetic fields.

PubMed

Liimatainen, Timo; Mangia, Silvia; Ling, Wen; Ellermann, Jutta; Sorce, Dennis J; Garwood, Michael; Michaeli, Shalom

2011-04-01

A new method entitled Relaxation Along a Fictitious Field (RAFF) was recently introduced for investigating relaxations in rotating frames of rank ≥ 2. RAFF generates a fictitious field (E) by applying frequency-swept pulses with sine and cosine amplitude and frequency modulation operating in a sub-adiabatic regime. In the present work, MRI contrast is created by varying the orientation of E, i.e. the angle ε between E and the z″ axis of the second rotating frame. When ε > 45°, the amplitude of the fictitious field E generated during RAFF is significantly larger than the RF field amplitude used for transmitting the sine/cosine pulses. Relaxation during RAFF was investigated using an invariant-trajectory approach and the Bloch-McConnell formalism. Dipole-dipole interactions between identical (like) spins and anisochronous exchange (e.g., exchange between spins with different chemical shifts) in the fast exchange regime were considered. Experimental verifications were performed in vivo in human and mouse brain. Theoretical and experimental results demonstrated that changes in ε induced a dispersion of the relaxation rate constants. The fastest relaxation was achieved at ε ≈ 56°, where the averaged contributions from transverse components during the pulse are maximal and the contribution from longitudinal components are minimal. RAFF relaxation dispersion was compared with the relaxation dispersion achieved with off-resonance spin lock T(₁ρ) experiments. As compared with the off-resonance spin lock T(₁ρ) method, a slower rotating frame relaxation rate was observed with RAFF, which under certain experimental conditions is desirable. Copyright © 2011 Elsevier Inc. All rights reserved.

Conductive atomic force microscopy studies on the transformation of GeSi quantum dots to quantum rings.

PubMed

Zhang, S L; Xue, F; Wu, R; Cui, J; Jiang, Z M; Yang, X J

2009-04-01

Conductive atomic force microscopy has been employed to study the topography and conductance distribution of individual GeSi quantum dots (QDs) and quantum rings (QRs) during the transformation from QDs to QRs by depositing an Si capping layer on QDs. The current distribution changes significantly with the topographic transformation during the Si capping process. Without the capping layer, the QDs are dome-shaped and the conductance is higher at the ring region between the center and boundary than that at the center. After capping with 0.32 nm Si, the shape of the QDs changes to pyramidal and the current is higher at both the center and the arris. When the Si capping layer increases to 2 nm, QRs are formed and the current of individual QRs is higher at the rim than that at the central hole. By comparing the composition distributions obtained by scanning Auger microscopy and atomic force microscopy combined with selective chemical etching, the origin of the current distribution change is discussed.

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model.

PubMed

Valentini, Alessio; Rivero, Daniel; Zapata, Felipe; García-Iriepa, Cristina; Marazzi, Marco; Palmeiro, Raúl; Fdez Galván, Ignacio; Sampedro, Diego; Olivucci, Massimo; Frutos, Luis Manuel

2017-03-27

The quantum yield of a photochemical reaction is one of the most fundamental quantities in photochemistry, as it measures the efficiency of the transduction of light energy into chemical energy. Nature has evolved photoreceptors in which the reactivity of a chromophore is enhanced by its molecular environment to achieve high quantum yields. The retinal chromophore sterically constrained inside rhodopsin proteins represents an outstanding example of such a control. In a more general framework, mechanical forces acting on a molecular system can strongly modify its reactivity. Herein, we show that the exertion of tensile forces on a simplified retinal chromophore model provokes a substantial and regular increase in the trans-to-cis photoisomerization quantum yield in a counterintuitive way, as these extension forces facilitate the formation of the more compressed cis photoisomer. A rationale for the mechanochemical effect on this photoisomerization mechanism is also proposed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum Degeneracy in Atomic Point Contacts Revealed by Chemical Force and Conductance

NASA Astrophysics Data System (ADS)

Sugimoto, Yoshiaki; Ondráček, Martin; Abe, Masayuki; Pou, Pablo; Morita, Seizo; Perez, Ruben; Flores, Fernando; Jelínek, Pavel

2013-09-01

Quantum degeneracy is an important concept in quantum mechanics with large implications to many processes in condensed matter. Here, we show the consequences of electron energy level degeneracy on the conductance and the chemical force between two bodies at the atomic scale. We propose a novel way in which a scanning probe microscope can detect the presence of degenerate states in atomic-sized contacts even at room temperature. The tunneling conductance G and chemical binding force F between two bodies both tend to decay exponentially with distance in a certain distance range, usually maintaining direct proportionality G∝F. However, we show that a square relation G∝F2 arises as a consequence of quantum degeneracy between the interacting frontier states of the scanning tip and a surface atom. We demonstrate this phenomenon on the Si(111)-(7×7) surface reconstruction where the Si adatom possesses a strongly localized dangling-bond state at the Fermi level.

Quantum ratchet in two-dimensional semiconductors with Rashba spin-orbit interaction

PubMed Central

Ang, Yee Sin; Ma, Zhongshui; Zhang, Chao

2015-01-01

Ratchet is a device that produces direct current of particles when driven by an unbiased force. We demonstrate a simple scattering quantum ratchet based on an asymmetrical quantum tunneling effect in two-dimensional electron gas with Rashba spin-orbit interaction (R2DEG). We consider the tunneling of electrons across a square potential barrier sandwiched by interface scattering potentials of unequal strengths on its either sides. It is found that while the intra-spin tunneling probabilities remain unchanged, the inter-spin-subband tunneling probabilities of electrons crossing the barrier in one direction is unequal to that of the opposite direction. Hence, when the system is driven by an unbiased periodic force, a directional flow of electron current is generated. The scattering quantum ratchet in R2DEG is conceptually simple and is capable of converting a.c. driving force into a rectified current without the need of additional symmetry breaking mechanism or external magnetic field. PMID:25598490

Indirect boundary element method to simulate elastic wave propagation in piecewise irregular and flat regions

NASA Astrophysics Data System (ADS)

Perton, Mathieu; Contreras-Zazueta, Marcial A.; Sánchez-Sesma, Francisco J.

2016-06-01

A new implementation of indirect boundary element method allows simulating the elastic wave propagation in complex configurations made of embedded regions that are homogeneous with irregular boundaries or flat layers. In an older implementation, each layer of a flat layered region would have been treated as a separated homogeneous region without taking into account the flat boundary information. For both types of regions, the scattered field results from fictitious sources positioned along their boundaries. For the homogeneous regions, the fictitious sources emit as in a full-space and the wave field is given by analytical Green's functions. For flat layered regions, fictitious sources emit as in an unbounded flat layered region and the wave field is given by Green's functions obtained from the discrete wavenumber (DWN) method. The new implementation allows then reducing the length of the discretized boundaries but DWN Green's functions require much more computation time than the full-space Green's functions. Several optimization steps are then implemented and commented. Validations are presented for 2-D and 3-D problems. Higher efficiency is achieved in 3-D.

Charge-induced fluctuation forces in graphitic nanostructures

DOE PAGES

Drosdoff, D.; Bondarev, Igor V.; Widom, Allan; ...

2016-01-21

Charge fluctuations in nanocircuits with capacitor components are shown to give rise to a novel type of long-ranged interaction, which coexist with the regular Casimir–van derWaals force. The developed theory distinguishes between thermal and quantum mechanical effects, and it is applied to capacitors involving graphene nanostructures. The charge fluctuations mechanism is captured via the capacitance of the system with geometrical and quantum mechanical components. The dependence on the distance separation, temperature, size, and response properties of the system shows that this type of force can have a comparable and even dominant effect to the Casimir interaction. Lastly, our results stronglymore » indicate that fluctuation-induced interactions due to various thermodynamic quantities can have important thermal and quantum mechanical contributions at the microscale and the nanoscale.« less

Preface: Special Topic: From Quantum Mechanics to Force Fields.

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Einstein's 1919 View

NASA Astrophysics Data System (ADS)

Goradia, Shantilal

2012-10-01

When Rutherford discovered the nuclear force in 1919, he felt the force he discovered reflected some deviation of Newtonian gravity. Einstein too in his 1919 paper published the failure of the general relativity and Newtonian gravity to explain nuclear force and, in his concluding remarks, he retracted his earlier introduction of the cosmological constant. Consistent with his genius, we modify Newtonian gravity as probabilistic gravity using natural Planck units for a realistic study of nature. The result is capable of expressing both (1) nuclear force [strong coupling], and (2) Newtonian gravity in one equation, implying in general, in layman's words, that gravity is the cumulative effect of all quantum mechanical forces which are impossible to measure at long distances. Non discovery of graviton and quantum gravity silently support our findings. Continuing to climb on the shoulders of the giants enables us to see horizons otherwise unseen, as reflected in our book: ``Quantum Consciousness - The Road to Reality,'' and physics/0210040, where we derive the fine structure constant as a function of the age of the universe in Planck times consistent with Gamow's hint, using natural logarithm consistent with Feynman's hint.

Trapped atomic ions for quantum-limited metrology

NASA Astrophysics Data System (ADS)

Wineland, David

2017-04-01

Laser-beam-manipulated trapped ions are a candidate for large-scale quantum information processing and quantum simulation but the basic techniques used can also be applied to quantum-limited metrology and sensing. Some examples being explored at NIST are: 1) As charged harmonic oscillators, trapped ions can be used to sense electric fields; this can be used to characterize the electrode-surface-based noisy electric fields that compromise logic-gate fidelities and may eventually be used as a tool in surface science. 2) Since typical qubit logic gates depend on state-dependent forces, we can adapt the gate dynamics to sensitively detect additional forces. 3) We can use extensions of Bell inequality measurements to further restrict the degree of local realism possessed by Bell states. 4) We also briefly describe experiments for creation of Bell states using Hilbert space engineering. This work is a joint effort including the Ion-Storage group, the Quantum processing group, and the Computing and Communications Theory group at NIST, Boulder. Supported by IARPA, ONR, and the NIST Quantum Information Program.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores.

PubMed

Law, Y K; Hassanali, A A

2018-03-14

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

NASA Astrophysics Data System (ADS)

Law, Y. K.; Hassanali, A. A.

2018-03-01

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

Smoothing of Gaussian quantum dynamics for force detection

NASA Astrophysics Data System (ADS)

Huang, Zhishen; Sarovar, Mohan

2018-04-01

Building on recent work by Gammelmark et al. [Phys. Rev. Lett. 111, 160401 (2013), 10.1103/PhysRevLett.111.160401] we develop a formalism for prediction and retrodiction of Gaussian quantum systems undergoing continuous measurements. We apply the resulting formalism to study the advantage of incorporating a full measurement record and retrodiction for impulselike force detection and accelerometry. We find that using retrodiction can only increase accuracy in a limited parameter regime, but that the reduction in estimation noise that it yields results in better detection of impulselike forces.

Quantum optics. Gravity meets quantum physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

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.

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.

Stimulated scattering of electromagnetic waves carrying orbital angular momentum in quantum plasmas.

PubMed

Shukla, P K; Eliasson, B; Stenflo, L

2012-07-01

We investigate stimulated scattering instabilities of coherent circularly polarized electromagnetic (CPEM) waves carrying orbital angular momentum (OAM) in dense quantum plasmas with degenerate electrons and nondegenerate ions. For this purpose, we employ the coupled equations for the CPEM wave vector potential and the driven (by the ponderomotive force of the CPEM waves) equations for the electron and ion plasma oscillations. The electrons are significantly affected by the quantum forces (viz., the quantum statistical pressure, the quantum Bohm potential, as well as the electron exchange and electron correlations due to electron spin), which are included in the framework of the quantum hydrodynamical description of the electrons. Furthermore, our investigation of the stimulated Brillouin instability of coherent CPEM waves uses the generalized ion momentum equation that includes strong ion coupling effects. The nonlinear equations for the coupled CPEM and quantum plasma waves are then analyzed to obtain nonlinear dispersion relations which exhibit stimulated Raman, stimulated Brillouin, and modulational instabilities of CPEM waves carrying OAM. The present results are useful for understanding the origin of scattered light off low-frequency density fluctuations in high-energy density plasmas where quantum effects are eminent.

Numerical Study of Impingement Location of Liquid Jet Poured from a Tilting Ladle with Lip Spout

NASA Astrophysics Data System (ADS)

Castilla, R.; Gamez-Montero, P. J.; Raush, G.; Khamashta, M.; Codina, E.

2017-04-01

A new approach for simulating liquid poured from a tilting lip spout is presented, using neither a dynamic mesh nor the moving solid solution method. In this case only the tilting ladle is moving, so we propose to rotate the gravitational acceleration at an angular velocity prescribed by a geometrical and dynamical calculation to keep the poured flow rate constant. This angular velocity is applied to modify the orientation of the gravity vector in computational fluid dynamics (CFD) simulations using the OpenFOAM® toolbox. Also, fictitious forces are considered. The modified solver is used to calculate the impingement location for six spout geometries and compare the jet dispersion there. This method could offer an inexpensive tool to calculate optimal spout geometries to reduce sprue size in the metal casting industry.

ALARIC: An algorithm for constructing arbitrarily complex initial density distributions with low particle noise for SPH/SPMHD applications

NASA Astrophysics Data System (ADS)

Vela Vela, Luis; Sanchez, Raul; Geiger, Joachim

2018-03-01

A method is presented to obtain initial conditions for Smoothed Particle Hydrodynamic (SPH) scenarios where arbitrarily complex density distributions and low particle noise are needed. Our method, named ALARIC, tampers with the evolution of the internal variables to obtain a fast and efficient profile evolution towards the desired goal. The result has very low levels of particle noise and constitutes a perfect candidate to study the equilibrium and stability properties of SPH/SPMHD systems. The method uses the iso-thermal SPH equations to calculate hydrodynamical forces under the presence of an external fictitious potential and evolves them in time with a 2nd-order symplectic integrator. The proposed method generates tailored initial conditions that perform better in many cases than those based on purely crystalline lattices, since it prevents the appearance of anisotropies.

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

PubMed

Wu, Jingheng; Shen, Lin; Yang, Weitao

2017-10-28

Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

Spin-memory loss due to spin-orbit coupling at ferromagnet/heavy-metal interfaces: Ab initio spin-density matrix approach

NASA Astrophysics Data System (ADS)

Dolui, Kapildeb; Nikolić, Branislav K.

2017-12-01

Spin-memory loss (SML) of electrons traversing ferromagnetic-metal/heavy-metal (FM/HM), FM/normal-metal (FM/NM), and HM/NM interfaces is a fundamental phenomenon that must be invoked to explain consistently large numbers of spintronic experiments. However, its strength extracted by fitting experimental data to phenomenological semiclassical theory, which replaces each interface by a fictitious bulk diffusive layer, is poorly understood from a microscopic quantum framework and/or materials properties. Here we describe an ensemble of flowing spin quantum states using spin-density matrix, so that SML is measured like any decoherence process by the decay of its off-diagonal elements or, equivalently, by the reduction of the magnitude of polarization vector. By combining this framework with density functional theory, we examine how all three components of the polarization vector change at Co/Ta, Co/Pt, Co/Cu, Pt/Cu, and Pt/Au interfaces embedded within Cu/FM/HM/Cu vertical heterostructures. In addition, we use ab initio Green's functions to compute spectral functions and spin textures over FM, HM, and NM monolayers around these interfaces which quantify interfacial spin-orbit coupling and explain the microscopic origin of SML in long-standing puzzles, such as why it is nonzero at the Co/Cu interface; why it is very large at the Pt/Cu interface; and why it occurs even in the absence of disorder, intermixing and magnons at the interface.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

Site-controlled quantum dots fabricated using an atomic-force microscope assisted technique

PubMed Central

Usuki, T; Ohshima, T; Sakuma, Y; Kawabe, M; Okada, Y; Takemoto, K; Miyazawa, T; Hirose, S; Nakata, Y; Takatsu, M; Yokoyama, N

2006-01-01

An atomic-force microscope assisted technique is developed to control the position and size of self-assembled semiconductor quantum dots (QDs). Presently, the site precision is as good as ± 1.5 nm and the size fluctuation is within ± 5% with the minimum controllable lateral diameter of 20 nm. With the ability of producing tightly packed and differently sized QDs, sophisticated QD arrays can be controllably fabricated for the application in quantum computing. The optical quality of such site-controlled QDs is found comparable to some conventionally self-assembled semiconductor QDs. The single dot photoluminescence of site-controlled InAs/InP QDs is studied in detail, presenting the prospect to utilize them in quantum communication as precisely controlled single photon emitters working at telecommunication bands.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

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. Thus, even a possibility to describe physical reality by means of non-Hermitian operators should volens nolens be excluded as their eigenstates are not orthogonal. We show that non-Hermitian operators with real spectra can be treated within the standard framework of quantum mechanics. Further, we propose a quantum canonical transformation that maps Hermitian systems ontomore » non-Hermitian ones. Similar to classical inertial forces this map is accompanied by an energetic cost, pinning the system on the unitary path.« less

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

DOE PAGES

Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

2016-08-26

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. Thus, even a possibility to describe physical reality by means of non-Hermitian operators should volens nolens be excluded as their eigenstates are not orthogonal. We show that non-Hermitian operators with real spectra can be treated within the standard framework of quantum mechanics. Further, we propose a quantum canonical transformation that maps Hermitian systems ontomore » non-Hermitian ones. Similar to classical inertial forces this map is accompanied by an energetic cost, pinning the system on the unitary path.« less

Quantum Order-by-Disorder in Strongly Correlated Metals

NASA Astrophysics Data System (ADS)

Green, Andrew G.; Conduit, Gareth; Krüger, Frank

2018-03-01

Entropic forces in classical many-body systems, e.g., colloidal suspensions, can lead to the formation of new phases. Quantum fluctuations can have similar effects: spin fluctuations drive the superfluidity of helium-3, and a similar mechanism operating in metals can give rise to superconductivity. It is conventional to discuss the latter in terms of the forces induced by the quantum fluctuations. However, focusing directly upon the free energy provides a useful alternative perspective in the classical case and can also be applied to study quantum fluctuations. Villain first developed this approach for insulating magnets and coined the term order-by-disorder to describe the observed effect. We discuss the application of this idea to metallic systems, recent progress made in doing so, and the broader prospects for the future.

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.

Growth of InAs Quantum Dots on GaAs (511)A Substrates: The Competition between Thermal Dynamics and Kinetics.

PubMed

Wen, Lei; Gao, Fangliang; Zhang, Shuguang; Li, Guoqiang

2016-08-01

The growth process of InAs quantum dots grown on GaAs (511)A substrates has been studied by atomic force microscopy. According to the atomic force microscopy studies for quantum dots grown with varying InAs coverage, a noncoherent nucleation of quantum dots is observed. Moreover, due to the long migration length of In atoms, the Ostwald ripening process is aggravated, resulting in the bad uniformity of InAs quantum dots on GaAs (511)A. In order to improve the uniformity of nucleation, the growth rate is increased. By studying the effects of increased growth rates on the growth of InAs quantum dots, it is found that the uniformity of InAs quantum dots is greatly improved as the growth rates increase to 0.14 ML s(-1) . However, as the growth rates increase further, the uniformity of InAs quantum dots becomes dual-mode, which can be attributed to the competition between Ostwald ripening and strain relaxation processes. The results in this work provide insights regarding the competition between thermal dynamical barriers and the growth kinetics in the growth of InAs quantum dots, and give guidance to improve the size uniformity of InAs quantum dots on (N11)A substrates. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reiche, D.; Dalvit, D. A. R.; Busch, K.

We investigate the influence of spatial dispersion on atom-surface quantum friction. We show that for atom-surface separations shorter than the carrier's mean free path within the material, the frictional force can be several orders of magnitude larger than that predicted by local optics. In addition, when taking into account spatial dispersion effects, we show that the commonly used local thermal equilibrium approximation underestimates by approximately 95% the drag force, obtained by employing the recently reported nonequilibrium fluctuation-dissipation relation for quantum friction. Unlike the treatment based on local optics, spatial dispersion in conjunction with corrections to local thermal equilibrium change notmore » only the magnitude but also the distance scaling of quantum friction.« less

Modeling non-locality of plasmonic excitations with a fictitious film

NASA Astrophysics Data System (ADS)

Kong, Jiantao; Shvonski, Alexander; Kempa, Krzysztof

Non-local effects, requiring a wavevector (q) dependent dielectric response are becoming increasingly important in studies of plasmonic and metamaterial structures. The phenomenological hydrodynamic approximation (HDA) is the simplest, and most often used model, but it often fails. We show that the d-function formalism, exact to first order in q, is a powerful and simple-to-use alternative. Recently, we developed a mapping of the d-function formalism into a purely local fictitious film. This geometric mapping allows for non-local extensions of any local calculation scheme, including FDTD. We demonstrate here, that such mapped FDTD simulation of metallic nanoclusters agrees very well with various experiments.

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test

PubMed Central

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax. PMID:29596422

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test.

PubMed

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax.

Optoelectronic forces with quantum wells for cavity optomechanics in GaAs/AlAs semiconductor microcavities

NASA Astrophysics Data System (ADS)

Villafañe, V.; Sesin, P.; Soubelet, P.; Anguiano, S.; Bruchhausen, A. E.; Rozas, G.; Carbonell, C. Gomez; Lemaître, A.; Fainstein, A.

2018-05-01

Radiation pressure, electrostriction, and photothermal forces have been investigated to evidence backaction, nonlinearities, and quantum phenomena in cavity optomechanics. We show here through a detailed study of the relative intensity of the cavity mechanical modes observed when exciting with pulsed lasers close to the GaAs optical gap that optoelectronic forces involving real carrier excitation and deformation potential interaction are the strongest mechanism of light-to-sound transduction in semiconductor GaAs/AlAs distributed Bragg reflector optomechanical resonators. We demonstrate that the ultrafast spatial redistribution of the photoexcited carriers in microcavities with massive GaAs spacers leads to an enhanced coupling to the fundamental 20-GHz vertically polarized mechanical breathing mode. The carrier diffusion along the growth axis of the device can be enhanced by increasing the laser power, or limited by embedding GaAs quantum wells in the cavity spacer, a strategy used here to prove and engineer the optoelectronic forces in phonon generation with real carriers. The wavelength dependence of the observed phenomena provide further proof of the role of optoelectronic forces. The optical forces associated with the different intervening mechanisms and their relevance for dynamical backaction in optomechanics are evaluated using finite-element methods. The results presented open the path to the study of hitherto seldom investigated dynamical backaction in optomechanical solid-state resonators in the presence of optoelectronic forces.

Interaction of Water-Soluble CdTe Quantum Dots with Bovine Serum Albumin

PubMed Central

2011-01-01

Semiconductor nanoparticles (quantum dots) are promising fluorescent markers, but it is very little known about interaction of quantum dots with biological molecules. In this study, interaction of CdTe quantum dots coated with thioglycolic acid (TGA) with bovine serum albumin was investigated. Steady state spectroscopy, atomic force microscopy, electron microscopy and dynamic light scattering methods were used. It was explored how bovine serum albumin affects stability and spectral properties of quantum dots in aqueous media. CdTe–TGA quantum dots in aqueous solution appeared to be not stable and precipitated. Interaction with bovine serum albumin significantly enhanced stability and photoluminescence quantum yield of quantum dots and prevented quantum dots from aggregating. PMID:27502633

Optimization of digital image processing to determine quantum dots' height and density from atomic force microscopy.

PubMed

Ruiz, J E; Paciornik, S; Pinto, L D; Ptak, F; Pires, M P; Souza, P L

2018-01-01

An optimized method of digital image processing to interpret quantum dots' height measurements obtained by atomic force microscopy is presented. The method was developed by combining well-known digital image processing techniques and particle recognition algorithms. The properties of quantum dot structures strongly depend on dots' height, among other features. Determination of their height is sensitive to small variations in their digital image processing parameters, which can generate misleading results. Comparing the results obtained with two image processing techniques - a conventional method and the new method proposed herein - with the data obtained by determining the height of quantum dots one by one within a fixed area, showed that the optimized method leads to more accurate results. Moreover, the log-normal distribution, which is often used to represent natural processes, shows a better fit to the quantum dots' height histogram obtained with the proposed method. Finally, the quantum dots' height obtained were used to calculate the predicted photoluminescence peak energies which were compared with the experimental data. Again, a better match was observed when using the proposed method to evaluate the quantum dots' height. Copyright © 2017 Elsevier B.V. All rights reserved.

Improving Broadband Displacement Detection with Quantum Correlations

NASA Astrophysics Data System (ADS)

Kampel, N. S.; Peterson, R. W.; Fischer, R.; Yu, P.-L.; Cicak, K.; Simmonds, R. W.; Lehnert, K. W.; Regal, C. A.

2017-04-01

Interferometers enable ultrasensitive measurement in a wide array of applications from gravitational wave searches to force microscopes. The role of quantum mechanics in the metrological limits of interferometers has a rich history, and a large number of techniques to surpass conventional limits have been proposed. In a typical measurement configuration, the trade-off between the probe's shot noise (imprecision) and its quantum backaction results in what is known as the standard quantum limit (SQL). In this work, we investigate how quantum correlations accessed by modifying the readout of the interferometer can access physics beyond the SQL and improve displacement sensitivity. Specifically, we use an optical cavity to probe the motion of a silicon nitride membrane off mechanical resonance, as one would do in a broadband displacement or force measurement, and observe sensitivity better than the SQL dictates for our quantum efficiency. Our measurement illustrates the core idea behind a technique known as variational readout, in which the optical readout quadrature is changed as a function of frequency to improve broadband displacement detection. And, more generally, our result is a salient example of how correlations can aid sensing in the presence of backaction.

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.

Advanced Space-Based Detector Research at the Air Force Research Laboratory (PREPRINT)

DTIC Science & Technology

2006-10-01

purposes. The dark backgrounds place very stringent requirements on the noise characteristics of the sensor system, resulting in FPAs that must be cooled...2.1. Quantum interference Quantum well infrared photodetectors ( QWIPs ) are based on intersubband absorption in III–V semiconductor multi-quantum well...Although considerable progress has been made in QWIPs , their relatively low quantum efficiencies constitute their greatest problem for space-based

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Cazade, Pierre-André; Tran, Halina; Bereau, Tristan; Das, Akshaya K.; Kläsi, Felix; Hamm, Peter; Meuwly, Markus

2015-06-01

The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster—on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.

Strong quantum squeezing near the pull-in instability of a nonlinear beam

DOE PAGES

Passian, Ali; Siopsis, George

2016-08-04

Microscopic silicon-based suspended mechanical oscillators, constituting an extremely sensitive force probe, transducer, and actuator, are being increasingly employed in many developing microscopies, spectroscopies, and emerging optomechanical and chem-bio sensors. Here, we predict a significant squeezing in the quantum state of motion of an oscillator constrained as a beam and subject to an electrically induced nonlinearity. When we take into account the quantum noise, the underlying nonlinear dynamics is investigated in both the transient and stationary regimes of the driving force leading to the finding that strongly squeezed states are accessible in the vicinity of the pull-in instability of the oscillator.more » We discuss a possible application of this strong quantum squeezing as an optomechanical method for detecting broad-spectrum single or low-count photons, and further suggest other novel sensing actions.« less

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

NASA Astrophysics Data System (ADS)

Goldhaber, Alfred; 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.

Charge-state dynamics in electrostatic force spectroscopy

NASA Astrophysics Data System (ADS)

Ondráček, Martin; Hapala, Prokop; Jelínek, Pavel

2016-07-01

We present a numerical model that allows us to study the response of an oscillating probe in electrostatic force spectroscopy to charge switching in quantum dots at various time scales. The model provides more insight into the behavior of frequency shift and dissipated energy under different scanning conditions when measuring a temporarily charged quantum dot on a surface. Namely, we analyze the dependence of the frequency shift, the dissipated energy, and their fluctuations on the resonance frequency of the tip and on the electron tunneling rates across the tip-quantum dot and quantum dot-sample junctions. We discuss two complementary approaches to simulating the charge dynamics, a stochastic and a deterministic one. In addition, we derive analytic formulas valid for small amplitudes, describing relations between the frequency shift, dissipated energy, and the characteristic rates driving the charging and discharging processes.

Grover Search and the No-Signaling Principle

NASA Astrophysics Data System (ADS)

Bao, Ning; Bouland, Adam; Jordan, Stephen P.

2016-09-01

Two of the key properties of quantum physics are the no-signaling principle and the Grover search lower bound. That is, despite admitting stronger-than-classical correlations, quantum mechanics does not imply superluminal signaling, and despite a form of exponential parallelism, quantum mechanics does not imply polynomial-time brute force solution of NP-complete problems. Here, we investigate the degree to which these two properties are connected. We examine four classes of deviations from quantum mechanics, for which we draw inspiration from the literature on the black hole information paradox. We show that in these models, the physical resources required to send a superluminal signal scale polynomially with the resources needed to speed up Grover's algorithm. Hence the no-signaling principle is equivalent to the inability to solve NP-hard problems efficiently by brute force within the classes of theories analyzed.

Self-bound droplets of a dilute magnetic quantum liquid

NASA Astrophysics Data System (ADS)

Schmitt, Matthias; Wenzel, Matthias; Böttcher, Fabian; Ferrier-Barbut, Igor; Pfau, Tilman

2016-11-01

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. It has been suggested that self-bound ensembles of ultracold atoms should exist for atom number densities that are 108 times lower than in a helium droplet, which is formed from a dense quantum liquid. However, such ensembles have been elusive up to now because they require forces other than the usual zero-range contact interaction, which is either attractive or repulsive but never both. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report the observation of such droplets in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms. These droplets are the dilute counterpart of strongly correlated self-bound systems such as atomic nuclei and helium droplets.

Self-bound droplets of a dilute magnetic quantum liquid.

PubMed

Schmitt, Matthias; Wenzel, Matthias; Böttcher, Fabian; Ferrier-Barbut, Igor; Pfau, Tilman

2016-11-10

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. It has been suggested that self-bound ensembles of ultracold atoms should exist for atom number densities that are 10 8 times lower than in a helium droplet, which is formed from a dense quantum liquid. However, such ensembles have been elusive up to now because they require forces other than the usual zero-range contact interaction, which is either attractive or repulsive but never both. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report the observation of such droplets in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms. These droplets are the dilute counterpart of strongly correlated self-bound systems such as atomic nuclei and helium droplets.

Nanomechanical motion measured with an imprecision below that at the standard quantum limit.

PubMed

Teufel, J D; Donner, T; Castellanos-Beltran, M A; Harlow, J W; Lehnert, K W

2009-12-01

Nanomechanical oscillators are at the heart of ultrasensitive detectors of force, mass and motion. As these detectors progress to even better sensitivity, they will encounter measurement limits imposed by the laws of quantum mechanics. If the imprecision of a measurement of the displacement of an oscillator is pushed below a scale set by the standard quantum limit, the measurement must perturb the motion of the oscillator by an amount larger than that scale. Here we show a displacement measurement with an imprecision below the standard quantum limit scale. We achieve this imprecision by measuring the motion of a nanomechanical oscillator with a nearly shot-noise limited microwave interferometer. As the interferometer is naturally operated at cryogenic temperatures, the thermal motion of the oscillator is minimized, yielding an excellent force detector with a sensitivity of 0.51 aN Hz(-1/2). This measurement is a critical step towards observing quantum behaviour in a mechanical object.

Selfbound quantum droplets

NASA Astrophysics Data System (ADS)

Langen, Tim; Wenzel, Matthias; Schmitt, Matthias; Boettcher, Fabian; Buehner, Carl; Ferrier-Barbut, Igor; Pfau, Tilman

2017-04-01

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report on the observation of such droplets using dysprosium atoms, with densities 108 times lower than a helium droplet, in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

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

Design of a universal logic block for fault-tolerant realization of any logic operation in trapped-ion quantum circuits

NASA Astrophysics Data System (ADS)

Goudarzi, H.; Dousti, M. J.; Shafaei, A.; Pedram, M.

2014-05-01

This paper presents a physical mapping tool for quantum circuits, which generates the optimal universal logic block (ULB) that can, on average, perform any logical fault-tolerant (FT) quantum operations with the minimum latency. The operation scheduling, placement, and qubit routing problems tackled by the quantum physical mapper are highly dependent on one another. More precisely, the scheduling solution affects the quality of the achievable placement solution due to resource pressures that may be created as a result of operation scheduling, whereas the operation placement and qubit routing solutions influence the scheduling solution due to resulting distances between predecessor and current operations, which in turn determines routing latencies. The proposed flow for the quantum physical mapper captures these dependencies by applying (1) a loose scheduling step, which transforms an initial quantum data flow graph into one that explicitly captures the no-cloning theorem of the quantum computing and then performs instruction scheduling based on a modified force-directed scheduling approach to minimize the resource contention and quantum circuit latency, (2) a placement step, which uses timing-driven instruction placement to minimize the approximate routing latencies while making iterative calls to the aforesaid force-directed scheduler to correct scheduling levels of quantum operations as needed, and (3) a routing step that finds dynamic values of routing latencies for the qubits. In addition to the quantum physical mapper, an approach is presented to determine the single best ULB size for a target quantum circuit by examining the latency of different FT quantum operations mapped onto different ULB sizes and using information about the occurrence frequency of operations on critical paths of the target quantum algorithm to weigh these latencies. Experimental results show an average latency reduction of about 40 % compared to previous work.

Improved dot size uniformity and luminescense of InAs quantum dots on InP substrate

NASA Technical Reports Server (NTRS)

Qiu, Y.; Uhl, D.

2002-01-01

InAs self-organized quantum dots have been grown in InGaAs quantum well on InP substrates by metalorganic vapor phase epitaxy. Atomic Force Microscopy confirmed of quantum dot formation with dot density of 3X10(sup 10) cm(sup -2). Improved dot size uniformity and strong room temperature photoluminescence up to 2 micron were observed after modifying the InGaAs well.

Quantum Field Energy Sensor based on the Casimir Effect

NASA Astrophysics Data System (ADS)

Ludwig, Thorsten

The Casimir effect converts vacuum fluctuations into a measurable force. Some new energy technologies aim to utilize these vacuum fluctuations in commonly used forms of energy like electricity or mechanical motion. In order to study these energy technologies it is helpful to have sensors for the energy density of vacuum fluctuations. In today's scientific instrumentation and scanning microscope technologies there are several common methods to measure sub-nano Newton forces. While the commercial atomic force microscopes (AFM) mostly work with silicon cantilevers, there are a large number of reports on the use of quartz tuning forks to get high-resolution force measurements or to create new force sensors. Both methods have certain advantages and disadvantages over the other. In this report the two methods are described and compared towards their usability for Casimir force measurements. Furthermore a design for a quantum field energy sensor based on the Casimir force measurement will be described. In addition some general considerations on extracting energy from vacuum fluctuations will be given.

Optical forces, torques, and force densities calculated at a microscopic level using a self-consistent hydrodynamics method

NASA Astrophysics Data System (ADS)

Ding, Kun; Chan, C. T.

2018-04-01

The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.

Measured long-range repulsive Casimir-Lifshitz forces.

PubMed

Munday, J N; Capasso, Federico; Parsegian, V Adrian

2009-01-08

Quantum fluctuations create intermolecular forces that pervade macroscopic bodies. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces. However, as recognized in the theories of Casimir, Polder and Lifshitz, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies. Here we show experimentally that, in accord with theoretical prediction, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir-Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction.

Nonlinear chiral plasma transport in rotating coordinates

NASA Astrophysics Data System (ADS)

Dayi, Ömer F.; Kilinçarslan, Eda

2017-08-01

The nonlinear transport features of inhomogeneous chiral plasma in the presence of electromagnetic fields, in rotating coordinates are studied within the relaxation time approach. The chiral distribution functions up to second order in the electric field in rotating coordinates and the derivatives of chemical potentials are established by solving the Boltzmann transport equation. First, the vector and axial current densities in the weakly ionized chiral plasma for vanishing magnetic field are calculated. They involve the rotational analogues of the Hall effect as well as several new terms arising from the Coriolis and fictitious centrifugal forces. Then in the short relaxation time regime the angular velocity and electromagnetic fields are treated as perturbations. The current densities are obtained by retaining the terms up to second order in perturbations. The time evolution equations of the inhomogeneous chemical potentials are derived by demanding that collisions conserve the particle number densities.

Foucault and the rotation of the Earth

NASA Astrophysics Data System (ADS)

Sommeria, Joël

2017-11-01

In February 1851, Léon Foucault published in the Comptes rendus his famous pendulum experiment performed at the "Observatoire de Paris". This ended two centuries of quest for an experimental demonstration of Earth rotation. One month later, the experiment was reproduced at larger scale in the Panthéon and, as early as the summer of 1851, it was being repeated in many places across the world. The next year, Foucault invented the gyroscope to get a still more direct proof of Earth rotation. The theory relied on the masterpiece treatise of Laplace on celestial mechanics, published in 1805, which already contained the mathematical expression of the force that would be discovered by Gustave Coriolis 30 years later. The idea of a fictitious inertial force proposed by Coriolis prevailed by the end of 19th century, as it was conceptually simpler than Laplace's approach. The full theory of the Foucault pendulum, taking into account its unavoidable imperfections, was not obtained until three decades later by Kamerlingh Onnes, the future discoverer of liquid helium and superconductivity. Today, Foucault's exceptional creativity is still a source of inspiration for research and the promotion of science through experimental proofs widely available to the public.

Turbulence and the Stabilization Principle

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Further results of research, reported in several previous NASA Tech Briefs articles, were obtained on a mathematical formalism for postinstability motions of a dynamical system characterized by exponential divergences of trajectories leading to chaos (including turbulence). To recapitulate: Fictitious control forces are introduced to couple the dynamical equations with a Liouville equation that describes the evolution of the probability density of errors in initial conditions. These forces create a powerful terminal attractor in probability space that corresponds to occurrence of a target trajectory with probability one. The effect in ordinary perceived three-dimensional space is to suppress exponential divergences of neighboring trajectories without affecting the target trajectory. Con sequently, the postinstability motion is represented by a set of functions describing the evolution of such statistical quantities as expectations and higher moments, and this representation is stable. The previously reported findings are analyzed from the perspective of the authors Stabilization Principle, according to which (1) stability is recognized as an attribute of mathematical formalism rather than of underlying physics and (2) a dynamical system that appears unstable when modeled by differentiable functions only can be rendered stable by modifying the dynamical equations to incorporate intrinsic stochasticity.

Quantization and instability of the damped harmonic oscillator subject to a time-dependent force

NASA Astrophysics Data System (ADS)

Majima, H.; Suzuki, A.

2011-12-01

We consider the one-dimensional motion of a particle immersed in a potential field U(x) under the influence of a frictional (dissipative) force linear in velocity ( -γẋ) and a time-dependent external force ( K(t)). The dissipative system subject to these forces is discussed by introducing the extended Bateman's system, which is described by the Lagrangian: ℒ=mẋẏ-U(x+{1}/{2}y)+U(x-{1}/{2}y)+{γ}/{2}(xẏ-yẋ)-xK(t)+yK(t), which leads to the familiar classical equations of motion for the dissipative (open) system. The equation for a variable y is the time-reversed of the x motion. We discuss the extended Bateman dual Lagrangian and Hamiltonian by setting U(x±y/2)={1}/{2}k( specifically for a dual extended damped-amplified harmonic oscillator subject to the time-dependent external force. We show the method of quantizing such dissipative systems, namely the canonical quantization of the extended Bateman's Hamiltonian ℋ. The Heisenberg equations of motion utilizing the quantized Hamiltonian ℋ̂ surely lead to the equations of motion for the dissipative dynamical quantum systems, which are the quantum analog of the corresponding classical systems. To discuss the stability of the quantum dissipative system due to the influence of an external force K(t) and the dissipative force, we derived a formula for transition amplitudes of the dissipative system with the help of the perturbation analysis. The formula is specifically applied for a damped-amplified harmonic oscillator subject to the impulsive force. This formula is used to study the influence of dissipation such as the instability due to the dissipative force and/or the applied impulsive force.

Evaluation of the magnetic properties of cosmetic contact lenses with a superconducting quantum interference device.

PubMed

Kuroda, Kagayaki; Shirakawa, Naoki; Yoshida, Yoshiyuki; Tawara, Kazuya; Kobayashi, Akihiro; Nakai, Toshiharu

2014-01-01

We evaluated the magnetization of 21 cosmetic contact lens samples that included various coloring materials with a superconducting quantum interference device with regard to magnetic resonance (MR) safety. We found 7 samples were ferromagnetic; two had both ferromagnetic and diamagnetic properties; and the rest were diamagnetic. The saturated magnetization of the most ferromagnetic sample was 15.0 µJ/T, which yielded a magnetically induced displacement force of 90.0 µN when the spatial gradient of the static magnetic field was 6.0 T/m. The force was less than one-third of the gravitational force.

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.

Magnon-induced non-Markovian friction of a domain wall in a ferromagnet

NASA Astrophysics Data System (ADS)

Kim, Se Kwon; Tchernyshyov, Oleg; Galitski, Victor; Tserkovnyak, Yaroslav

2018-05-01

Motivated by the recent study on the quasiparticle-induced friction of solitons in superfluids, we theoretically study magnon-induced intrinsic friction of a domain wall in a one-dimensional ferromagnet. To this end, we start by obtaining the hitherto overlooked dissipative interaction of a domain wall and its quantum magnon bath to linear order in the domain-wall velocity and to quadratic order in magnon fields. An exact expression for the pertinent scattering matrix is obtained with the aid of supersymmetric quantum mechanics. We then derive the magnon-induced frictional force on a domain wall in two different frameworks: time-dependent perturbation theory in quantum mechanics and the Keldysh formalism, which yield identical results. The latter, in particular, allows us to verify the fluctuation-dissipation theorem explicitly by providing both the frictional force and the correlator of the associated stochastic Langevin force. The potential for magnons induced by a domain wall is reflectionless, and thus the resultant frictional force is non-Markovian similar to the case of solitons in superfluids. They share an intriguing connection to the Abraham-Lorentz force that is well known for its causality paradox. The dynamical responses of a domain wall are studied under a few simple circumstances, where the non-Markovian nature of the frictional force can be probed experimentally. Our work, in conjunction with the previous study on solitons in superfluids, shows that the macroscopic frictional force on solitons can serve as an effective probe of the microscopic degrees of freedom of the system.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xianwei; State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062; Zhang, John Z. H.

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. Inmore » this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.« less

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.

Infrared absorption nano-spectroscopy using sample photoexpansion induced by tunable quantum cascade lasers.

PubMed

Lu, Feng; Belkin, Mikhail A

2011-10-10

We report a simple technique that allows obtaining mid-infrared absorption spectra with nanoscale spatial resolution under low-power illumination from tunable quantum cascade lasers. Light absorption is detected by measuring associated sample thermal expansion with an atomic force microscope. To detect minute thermal expansion we tune the repetition frequency of laser pulses in resonance with the mechanical frequency of the atomic force microscope cantilever. Spatial resolution of better than 50 nm is experimentally demonstrated.

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

PubMed

Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David

2018-04-10

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

NASA Astrophysics Data System (ADS)

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David

2018-04-01

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

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

PubMed

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

2008-01-01

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

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.

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations.

PubMed

Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

2016-08-09

Proper use of the adaptive biasing force (ABF) algorithm in free-energy calculations needs certain prerequisites to be met, namely, that the Jacobian for the metric transformation and its first derivative be available and the coarse variables be independent and fully decoupled from any holonomic constraint or geometric restraint, thereby limiting singularly the field of application of the approach. The extended ABF (eABF) algorithm circumvents these intrinsic limitations by applying the time-dependent bias onto a fictitious particle coupled to the coarse variable of interest by means of a stiff spring. However, with the current implementation of eABF in the popular molecular dynamics engine NAMD, a trajectory-based post-treatment is necessary to derive the underlying free-energy change. Usually, such a posthoc analysis leads to a decrease in the reliability of the free-energy estimates due to the inevitable loss of information, as well as to a drop in efficiency, which stems from substantial read-write accesses to file systems. We have developed a user-friendly, on-the-fly code for performing eABF simulations within NAMD. In the present contribution, this code is probed in eight illustrative examples. The performance of the algorithm is compared with traditional ABF, on the one hand, and the original eABF implementation combined with a posthoc analysis, on the other hand. Our results indicate that the on-the-fly eABF algorithm (i) supplies the correct free-energy landscape in those critical cases where the coarse variables at play are coupled to either each other or to geometric restraints or holonomic constraints, (ii) greatly improves the reliability of the free-energy change, compared to the outcome of a posthoc analysis, and (iii) represents a negligible additional computational effort compared to regular ABF. Moreover, in the proposed implementation, guidelines for choosing two parameters of the eABF algorithm, namely the stiffness of the spring and the mass of the fictitious particles, are proposed. The present on-the-fly eABF implementation can be viewed as the second generation of the ABF algorithm, expected to be widely utilized in the theoretical investigation of recognition and association phenomena relevant to physics, chemistry, and biology.

3D transient electromagnetic simulation using a modified correspondence principle for wave and diffusion fields

NASA Astrophysics Data System (ADS)

Hu, Y.; Ji, Y.; Egbert, G. D.

2015-12-01

The fictitious time domain method (FTD), based on the correspondence principle for wave and diffusion fields, has been developed and used over the past few years primarily for marine electromagnetic (EM) modeling. Here we present results of our efforts to apply the FTD approach to land and airborne TEM problems which can reduce the computer time several orders of magnitude and preserve high accuracy. In contrast to the marine case, where sources are in the conductive sea water, we must model the EM fields in the air; to allow for topography air layers must be explicitly included in the computational domain. Furthermore, because sources for most TEM applications generally must be modeled as finite loops, it is useful to solve directly for the impulse response appropriate to the problem geometry, instead of the point-source Green functions typically used for marine problems. Our approach can be summarized as follows: (1) The EM diffusion equation is transformed to a fictitious wave equation. (2) The FTD wave equation is solved with an explicit finite difference time-stepping scheme, with CPML (Convolutional PML) boundary conditions for the whole computational domain including the air and earth , with FTD domain source corresponding to the actual transmitter geometry. Resistivity of the air layers is kept as low as possible, to compromise between efficiency (longer fictitious time step) and accuracy. We have generally found a host/air resistivity contrast of 10-3 is sufficient. (3)A "Modified" Fourier Transform (MFT) allow us recover system's impulse response from the fictitious time domain to the diffusion (frequency) domain. (4) The result is multiplied by the Fourier transformation （FT） of the real source current avoiding time consuming convolutions in the time domain. (5) The inverse FT is employed to get the final full waveform and full time response of the system in the time domain. In general, this method can be used to efficiently solve most time-domain EM simulation problems for non-point sources.

Bounds on quantum communication via Newtonian gravity

NASA Astrophysics Data System (ADS)

Kafri, D.; Milburn, G. J.; Taylor, J. M.

2015-01-01

Newtonian gravity yields specific observable consequences, the most striking of which is the emergence of a 1/{{r}2} force. In so far as communication can arise via such interactions between distant particles, we can ask what would be expected for a theory of gravity that only allows classical communication. Many heuristic suggestions for gravity-induced decoherence have this restriction implicitly or explicitly in their construction. Here we show that communication via a 1/{{r}2} force has a minimum noise induced in the system when the communication cannot convey quantum information, in a continuous time analogue to Bell's inequalities. Our derived noise bounds provide tight constraints from current experimental results on any theory of gravity that does not allow quantum communication.

Seismological Investigations of the National Data Centre Preparedness Exercise 2015 (NPE2015)

NASA Astrophysics Data System (ADS)

Gestermann, Nicolai; Hartmann, Gernot; Ross, Jens-Ole

2017-04-01

The Comprehensive Nuclear-Test-Ban Treaty (CTBT) prohibits all kinds of nuclear explosions. For the detection of treaty violations the International Monitoring System (IMS) operates stations observing seismic, hydroacoustic, and infrasound signals as well as radioisotopes in the atmosphere. While the IMS data is collected, processed and technically analyzed in the International Data Center (IDC) of the CTBT-Organization, National Data Centers (NDC) provide interpretation and advice to their government concerning suspicious detections occurring in IMS data. The National Data Centre Preparedness Exercises (NPE) are regularly performed dealing with fictitious treaty violations to practice the combined analysis of CTBT verification technologies and national technical means. These exercises should help to evaluate the effectiveness of analysis procedures applied at NDCs and the quality, completeness and usefulness of IDC products. The NPE2015 is a combined radionuclide-waveform scenario. Fictitious particulate radionuclide and radioxenon measurements at stations of the IMS (International Monitoring System) of the CTBTO were reported to the international community. The type of isotopes and concentrations could arise from an underground nuclear explosion (UNE). The task of the exercise is to identify the scenario behind the provided data. The source region and time domain of a possible treaty violation activity was determined from ATM in backtracking mode with input data from the fictitious data. A time slot in October and a region around the mining area of Lubin could be identified as the possible source area of the fictitious measurements. The seismicity of the determined source region was investigated in detail to identify events which cannot be classified as natural or induced within the relevant time interval. The comparison of spectral characteristics and a cluster analysis was applied to search for a non-characteristic event within a number of known induced events in the area. The results reveal that none of the candidate events had an explosion like characteristic. All candidate events are part of event cluster with a minimum of seven events with comparable signature. The possibility of a treaty violation would be very low in a real scenario. If the nature of a suspicious event cannot be clarified with data of the IMS or national technical means, an on-site inspection (OSI) can be requested by the member states. Taking into account the results of the seismological investigations it could be decided that an OSI is not necessary for the possible source region to exclude the possibility of a fictitious clandestine underground nuclear explosion.

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.

Harnessing the polariton drag effect to design an electrically controlled optical switch.

PubMed

Berman, Oleg L; Kezerashvili, Roman Ya; Kolmakov, German V

2014-10-28

We propose a design of a Y-shaped electrically controlled optical switch based on the studies of propagation of an exciton-polariton condensate in a patterned optical microcavity with an embedded quantum well. The polaritons are driven by a time-independent force due to the microcavity wedge shape and by a time-dependent drag force owing to the interaction of excitons in a quantum well and the electric current running in a neighboring quantum well. It is demonstrated that by applying the drag force one can direct more than 90% of the polariton flow toward the desired branch of the switch with no hysteresis. By considering the transient dynamics of the polariton condensate, we estimate the response speed of the switch as 9.1 GHz. We also propose a design of the polariton switch in a flat microcavity based on the geometrically identical Y-shaped quantum wells where the polariton flow is only induced by the drag force. The latter setup enables one to design a multiway switch that can act as an electrically controlled optical transistor with on and off functions. Finally, we performed the simulations for a microcavity with an embedded gapped graphene layer and demonstrated that in this case the response speed of the switch can be increased up to 14 GHz for the same switch size. The simulations also show that the energy gap in the quasiparticle spectrum in graphene can be utilized as an additional parameter that controls the propagation of the signals in the switch.

Ion Trap Quantum Computing

DTIC Science & Technology

2011-12-01

quantum computer architecture schemes, but there are several problems that will be discussed later. 15 IV. ION TRAPS Wolfgang Paul was the first...famous physics experiment [62]. Wolfgang Paul demonstrated a similar apparatus during his Nobel Prize speech [63]. This device is hyperbolic-parabolic...Although it does not apply to linear traps, it is useful to understand the interaction between the Coulomb force and the repulsive quantum-mechanical Pauli

The quantum phase-transitions of water

NASA Astrophysics Data System (ADS)

Fillaux, François

2017-08-01

It is shown that hexagonal ices and steam are macroscopically quantum condensates, with continuous spacetime-translation symmetry, whereas liquid water is a quantum fluid with broken time-translation symmetry. Fusion and vaporization are quantum phase-transitions. The heat capacities, the latent heats, the phase-transition temperatures, the critical temperature, the molar volume expansion of ice relative to water, as well as neutron scattering data and dielectric measurements are explained. The phase-transition mechanisms along with the key role of quantum interferences and that of Hartley-Shannon's entropy are enlightened. The notions of chemical bond and force-field are questioned.

Measured long-range repulsive Casimir–Lifshitz forces

PubMed Central

Munday, J. N.; Capasso, Federico; Parsegian, V. Adrian

2014-01-01

Quantum fluctuations create intermolecular forces that pervade macroscopic bodies1–3. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces4. However, as recognized in the theories of Casimir, Polder and Lifshitz5–7, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies8–11. Here we show experimentally that, in accord with theoretical prediction12, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir–Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction13–15. PMID:19129843

A fictitious domain finite element method for simulations of fluid-structure interactions: The Navier-Stokes equations coupled with a moving solid

NASA Astrophysics Data System (ADS)

Court, Sébastien; Fournié, Michel

2015-05-01

The paper extends a stabilized fictitious domain finite element method initially developed for the Stokes problem to the incompressible Navier-Stokes equations coupled with a moving solid. This method presents the advantage to predict an optimal approximation of the normal stress tensor at the interface. The dynamics of the solid is governed by the Newton's laws and the interface between the fluid and the structure is materialized by a level-set which cuts the elements of the mesh. An algorithm is proposed in order to treat the time evolution of the geometry and numerical results are presented on a classical benchmark of the motion of a disk falling in a channel.

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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene III. 3,3-Dimethyl-1-(trimethylsilyl)cyclopropene

NASA Astrophysics Data System (ADS)

De Maré, G. R.; Panchenko, Yu. N.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2003-07-01

The experimental Raman and IR vibrational spectra of 3,3-dimethyl-1-(trimethylsilyl)cyclopropene in the liquid phase were recorded. Total geometry optimisation was carried out at the HF/6-31G* level and the HF/6-31G*//HF/6-31G* force field was computed. This force field was corrected by scale factors determined previously (using Pulay's method) for correction of the HF/6-31G*//HF/6-31G* force fields of 3,3-dimethylbutene-1, 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The theoretical vibrational frequencies calculated from the scaled quantum mechanical force field and the theoretical intensities obtained from the quantum mechanical calculation were used to construct predicted spectra and to perform the vibrational analysis of the experimental spectra.

Development of many-body polarizable force fields for Li-battery components: 1. Ether, alkane, and carbonate-based solvents.

PubMed

Borodin, Oleg; Smith, Grant D

2006-03-30

Classical many-body polarizable force fields were developed for n-alkanes, perflouroalkanes, polyethers, ketones, and linear and cyclic carbonates on the basis of quantum chemistry dimer energies of model compounds and empirical thermodynamic liquid-state properties. The dependence of the electron correlation contribution to the dimer binding energy on basis-set size and level of theory was investigated as a function of molecular separation for a number of alkane, ether, and ketone dimers. Molecular dynamics (MD) simulations of the force fields accurately predicted structural, dynamic, and transport properties of liquids and unentangled polymer melts. On average, gas-phase dimer binding energies predicted with the force field were between those from MP2/aug-cc-pvDz and MP2/aug-cc-pvTz quantum chemistry calculations.

Quantum enhanced feedback cooling of a mechanical oscillator using nonclassical light.

PubMed

Schäfermeier, Clemens; Kerdoncuff, Hugo; Hoff, Ulrich B; Fu, Hao; Huck, Alexander; Bilek, Jan; Harris, Glen I; Bowen, Warwick P; Gehring, Tobias; Andersen, Ulrik L

2016-11-29

Laser cooling is a fundamental technique used in primary atomic frequency standards, quantum computers, quantum condensed matter physics and tests of fundamental physics, among other areas. It has been known since the early 1990s that laser cooling can, in principle, be improved by using squeezed light as an electromagnetic reservoir; while quantum feedback control using a squeezed light probe is also predicted to allow improved cooling. Here we show the implementation of quantum feedback control of a micro-mechanical oscillator using squeezed probe light. This allows quantum-enhanced feedback cooling with a measurement rate greater than it is possible with classical light, and a consequent reduction in the final oscillator temperature. Our results have significance for future applications in areas ranging from quantum information networks, to quantum-enhanced force and displacement measurements and fundamental tests of macroscopic quantum mechanics.

Constraints on Non-Newtonian Gravity From the Experiment on Neutron Quantum States in the Earth's Gravitational Field.

PubMed

Nesvizhevsky, V V; Protasov, K V

2005-01-01

An upper limit to non-Newtonian attractive forces is obtained from the measurement of quantum states of neutrons in the Earth's gravitational field. This limit improves the existing constraints in the nanometer range.

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.

One-loop quantum gravity repulsion in the early Universe.

PubMed

Broda, Bogusław

2011-03-11

Perturbative quantum gravity formalism is applied to compute the lowest order corrections to the classical spatially flat cosmological Friedmann-Lemaître-Robertson-Walker solution (for the radiation). The presented approach is analogous to the approach applied to compute quantum corrections to the Coulomb potential in electrodynamics, or rather to the approach applied to compute quantum corrections to the Schwarzschild solution in gravity. In the framework of the standard perturbative quantum gravity, it is shown that the corrections to the classical deceleration, coming from the one-loop graviton vacuum polarization (self-energy), have (UV cutoff free) opposite to the classical repulsive properties which are not negligible in the very early Universe. The repulsive "quantum forces" resemble those known from loop quantum cosmology.

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

PubMed

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

2017-11-01

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

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

PubMed

Muddana, Hari S; Gilson, Michael K

2012-06-12

The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function, PM6-DH+, coupled with the COSMO solvation model, to 29 host-guest systems with a wide range of measured binding affinities. After correction for a systematic error, which appears to derive from the treatment of polar solvation, the computed absolute binding affinities agree well with experimental measurements, with a mean error 1.6 kcal/mol and a correlation coefficient of 0.91. These calculations also delineate the contributions of various energy components, including solute energy, configurational entropy, and solvation free energy, to the binding free energies of these host-guest complexes. Comparison with our previous calculations, which used empirical force fields, point to significant differences in both the energetic and entropic components of the binding free energy. The present study demonstrates successful combination of a quantum mechanical Hamiltonian with the M2 affinity method.

Interleukin-13 conjugated quantum dots for identification of glioma initiating cells and their extracellular vesicles.

PubMed

Madhankumar, A B; Mrowczynski, Oliver D; Patel, Suhag R; Weston, Cody L; Zacharia, Brad E; Glantz, Michael J; Siedlecki, Christopher A; Xu, Li-Chong; Connor, James R

2017-08-01

Cadmium selenide (CdSe) based quantum dots modified with polyethylene glycol and chemically linked to interleukin-13 (IL13) were prepared with the aim of identifying the high affinity receptor (IL13Rα2) which is expressed in glioma stem cells and exosomes secreted by these cancer stem cells. IL13 conjugated quantum dots (IL13QD) were thoroughly characterized for their physicochemical properties including particle size and surface morphology. Furthermore, the specific binding of the IL13QD to glioma cells and to glioma stem cells (GSC) was verified using a competitive binding study. The exosomes were isolated from the GSC conditioned medium and the expression of IL13Rα2 in the GSC and exosomes was verified. The binding property of IL13QD to the tumor associated exosomes was initially confirmed by transmission electron microscopy. The force of attraction between the quantum dots and U251 glioma cells and the exosomes was investigated by atomic force microscopy, which indicated a higher force of binding interaction between the IL13QD and IL13Rα2 expressing glioma cells and exosomes secreted by glioma stem cells. Flow cytometry of the IL13QD and exosomes from the culture media and cerebrospinal fluid (CSF) of patients with glioma tumors indicated a distinctly populated complex pattern different from that of non-targeted quantum dots and bovine serum albumin (BSA) conjugated quantum dots confirming specific binding potential of the IL13QD to the tumor associated exosomes. The results of this study demonstrate that IL13QD can serve as an ex vivo marker for glioma stem cells and exosomes that can inform diagnosis and prognosis of patients harboring malignant disease. Functionalized quantum dots are flexible semiconductor nanomaterials which have an immense application in biomedical research. In particular, when they are functionalized with biomolecules like proteins or antibodies, they have the specialized ability to detect the expression of receptors and antigens in cells and tissues. In this study we designed a cytokine (interleukin-13) functionalized quantum dot to detect a cancer associated receptor expressed in cancer stem cells and the extracellular vesicles (exosomes) secreted by the cancer cells themselves. The binding pattern of these cytokine modified quantum dots to the cancer stem cells and exosomes alters the physical properties of the complex in the fixed and suspended form. This altered binding pattern can be monitored by a variety of techniques, including transmission electron microscopy, atomic force microscopy and flow cytometry, and subsequent characterization of this quantum dot binding profile provides useful data that can be utilized as a fingerprint to detect cancer disease progression. This type of functionalized quantum dot fingerprint is especially useful for invasive cancers including brain and other metastatic cancers and may allow for earlier detection of disease progression or recurrence, thus saving the lives of patients suffering from this devastating disease. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Fused Silica Ion Trap Chip with Efficient Optical Collection System for Timekeeping, Sensing, and Emulation

DTIC Science & Technology

2015-01-22

applications in fast single photon sources, quantum repeater circuitry, and high fidelity remote entanglement of atoms for quantum information protocols. We...fluorescence for motion/force sensors through Doppler velocimetry; and for the efficient collection of single photons from trapped ions for...Doppler velocimetry; and for the efficient collection of single photons from trapped ions for applications in fast single photon sources, quantum

Quantum mechanics from Newton's second law and the canonical commutation relation [X, P] = i

NASA Astrophysics Data System (ADS)

Palenik, Mark C.

2014-07-01

Despite the fact that it has been known since the time of Heisenberg that quantum operators obey a quantum version of Newton's laws, students are often told that derivations of quantum mechanics must necessarily follow from the Hamiltonian or Lagrangian formulations of mechanics. Here, we first derive the existing Heisenberg equations of motion from Newton's laws and the uncertainty principle using only the equations F=\\frac{dP}{dt}, P=m\\frac{dV}{dt}, and [X, P] = i. Then, a new expression for the propagator is derived that makes a connection between time evolution in quantum mechanics and the motion of a classical particle under Newton's laws. The propagator is solved for three cases where an exact solution is possible: (1) the free particle; (2) the harmonic oscillator; and (3) a constant force, or linear potential in the standard interpretation. We then show that for a general for a general force F(X), by Taylor expanding X(t) in time, we can use this methodology to reproduce the Feynman path integral formula for the propagator. Such a picture may be useful for students as they make the transition from classical to quantum mechanics and help solidify the equivalence of the Hamiltonian, Lagrangian, and Newtonian pictures of physics in their minds.

Spinomotive force induced by a transverse displacement current in a thin metal or doped-semiconductor sheet: Classical and quantum views.

NASA Astrophysics Data System (ADS)

Hu, Chia-Ren

2004-03-01

We present classical macroscopic, microscopic, and quantum mechanical arguments to show that in a metallic or electron/hole-doped semiconducting sheet thinner than the screening length, a displacement current applied normal to it can induce a spinomotive force along it. The magnitude is weak but clearly detectable. The classical arguments are purely electromagnetic. The quantum argument, based on the Dirac equation, shows that the predicted effect originates from the spin-orbit interaction, but not of the usual kind. That is, it relies on an external electric field, whereas the usual S-O interaction involves the electric field generated by the ions. Because the Dirac equation incorporatesThomas precession, which is due to relativistic kinematics, the quantum prediction is a factor of two smaller than the classical prediction. Replacing the displacement current by a charge current, and one obtains a new source for the spin-Hall effect. Classical macroscopic argument also predicts its existence, but the other two views are controversial.

Gravitational Casimir-Polder effect

NASA Astrophysics Data System (ADS)

Hu, Jiawei; Yu, Hongwei

2017-04-01

The interaction due to quantum gravitational vacuum fluctuations between a gravitationally polarizable object modelled as a two-level system and a gravitational boundary is investigated. This quantum gravitational interaction is found to be position-dependent, which induces a force in close analogy to the Casimir-Polder force in the electromagnetic case. For a Dirichlet boundary, the quantum gravitational potential for the polarizable object in its ground-state is shown to behave like z-5 in the near zone, and z-6 in the far zone, where z is the distance to the boundary. For a concrete example, where a Bose-Einstein condensate is taken as a gravitationally polarizable object, the relative correction to the radius of the BEC caused by fluctuating quantum gravitational waves in vacuum is found to be of order 10-21. Although the correction is far too small to observe in comparison with its electromagnetic counterpart, it is nevertheless of the order of the gravitational strain caused by a recently detected black hole merger on the arms of the LIGO.

Evaporation-Induced Assembly of Quantum Dots into Nanorings

PubMed Central

Chen, Jixin; Liao, Wei-Ssu; Chen, Xin; Yang, Tinglu; Wark, Stacey E.; Son, Dong Hee; Batteas, James D.; Cremer, Paul S.

2011-01-01

Herein, we demonstrate the controlled formation of two-dimensional periodic arrays of ring-shaped nanostructures assembled from CdSe semiconductor quantum dots (QDs). The patterns were fabricated by using an evaporative templating method. This involves the introduction of an aqueous solution containing both quantum dots and polystyrene microspheres onto the surface of a planar hydrophilic glass substrate. The quantum dots became confined to the meniscus of the microspheres during evaporation, which drove ring assembly via capillary forces at the polystyrene sphere/glass substrate interface. The geometric parameters for nanoring formation could be controlled by tuning the size of the microspheres and the concentration of the QDs employed. This allowed hexagonal arrays of nanorings to be formed with thicknesses ranging from single dot necklaces to thick multilayer structures over surface areas of many square millimeters. Moreover, the diameter of the ring structures could be simultaneously controlled. A simple model was employed to explain the forces involved in the formation of nanoparticle nanorings. PMID:19206264

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.

Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model

NASA Astrophysics Data System (ADS)

Kurth, Stefan; Stefanucci, Gianluca

2018-06-01

We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature T K. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system's history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below T K. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

Morphological evolution of Ge/Si(001) quantum dot rings formed at the rim of wet-etched pits.

PubMed

Grydlik, Martyna; Brehm, Moritz; Schäffler, Friedrich

2012-10-30

We demonstrate the formation of Ge quantum dots in ring-like arrangements around predefined {111}-faceted pits in the Si(001) substrate. We report on the complex morphological evolution of the single quantum dots contributing to the rings by means of atomic force microscopy and demonstrate that by careful adjustment of the epitaxial growth parameters, such rings containing densely squeezed islands can be grown with large spatial distances of up to 5 μm without additional nucleation of randomly distributed quantum dots between the rings.

Transformation of self-assembled InAs/InP quantum dots into quantum rings without capping.

PubMed

Sormunen, Jaakko; Riikonen, Juha; Mattila, Marco; Tiilikainen, Jouni; Sopanen, Markku; Lipsanen, Harri

2005-08-01

Transformation of self-assembled InAs quantum dots (QDs) on InP(100) into quantum rings (QRs) is studied. In contrast to the typical approach to III--V semiconductor QR growth, the QDs are not capped to form rings. Atomic force micrographs reveal a drastic change from InAs QDs into rings after a growth interruption in tertiarybutylphosphine ambient. Strain energy relief in the InAs QD is discussed and a mechanism for dot-to-ring transformation by As/P exchange reactions is proposed.

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.

Modeling of the Magnetization Behavior of Realistic Self-Organized InAs/GaAs Quantum Craters as Observed with Cross-Sectional STM

NASA Astrophysics Data System (ADS)

Fomin, V. M.; Gladilin, V. N.; Devreese, J. T.; Offermans, P.; Koenraad, P. M.; Wolter, J. H.; García, J. M.; Granados, D.

2005-06-01

Recently, using cross-sectional scanning-tunneling microscopy (X-STM), it was shown that self-organized ring-like InAs quantum dots are much smaller in diameter than it is expected from atomic force microscopy measurements and, moreover, that they possess a depression rather than an opening in the central region. For those quantum craters, we analyze the possibility to reveal the electronic properties (like the Aharonov-Bohm oscillations) peculiar to doubly connected geometry of quantum rings.

Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.

PubMed

Robertson, Michael J; Tirado-Rives, Julian; Jorgensen, William L

2015-07-14

The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ1, and χ2 potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angle terms of the OPLS-AA force field were fit to these surfaces, utilizing a Boltzmann-weighted error function and systematically examining the effects of weighting temperature. To prevent overfitting to the available data, a minimal number of new residue-specific and peptide-specific torsion terms were developed. Extensive experimental solution-phase and quantum chemical gas-phase benchmarks were used to assess the quality of the new parameters, named OPLS-AA/M, demonstrating significant improvement over previous OPLS-AA force fields. A Boltzmann weighting temperature of 2000 K was determined to be optimal for fitting the new Fourier coefficients for dihedral angle parameters. Conclusions are drawn from the results for best practices for developing new torsion parameters for protein force fields.

Preserving photon qubits in an unknown quantum state with Knill Dynamical Decoupling - Towards an all optical quantum memory

NASA Astrophysics Data System (ADS)

Gupta, Manish K.; Navarro, Erik J.; Moulder, Todd A.; Mueller, Jason D.; Balouchi, Ashkan; Brown, Katherine L.; Lee, Hwang; Dowling, Jonathan P.

2015-05-01

The storage of quantum states and its distribution over long distances is essential for emerging quantum technologies such as quantum networks and long distance quantum cryptography. The implementation of polarization-based quantum communication is limited by signal loss and decoherence caused by the birefringence of a single-mode fiber. We investigate the Knill dynamical decoupling scheme, implemented using half-wave plates in a single mode fiber, to minimize decoherence of polarization qubit and show that a fidelity greater than 99 % can be achieved in absence of rotation error and fidelity greater than 96 % can be achieved in presence of rotation error. Such a scheme can be used to preserve any quantum state with high fidelity and has potential application for constructing all optical quantum memory, quantum delay line, and quantum repeater. The authors would like to acknowledge the support from the Air Force office of Scientific Research, the Army Research office, and the National Science Foundation.

Noncommutative spherically symmetric spacetimes at semiclassical order

NASA Astrophysics Data System (ADS)

Fritz, Christopher; Majid, Shahn

2017-07-01

Working within the recent formalism of Poisson-Riemannian geometry, we completely solve the case of generic spherically symmetric metric and spherically symmetric Poisson-bracket to find a unique answer for the quantum differential calculus, quantum metric and quantum Levi-Civita connection at semiclassical order O(λ) . Here λ is the deformation parameter, plausibly the Planck scale. We find that r, t, d r, d t are all forced to be central, i.e. undeformed at order λ, while for each value of r, t we are forced to have a fuzzy sphere of radius r with a unique differential calculus which is necessarily nonassociative at order λ2 . We give the spherically symmetric quantisation of the FLRW cosmology in detail and also recover a previous analysis for the Schwarzschild black hole, now showing that the quantum Ricci tensor for the latter vanishes at order λ. The quantum Laplace-Beltrami operator for spherically symmetric models turns out to be undeformed at order λ while more generally in Poisson-Riemannian geometry we show that it deforms to □f+λ2ωαβ(Ricγα-Sγα)(∇^βdf)γ+O(λ2) in terms of the classical Levi-Civita connection \\widehat\

The Benign Hamburger.

ERIC Educational Resources Information Center

Peaslee, Graham; Lantz, Juliette M.; Walczak, Mary M.

1998-01-01

Uses a case study of food poisoning from hamburgers at the fictitious Jill-at-the-Grill to teach the nuclear science behind food irradiation. Includes case teaching notes on the benign hamburger. (ASK)

Effects of feedback accountability and self-rating information on employee appraisals: a replication and extension.

PubMed

Shore, Ted H; Tashchian, Armen

2007-06-01

The influence of feedback accountability and self-rating information on employee performance appraisals was examined. Undergraduate business student participants assumed the role of "supervisor" and evaluated a fictitious "subordinate" whose performance on a clerical task was either moderately poor or very good. Participants were either given fictitious self-rating information, or no self-rating information, and were told they were expected to provide performance feedback to their ratee, or there was no feedback expectation. As expected, in Study 1 both self-rating information and expected feedback-sharing independently resulted in lenient ratings for poor performance, and the combined effects resulted in the highest ratings. By contrast, results for good performance (Study 2) were not significant. Implications of the findings for human resource management practice and research were discussed.

Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations.

PubMed

Yu, Zhe; Ma, Yu-chi; Ai, Jing; Chen, Dan-qi; Zhao, Dong-mei; Wang, Xin; Chen, Yue-lei; Geng, Mei-yu; Xiong, Bing; Cheng, Mao-sheng; Shen, Jing-Kang

2013-11-01

To decipher the molecular interactions between c-Met and its type I inhibitors and to facilitate the design of novel c-Met inhibitors. Based on the prototype model inhibitor 1, four ligands with subtle differences in the fused aromatic rings were synthesized. Quantum chemistry was employed to calculate the binding free energy for each ligand. Symmetry-adapted perturbation theory (SAPT) was used to decompose the binding energy into several fundamental forces to elucidate the determinant factors. Binding free energies calculated from quantum chemistry were correlated well with experimental data. SAPT calculations showed that the predominant driving force for binding was derived from a sandwich π-π interaction with Tyr-1230. Arg-1208 was the differentiating factor, interacting with the 6-position of the fused aromatic ring system through the backbone carbonyl with a force pattern similar to hydrogen bonding. Therefore, a hydrogen atom must be attached at the 6-position, and changing the carbon atom to nitrogen caused unfavorable electrostatic interactions. The theoretical studies have elucidated the determinant factors involved in the binding of type I inhibitors to c-Met.

A fictitious domain method for fluid/solid coupling applied to the lithosphere/asthenosphere interaction.

NASA Astrophysics Data System (ADS)

Cerpa, Nestor; Hassani, Riad; Gerbault, Muriel

2014-05-01

A large variety of geodynamical problems can be viewed as a solid/fluid interaction problem coupling two bodies with different physics. In particular the lithosphere/asthenosphere mechanical interaction in subduction zones belongs to this kind of problem, where the solid lithosphere is embedded in the asthenospheric viscous fluid. In many fields (Industry, Civil Engineering,etc.), in which deformations of solid and fluid are "small", numerical modelers consider the exact discretization of both domains and fit as well as possible the shape of the interface between the two domains, solving the discretized physic problems by the Finite Element Method (FEM). Although, in a context of subduction, the lithosphere is submitted to large deformation, and can evolve into a complex geometry, thus leading to important deformation of the surrounding asthenosphere. To alleviate the precise meshing of complex geometries, numerical modelers have developed non-matching interface methods called Fictitious Domain Methods (FDM). The main idea of these methods is to extend the initial problem to a bigger (and simpler) domain. In our version of FDM, we determine the forces at the immersed solid boundary required to minimize (at the least square sense) the difference between fluid and solid velocities at this interface. This method is first-order accurate and the stability depends on the ratio between the fluid background mesh size and the interface discretization. We present the formulation and provide benchmarks and examples showing the potential of the method : 1) A comparison with an analytical solution of a viscous flow around a rigid body. 2) An experiment of a rigid sphere sinking in a viscous fluid (in two and three dimensional cases). 3) A comparison with an analog subduction experiment. Another presentation aims at describing the geodynamical application of this method to Andean subduction dynamics, studying cyclic slab folding on the 660 km discontinuity, and its relationship with flat subduction.

Single-particle states vs. collective modes: friends or enemies ?

NASA Astrophysics Data System (ADS)

Otsuka, T.; Tsunoda, Y.; Togashi, T.; Shimizu, N.; Abe, T.

2018-05-01

The quantum self-organization is introduced as one of the major underlying mechanisms of the quantum many-body systems. In the case of atomic nuclei as an example, two types of the motion of nucleons, single-particle states and collective modes, dominate the structure of the nucleus. The collective mode arises as the balance between the effect of the mode-driving force (e.g., quadrupole force for the ellipsoidal deformation) and the resistance power against it. The single-particle energies are one of the sources to produce such resistance power: a coherent collective motion is more hindered by larger spacings between relevant single particle states. Thus, the single-particle state and the collective mode are "enemies" against each other. However, the nuclear forces are rich enough so as to enhance relevant collective mode by reducing the resistance power by changing single-particle energies for each eigenstate through monopole interactions. This will be verified with the concrete example taken from Zr isotopes. Thus, the quantum self-organization occurs: single-particle energies can be self-organized by (i) two quantum liquids, e.g., protons and neutrons, (ii) monopole interaction (to control resistance). In other words, atomic nuclei are not necessarily like simple rigid vases containing almost free nucleons, in contrast to the naïve Fermi liquid picture. Type II shell evolution is considered to be a simple visible case involving excitations across a (sub)magic gap. The quantum self-organization becomes more important in heavier nuclei where the number of active orbits and the number of active nucleons are larger.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

PubMed

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Non-destructive state detection for quantum logic spectroscopy of molecular ions.

PubMed

Wolf, Fabian; Wan, Yong; Heip, Jan C; Gebert, Florian; Shi, Chunyan; Schmidt, Piet O

2016-02-25

Precision laser spectroscopy of cold and trapped molecular ions is a powerful tool in fundamental physics--used, for example, in determining fundamental constants, testing for their possible variation in the laboratory, and searching for a possible electric dipole moment of the electron. However, the absence of cycling transitions in molecules poses a challenge for direct laser cooling of the ions, and for controlling and detecting their quantum states. Previously used state-detection techniques based on photodissociation or chemical reactions are destructive and therefore inefficient, restricting the achievable resolution in laser spectroscopy. Here, we experimentally demonstrate non-destructive detection of the quantum state of a single trapped molecular ion through its strong Coulomb coupling to a well controlled, co-trapped atomic ion. An algorithm based on a state-dependent optical dipole force changes the internal state of the atom according to the internal state of the molecule. We show that individual quantum states in the molecular ion can be distinguished by the strength of their coupling to the optical dipole force. We also observe quantum jumps (induced by black-body radiation) between rotational states of a single molecular ion. Using the detuning dependence of the state-detection signal, we implement a variant of quantum logic spectroscopy of a molecular resonance. Our state-detection technique is relevant to a wide range of molecular ions, and could be applied to state-controlled quantum chemistry and to spectroscopic investigations of molecules that serve as probes for interstellar clouds.

Searching for the rules that govern hadron construction

DOE PAGES

Shepherd, Matthew R.; Dudek, Jozef J.; Mitchell, Ryan E.

2016-06-22

Just as quantum electrodynamics describes how electrons are bound in atoms by the electromagnetic force, mediated by the exchange of photons, quantum chromodynamics (QCD) describes how quarks are bound inside hadrons by the strong force, mediated by the exchange of gluons. QCD seems to allow hadrons constructed from increasingly many quarks to exist, just as atoms with increasing numbers of electrons exist, yet such complex constructions seemed, until recently, not to be present in nature. In this paper, we describe advances in the spectroscopy of mesons that are refining our understanding of the rules for predicting hadron structure from QCD.

Reconnection Dynamics and Mutual Friction in Quantum Turbulence

NASA Astrophysics Data System (ADS)

Laurie, Jason; Baggaley, Andrew W.

2015-07-01

We investigate the behaviour of the mutual friction force in finite temperature quantum turbulence in He, paying particular attention to the role of quantized vortex reconnections. Through the use of the vortex filament model, we produce three experimentally relevant types of vortex tangles in steady-state conditions, and examine through statistical analysis, how local properties of the tangle influence the mutual friction force. Finally, by monitoring reconnection events, we present evidence to indicate that vortex reconnections are the dominant mechanism for producing areas of high curvature and velocity leading to regions of high mutual friction, particularly for homogeneous and isotropic vortex tangles.

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.

Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface.

PubMed

Li, H; Atkin, R; Page, A J

2015-06-28

The energetic origins of the variation in friction with potential at the propylammonium nitrate-graphite interface are revealed using friction force microscopy (FFM) in combination with quantum chemical simulations. For boundary layer lubrication, as the FFM tip slides energy is dissipated via (1) boundary layer ions and (2) expulsion of near-surface ion layers from the space between the surface and advancing tip. Simulations reveal how changing the surface potential changes the ion composition of the boundary and near surface layer, which controls energy dissipation through both pathways, and thus the friction.

An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

NASA Astrophysics Data System (ADS)

Drukker, Karen; Hammes-Schiffer, Sharon

1997-07-01

This paper presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the time-independent Schrödinger equation for nuclear motion (i.e. vibrational modes). This variational MC-SCF method is designed for the mixed quantum/classical molecular dynamics simulation of multiple proton transfer reactions, where the transferring protons are treated quantum mechanically while the remaining degrees of freedom are treated classically. This paper presents a proof that the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces (i.e. the Pulay corrections vanish) when this MC-SCF method is used with an appropriate choice of basis functions. This new MC-SCF method is applied to multiple proton transfer in a protonated chain of three hydrogen-bonded water molecules. The ground state and the first three excited state energies and the ground state forces agree well with full configuration interaction calculations. Sample trajectories are obtained using adiabatic molecular dynamics methods, and nonadiabatic effects are found to be insignificant for these sample trajectories. The accuracy of the excited states will enable this MC-SCF method to be used in conjunction with nonadiabatic molecular dynamics methods. This application differs from previous work in that it is a real-time quantum dynamical nonequilibrium simulation of multiple proton transfer in a chain of water molecules.

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

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.

Grape Expectations.

ERIC Educational Resources Information Center

Rye, James A.

1997-01-01

Details an investigation concerned with the composition of a grape to illustrate how food and nutrition topics can drive inquiry-oriented science learning. Students design experiments that surround the development of a fictitious new beverage. (DDR)

Conformal invariance and the metrication of the fundamental forces

NASA Astrophysics Data System (ADS)

Mannheim, Philip D.

2016-07-01

We revisit Weyl’s metrication (geometrization) of electromagnetism. We show that by making Weyl’s proposed geometric connection be pure imaginary, not only are we able to metricate electromagnetism, an underlying local conformal invariance makes the geometry be strictly Riemannian and prevents observational gravity from being complex. Via torsion, we achieve an analogous metrication for axial-vector fields. We generalize our procedure to Yang-Mills theories, and achieve a metrication of all the fundamental forces. Only in the gravity sector does our approach differ from the standard picture of fundamental forces, with our approach requiring that standard Einstein gravity be replaced by conformal gravity. We show that quantum conformal gravity is a consistent and unitary quantum gravitational theory, one that, unlike string theory, only requires four spacetime dimensions.

Electronic zero-point fluctuation forces inside circuit components

PubMed Central

Leonhardt, Ulf

2018-01-01

One of the most intriguing manifestations of quantum zero-point fluctuations are the van der Waals and Casimir forces, often associated with vacuum fluctuations of the electromagnetic field. We study generalized fluctuation potentials acting on internal degrees of freedom of components in electrical circuits. These electronic Casimir-like potentials are induced by the zero-point current fluctuations of any general conductive circuit. For realistic examples of an electromechanical capacitor and a superconducting qubit, our results reveal the possibility of tunable forces between the capacitor plates, or the level shifts of the qubit, respectively. Our analysis suggests an alternative route toward the exploration of Casimir-like fluctuation potentials, namely, by characterizing and measuring them as a function of parameters of the environment. These tunable potentials may be useful for future nanoelectromechanical and quantum technologies. PMID:29719863

Friction forces on atoms after acceleration

DOE PAGES

Intravaia, Francesco; Mkrtchian, Vanik E.; Buhmann, Stefan Yoshi; ...

2015-05-12

The aim of this study is to revisit the calculation of atom–surface quantum friction in the quantum field theory formulation put forward by Barton (2010 New J. Phys. 12 113045). We show that the power dissipated into field excitations and the associated friction force depend on how the atom is boosted from being initially at rest to a configuration in which it is moving at constant velocity (v) parallel to the planar interface. In addition, we point out that there is a subtle cancellation between the one-photon and part of the two-photon dissipating power, resulting in a leading order contributionmore » to the frictional power which goes as v 4. These results are also confirmed by an alternative calculation of the average radiation force, which scales as v 3.« less

The Classical Theory of Light Colors: a Paradigm for Description of Particle Interactions

NASA Astrophysics Data System (ADS)

Mazilu, Nicolae; Agop, Maricel; Gatu, Irina; Iacob, Dan Dezideriu; Butuc, Irina; Ghizdovat, Vlad

2016-06-01

The color is an interaction property: of the interaction of light with matter. Classically speaking it is therefore akin to the forces. But while forces engendered the mechanical view of the world, the colors generated the optical view. One of the modern concepts of interaction between the fundamental particles of matter - the quantum chromodynamics - aims to fill the gap between mechanics and optics, in a specific description of strong interactions. We show here that this modern description of the particle interactions has ties with both the classical and quantum theories of light, regardless of the connection between forces and colors. In a word, the light is a universal model in the description of matter. The description involves classical Yang-Mills fields related to color.

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.

Molecular Model of a Quantum Dot Beyond the Constant Interaction Approximation

NASA Astrophysics Data System (ADS)

Temirov, Ruslan; Green, Matthew F. B.; Friedrich, Niklas; Leinen, Philipp; Esat, Taner; Chmielniak, Pawel; Sarwar, Sidra; Rawson, Jeff; Kögerler, Paul; Wagner, Christian; Rohlfing, Michael; Tautz, F. Stefan

2018-05-01

We present a physically intuitive model of molecular quantum dots beyond the constant interaction approximation. It accurately describes their charging behavior and allows the extraction of important molecular properties that are otherwise experimentally inaccessible. The model is applied to data recorded with a noncontact atomic force microscope on three different molecules that act as a quantum dot when attached to the microscope tip. The results are in excellent agreement with first-principles simulations.

Response to ``Comment on `Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics' '' [J. Chem. Phys. 127, 197101 (2007)

NASA Astrophysics Data System (ADS)

Goldfarb, Yair; Degani, Ilan; Tannor, David J.

2007-11-01

In their comment, Sanz and Miret-Artés (SMA) describe previous trajectory-based formalisms based on the quantum Hamilton-Jacobi (QHJ) formalism. In this reply, we highlight our unique contributions: the identification of the smallness of the quantum force in the complex QHJ and its solution using complex trajectories. SMA also raise the question of how the term locality should be used in quantum mechanics. We suggest that at least certain aspects of nonlocality can depend on the method used to solve the problem.

A triple quantum dot based nano-electromechanical memory device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pozner, R.; Lifshitz, E.; Solid State Institute, Technion-Israel Institute of Technology, Haifa 32000

Colloidal quantum dots (CQDs) are free-standing nano-structures with chemically tunable electronic properties. This tunability offers intriguing possibilities for nano-electromechanical devices. In this work, we consider a nano-electromechanical nonvolatile memory (NVM) device incorporating a triple quantum dot (TQD) cluster. The device operation is based on a bias induced motion of a floating quantum dot (FQD) located between two bound quantum dots (BQDs). The mechanical motion is used for switching between two stable states, “ON” and “OFF” states, where ligand-mediated effective interdot forces between the BQDs and the FQD serve to hold the FQD in each stable position under zero bias. Consideringmore » realistic microscopic parameters, our quantum-classical theoretical treatment of the TQD reveals the characteristics of the NVM.« less

Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics

USDA-ARS?s Scientific Manuscript database

Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...

Theory of force detection using optically levitated nanoparticles

NASA Astrophysics Data System (ADS)

Rodenburg, Brandon; Neukirch, Levi; Pettit, Robert; Vamivakas, Nick; Bhattacharya, Mishkat

2016-05-01

Levitated nanoparticles offer the potential of being incredibly well isolated from the environment. This isolation makes such systems excellent candidates for tests of quantum mechanics at the macroscale and as versatile platforms for ultrasensitive metrology. Systems involving an optical cavity mode to provide the trapping field, as well as cooling mechanism of the particle's center of mass motion are well understood theoretically and provide a canonical system for the field of quantum optomechanics. However, techniques based on measurement based parametric cooling and feedback stabilization have made it possible to trap and manipulate a nanoparticle without the need for an optical cavity, even at extremely high vacuum where gas damping cannot stabilize the motion of the particle. For these cavityless systems, a fully quantum theory has recently been developed. In this talk we will present recent work that we have carried out to apply this theory to the use of such devices as force sensors, including a discussion of the ultimate limits placed on the sensitivity by the sources of fundamental quantum noise. Office of Naval Research.

Dissipative quantum trajectories in complex space: Damped harmonic oscillator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

Dissipative quantum trajectories in complex space are investigated in the framework of the logarithmic nonlinear Schrödinger equation. The logarithmic nonlinear Schrödinger equation provides a phenomenological description for dissipative quantum systems. Substituting the wave function expressed in terms of the complex action into the complex-extended logarithmic nonlinear Schrödinger equation, we derive the complex quantum Hamilton–Jacobi equation including the dissipative potential. It is shown that dissipative quantum trajectories satisfy a quantum Newtonian equation of motion in complex space with a friction force. Exact dissipative complex quantum trajectories are analyzed for the wave and solitonlike solutions to the logarithmic nonlinear Schrödinger equation formore » the damped harmonic oscillator. These trajectories converge to the equilibrium position as time evolves. It is indicated that dissipative complex quantum trajectories for the wave and solitonlike solutions are identical to dissipative complex classical trajectories for the damped harmonic oscillator. This study develops a theoretical framework for dissipative quantum trajectories in complex space.« less

A fictitious domain approach for the Stokes problem based on the extended finite element method

NASA Astrophysics Data System (ADS)

Court, Sébastien; Fournié, Michel; Lozinski, Alexei

2014-01-01

In the present work, we propose to extend to the Stokes problem a fictitious domain approach inspired by eXtended Finite Element Method and studied for Poisson problem in [Renard]. The method allows computations in domains whose boundaries do not match. A mixed finite element method is used for fluid flow. The interface between the fluid and the structure is localized by a level-set function. Dirichlet boundary conditions are taken into account using Lagrange multiplier. A stabilization term is introduced to improve the approximation of the normal trace of the Cauchy stress tensor at the interface and avoid the inf-sup condition between the spaces for velocity and the Lagrange multiplier. Convergence analysis is given and several numerical tests are performed to illustrate the capabilities of the method.

Production of oridonin-rich extracts from Rabdosia rubescens using hyphenated ultrasound-assisted supercritical carbon dioxide extraction.

PubMed

Yang, Yu-Chiao; Lin, Pei-Hui; Wei, Ming-Chi

2017-08-01

Among active components in Rabdosia rubescens, oridonin has been considered a key component and the most valuable compound because it has a wide range of activities beneficial to human health. To produce a high-quality oridonin extract, an alternative hyphenated procedure involving an ultrasound-assisted and supercritical carbon dioxide (HSC-CO 2 ) extraction method to extract oridonin from R. rubescens was developed in this study. Fictitious solubilities of oridonin in supercritical CO 2 (SC-CO 2 ) with ultrasound assistance were measured by using the dynamic method at temperatures ranging from 305.15 K to 342.15 K over a pressure range of 11.5 to 33.5 MPa. Fictitious solubilities of oridonin at different temperatures and pressures were over the range of 2.13 × 10 -6 to 10.09 × 10 -6 (mole fraction) and correlated well with the density-based models, including the Bartle model, the Chrastil model, the Kumar and Johnston model and the Mendez-Santiago and Teja model, with overall average absolute relative deviations (AARDs) of 6.29%, 4.39%, 3.12% and 5.07%, respectively. Oridonin exhibits retrograde solubility behaviour in the supercritical state. Fictitious solubility data were further determined and obtained a good fit with four semi-empirical models. Simultaneously, the values of the total heat of solution, vaporisation and solvation of oridonin were estimated. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

A nonlinear flow-induced energy harvester by considering effects of fictitious springs

NASA Astrophysics Data System (ADS)

Zhang, Guangcheng; Lin, Yueh-Jaw

2018-01-01

In this paper, a newly proposed energy harvesting approach involving nonlinear coupling effects is demonstrated by utilizing a pair of inducing bluff bodies that are put on both sides of the flag-shaped cantilever beam, and placed in a side-by-side configuration to harvest the energy of the flow. One patch of macro fiber composite is attached to the fixed end of the cantilever beam to facilitate converting the kinetic energy into electric power. It is the first time in recent literature that two fluid dynamic phenomena (i.e. the vortex shedding and the Bernoulli effect) are considered simultaneously in the flow-induced energy harvesting field. The fictitious springs are introduced to explain the nonlinear characteristics of the proposed structure. With the effect of the fictitious springs, the speed range of the flow-induced energy harvester is extended. The proposed structure not only improves the output of the induced-based energy harvester compared to one that has just one cylinder, but can also be utilized in an actual hostile ambient environment. The experimental results for the energy harvester prototype are also investigated. The output power of the energy harvester with two cylinders (D = 25 mm) is measured to be 1.12 μW when the flow speed is 0.325 m s-1 and the center-to-center transverse spacing is 45 mm. This research also delves into the geometric variations of the proposed structure and its optimization.

Matched Interface and Boundary Method for Elasticity Interface Problems

PubMed Central

Wang, Bao; Xia, Kelin; Wei, Guo-Wei

2015-01-01

Elasticity theory is an important component of continuum mechanics and has had widely spread applications in science and engineering. Material interfaces are ubiquity in nature and man-made devices, and often give rise to discontinuous coefficients in the governing elasticity equations. In this work, the matched interface and boundary (MIB) method is developed to address elasticity interface problems. Linear elasticity theory for both isotropic homogeneous and inhomogeneous media is employed. In our approach, Lamé’s parameters can have jumps across the interface and are allowed to be position dependent in modeling isotropic inhomogeneous material. Both strong discontinuity, i.e., discontinuous solution, and weak discontinuity, namely, discontinuous derivatives of the solution, are considered in the present study. In the proposed method, fictitious values are utilized so that the standard central finite different schemes can be employed regardless of the interface. Interface jump conditions are enforced on the interface, which in turn, accurately determines fictitious values. We design new MIB schemes to account for complex interface geometries. In particular, the cross derivatives in the elasticity equations are difficult to handle for complex interface geometries. We propose secondary fictitious values and construct geometry based interpolation schemes to overcome this difficulty. Numerous analytical examples are used to validate the accuracy, convergence and robustness of the present MIB method for elasticity interface problems with both small and large curvatures, strong and weak discontinuities, and constant and variable coefficients. Numerical tests indicate second order accuracy in both L∞ and L2 norms. PMID:25914439

{P}{T}-symmetric interpretation of the electromagnetic self-force

NASA Astrophysics Data System (ADS)

Bender, Carl M.; Gianfreda, Mariagiovanna

2015-08-01

In 1980 Englert examined the classic problem of the electromagnetic self-force on an oscillating charged particle. His approach, which was based on an earlier idea of Bateman, was to introduce a time-reversed (charge-conjugate) particle and to show that the two-particle system is Hamiltonian. Unfortunately, Englert’s model did not solve the problem of runaway modes, and the corresponding quantum theory had ghost states. It is shown here that Englert’s Hamiltonian is {P}{T} symmetric, and that the problems with his model arise because the {P}{T} symmetry is broken at both the classical and the quantum level. However, by allowing the charged particles to interact and by adjusting the coupling parameters to put the model into an unbroken {P}{T}-symmetric region, one eliminates the classical nonrelativistic runaway modes and obtains a corresponding nonrelativistic quantum system that is in equilibrium and ghost free.

Depositions of molecular nanomagnets on graphene investigated with atomic force microscopy and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Walker, Sean; Vojvodin, Cameron; Li, Zhi; Willick, Kyle; Tang, Xiaowu (Shirley); Baugh, Jonathan

Molecular nanomagnets display interesting quantum phenomena, and have been proposed as potential building blocks in a variety of nanoelectronic devices with applications to both quantum memory and quantum information processing. These devices often require deposition of the molecules either sparsely (e.g. for single molecule devices) or as a thin-film. Consequently, in order for these devices to be successfully realized, the nature of the interactions between nanomagnets and the surfaces on which they may be deposited needs to be understood. We have investigated the depositions of molecular nanomagnets on graphene using atomic force microscopy and Raman spectrocopy. The nanomagnets contained a range of chemical functional groups including long alkyl chains and extended π-systems of electrons. By comparing their binding affinities we learn about the nature of the interactions between the different functional groups and the graphene.

Photon mirror acceleration in the quantum regime

NASA Astrophysics Data System (ADS)

Mendonça, J. T.; Fedele, R.

2014-12-01

Reflection of an electron beam by an intense laser pulse is considered. This is the so-called photon mirror configuration for laser acceleration in vacuum, where the energy of the incident electron beam is nearly double-Doppler shifted due to reflection on the laser pulse front. A wave-electron optical description for electron reflection and resonant backscattering, due to both linear electric field force and quadratic ponderomotive force, is provided beyond the paraxial approximation. This is done by assuming that the single electron of the beam is spin-less and therefore its motion can be described by a quantum scalar field whose spatiotemporal evolution is governed by the Klein-Gordon equation (Klein-Gordon field). Our present model, not only confirms the classical results but also shows the occurrence of purely quantum effects, such as partial reflection of the incident electron beam and enhanced backscattering due to Bragg resonance.

Pair interactions of heavy vortices in quantum fluids

NASA Astrophysics Data System (ADS)

Pshenichnyuk, Ivan A.

2018-02-01

The dynamics of quantum vortex pairs carrying heavy doping matter trapped inside their cores is studied. The nonlinear classical matter field formalism is used to build a universal mathematical model of a heavy vortex applicable to different types of quantum mixtures. It is shown how the usual vortex dynamics typical for undoped pairs qualitatively changes when heavy dopants are used: heavy vortices with opposite topological charges (chiralities) attract each other, while vortices with the same charge are repelled. The force responsible for such behavior appears as a result of superposition of vortices velocity fields in the presence of doping substance and can be considered as a special realization of the Magnus effect. The force is evaluated quantitatively and its inverse proportionality to the distance is demonstrated. The mechanism described in this paper gives an example of how a light nonlinear classical field may realize repulsive and attractive interactions between embedded heavy impurities.

Finite temperature static charge screening in quantum plasmas

NASA Astrophysics Data System (ADS)

Eliasson, B.; Akbari-Moghanjoughi, M.

2016-07-01

The shielding potential around a test charge is calculated, using the linearized quantum hydrodynamic formulation with the statistical pressure and Bohm potential derived from finite temperature kinetic theory, and the temperature effects on the force between ions is assessed. The derived screening potential covers the full range of electron degeneracy in the equation of state of the plasma electrons. An attractive force between shielded ions in an arbitrary degenerate plasma exists below a critical temperature and density. The effect of the temperature on the screening potential profile qualitatively describes the ion-ion bound interaction strength and length variations. This may be used to investigate physical properties of plasmas and in molecular-dynamics simulations of fermion plasma. It is further shown that the Bohm potential including the kinetic corrections has a profound effect on the Thomson scattering cross section in quantum plasmas with arbitrary degeneracy.

Surface plasmon oscillations in a semi-bounded semiconductor plasma

NASA Astrophysics Data System (ADS)

M, SHAHMANSOURI; A, P. MISRA

2018-02-01

We study the dispersion properties of surface plasmon (SP) oscillations in a semi-bounded semiconductor plasma with the effects of the Coulomb exchange (CE) force associated with the spin polarization of electrons and holes as well as the effects of the Fermi degenerate pressure and the quantum Bohm potential. Starting from a quantum hydrodynamic model coupled to the Poisson equation, we derive the general dispersion relation for surface plasma waves. Previous results in this context are recovered. The dispersion properties of the surface waves are analyzed in some particular cases of interest and the relative influence of the quantum forces on these waves are also studied for a nano-sized GaAs semiconductor plasma. It is found that the CE effects significantly modify the behaviors of the SP waves. The present results are applicable to understand the propagation characteristics of surface waves in solid density plasmas.

Inflation Due to Quantum Potential

NASA Astrophysics Data System (ADS)

Eingorn, Maxim V.; Rusov, Vitaliy D.

2015-08-01

In the framework of a cosmological model of the Universe filled with a nonrelativistic particle soup, we easily reproduce inflation due to the quantum potential. The lightest particles in the soup serve as a driving force of this simple, natural and promising mechanism. It is explicitly demonstrated that the appropriate choice of their mass and fraction leads to reasonable numbers of e-folds. Thus, the direct introduction of the quantum potential into cosmology of the earliest Universe gives ample opportunities of successful reconsideration of the modern inflationary theory.

Non-Newtonian Aspects of Artificial Intelligence

NASA Astrophysics Data System (ADS)

Zak, Michail

2016-05-01

The challenge of this work is to connect physics with the concept of intelligence. By intelligence we understand a capability to move from disorder to order without external resources, i.e., in violation of the second law of thermodynamics. The objective is to find such a mathematical object described by ODE that possesses such a capability. The proposed approach is based upon modification of the Madelung version of the Schrodinger equation by replacing the force following from quantum potential with non-conservative forces that link to the concept of information. A mathematical formalism suggests that a hypothetical intelligent particle, besides the capability to move against the second law of thermodynamics, acquires such properties like self-image, self-awareness, self-supervision, etc. that are typical for Livings. However since this particle being a quantum-classical hybrid acquires non-Newtonian and non-quantum properties, it does not belong to the physics matter as we know it: the modern physics should be complemented with the concept of the information force that represents a bridge to intelligent particle. As a follow-up of the proposed concept, the following question is addressed: can artificial intelligence (AI) system composed only of physical components compete with a human? The answer is proven to be negative if the AI system is based only on simulations, and positive if digital devices are included. It has been demonstrated that there exists such a quantum neural net that performs simulations combined with digital punctuations. The universality of this quantum-classical hybrid is in capability to violate the second law of thermodynamics by moving from disorder to order without external resources. This advanced capability is illustrated by examples. In conclusion, a mathematical machinery of the perception that is the fundamental part of a cognition process as well as intelligence is introduced and discussed.

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

DOE PAGES

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya; ...

2016-08-09

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

3D Numerical Simulation on the Rockslide Generated Tsunamis

NASA Astrophysics Data System (ADS)

Chuang, M.; Wu, T.; Wang, C.; Chu, C.

2013-12-01

The rockslide generated tsunami is one of the most devastating nature hazards. However, the involvement of the moving obstacle and dynamic free-surface movement makes the numerical simulation a difficult task. To describe both the fluid motion and solid movement at the same time, we newly developed a two-way fully-coupled moving solid algorithm with 3D LES turbulent model. The free-surface movement is tracked by volume of fluid (VOF) method. The two-step projection method is adopted to solve the Navier-Stokes type government equations. In the new moving solid algorithm, a fictitious body force is implicitly prescribed in MAC correction step to make the cell-center velocity satisfied with the obstacle velocity. We called this method the implicit velocity method (IVM). Because no extra terms are added to the pressure Poission correction, the pressure field of the fluid part is stable, which is the key of the two-way fluid-solid coupling. Because no real solid material is presented in the IVM, the time marching step is not restricted to the smallest effective grid size. Also, because the fictitious force is implicitly added to the correction step, the resulting velocity is accurate and fully coupled with the resulting pressure field. We validated the IVM by simulating a floating box moving up and down on the free-surface. We presented the time-history obstacle trajectory and compared it with the experimental data. Very accurate result can be seen in terms of the oscillating amplitude and the period (Fig. 1). We also presented the free-surface comparison with the high-speed snapshots. At the end, the IVM was used to study the rock-slide generated tsunamis (Liu et al., 2005). Good validations on the slide trajectory and the free-surface movement will be presented in the full paper. From the simulation results (Fig. 2), we observed that the rockslide generated waves are manly caused by the rebounding waves from two sides of the sliding rock after the water is dragging down by the solid downward motion. We also found that the turbulence has minor effect to the main flow field. The rock size, rock density, and the steepness of the slope were analyzed to understand their effects to the maximum runup height. The detailed algorithm of IVM, the validation, the simulation and analysis of rockslide tsunami will be presented in the full paper. Figure 1. Time-history trajectory of obstacle for the floating obstacle simulation. Figure 2. Snapshots of the free-surface elevation with streamlines for the rockslide tsunami simulation.

Spin Entanglement Witness for Quantum Gravity.

PubMed

Bose, Sougato; Mazumdar, Anupam; Morley, Gavin W; Ulbricht, Hendrik; Toroš, Marko; Paternostro, Mauro; Geraci, Andrew A; Barker, Peter F; Kim, M S; Milburn, Gerard

2017-12-15

Understanding gravity in the framework of quantum mechanics is one of the great challenges in modern physics. However, the lack of empirical evidence has lead to a debate on whether gravity is a quantum entity. Despite varied proposed probes for quantum gravity, it is fair to say that there are no feasible ideas yet to test its quantum coherent behavior directly in a laboratory experiment. Here, we introduce an idea for such a test based on the principle that two objects cannot be entangled without a quantum mediator. We show that despite the weakness of gravity, the phase evolution induced by the gravitational interaction of two micron size test masses in adjacent matter-wave interferometers can detectably entangle them even when they are placed far apart enough to keep Casimir-Polder forces at bay. We provide a prescription for witnessing this entanglement, which certifies gravity as a quantum coherent mediator, through simple spin correlation measurements.

Neural-network quantum state tomography

NASA Astrophysics Data System (ADS)

Torlai, Giacomo; Mazzola, Guglielmo; Carrasquilla, Juan; Troyer, Matthias; Melko, Roger; Carleo, Giuseppe

2018-05-01

The experimental realization of increasingly complex synthetic quantum systems calls for the development of general theoretical methods to validate and fully exploit quantum resources. Quantum state tomography (QST) aims to reconstruct the full quantum state from simple measurements, and therefore provides a key tool to obtain reliable analytics1-3. However, exact brute-force approaches to QST place a high demand on computational resources, making them unfeasible for anything except small systems4,5. Here we show how machine learning techniques can be used to perform QST of highly entangled states with more than a hundred qubits, to a high degree of accuracy. We demonstrate that machine learning allows one to reconstruct traditionally challenging many-body quantities—such as the entanglement entropy—from simple, experimentally accessible measurements. This approach can benefit existing and future generations of devices ranging from quantum computers to ultracold-atom quantum simulators6-8.

Spin Entanglement Witness for Quantum Gravity

NASA Astrophysics Data System (ADS)

Bose, Sougato; Mazumdar, Anupam; Morley, Gavin W.; Ulbricht, Hendrik; Toroš, Marko; Paternostro, Mauro; Geraci, Andrew A.; Barker, Peter F.; Kim, M. S.; Milburn, Gerard

2017-12-01

Understanding gravity in the framework of quantum mechanics is one of the great challenges in modern physics. However, the lack of empirical evidence has lead to a debate on whether gravity is a quantum entity. Despite varied proposed probes for quantum gravity, it is fair to say that there are no feasible ideas yet to test its quantum coherent behavior directly in a laboratory experiment. Here, we introduce an idea for such a test based on the principle that two objects cannot be entangled without a quantum mediator. We show that despite the weakness of gravity, the phase evolution induced by the gravitational interaction of two micron size test masses in adjacent matter-wave interferometers can detectably entangle them even when they are placed far apart enough to keep Casimir-Polder forces at bay. We provide a prescription for witnessing this entanglement, which certifies gravity as a quantum coherent mediator, through simple spin correlation measurements.

AC-dielectrophoretic force assisted fabrication of conducting quantum dot aggregates in the electrical breakdown-induced CNT nanogap

NASA Astrophysics Data System (ADS)

Shim, Hyung Cheoul; Choi, Hyekyoung; Jeong, Sohee

2018-03-01

In this paper, we fabricated quantum dot (QD) aggregates at desired locations using dielectrophoretic (DEP) forces induced in the carbon nanotube (CNT) nanogap created by Joule heating-induced electrical breakdown. Nanogaps with a size of at least 20-30 nm can be effectively fabricated in the ambient condition, and fabrication yield can be monitored through in-situ electrical signal without post morphological analysis. The geometry of CNT electrodes with high aspect ratio as well as the gap size of the electrodes to a few tens of nanometers scale enabled the derivation of sufficiently high DEP forces that facilitate the trapping of QD in the CNT nanogap. Above all, we were able to fabricate a conducting crack-free QD aggregates by exchanging the ligands on the surface of the QDs in the presence of a DEP force and this approach showed the possibility of being applied as a QD based optoelectronic devices.

Black Holes and the Information Paradox

NASA Astrophysics Data System (ADS)

't Hooft, Gerard

In electromagnetism, like charges repel, opposite charges attract. A remarkable feature of the gravitational force is that like masses attract. This gives rise to an instability: the more mass you have, the stronger the attractive force, until an inevitable implosion follows, leading to a "black hole". It is in the black hole where an apparent conflict between Einstein's General Relativity and the laws of Quantum Mechanics becomes manifest. Most physicists now agree that a black hole should be described by a Schrödinger equation, with a Hermitean Hamiltonian, but this requires a modification of general relativity. Both General Relativity and Quantum mechanics are shaking on their foundations.

Casimir effect in presence of spontaneous Lorentz symmetry breaking

NASA Astrophysics Data System (ADS)

Escobar, C. A.

2018-01-01

The Casimir effect is one of the most remarkable consequences of the nonzero vacuum energy predicted by quantum field theory. In this contribution we study the Lorentz-violation effects of the minimal standard-model extension on the Casimir force between two parallel conducting plates in the vacuum. Using a perturbative method, we compute the relevant Green’s function which satisfies given boundary conditions. The standard point-splitting technique allow us to express the vacuum expectation value of the stress-energy tensor in terms of this Green’s function. Finally, we study the Casimir energy and the Casimir force paying particular attention to the quantum effects as approaching the plates.

Anti-gravity: The key to 21st century physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noyes, H.P.

1993-01-01

The masses coupling constants and cosmological parameters obtained using our discrete and combinatorial physics based on discrimination between bit-strings indicate that we can achieve the unification of quantum mechanics with relativity which had become the goal of twentieth century physics. To broaden our case we show that limitations on measurement of the position and velocity of an individual massive particle observed in a colliding beam scattering experiment imply real, rational commutation relations between position and velocity. Prior to this limit being pushed down to quantum effects, the lower bound is set by the available technology, but is otherwise scale invariant.more » Replacing force by force per unit mass and force per unit charge allows us to take over the Feynman-Dyson proof of the Maxwell Equations and extend it to weak gravity. The crossing symmetry of the individual scattering processes when one or more particles are replaced by anti-particles predicts both Coulomb attraction (for charged particles) and a Newtonian repulsion between any particle and its anti-particle. Previous quantum results remain intact, and predict the expected relativistic fine structure and spin dependencies. Experimental confirmation of this anti-gravity prediction would inaugurate the physics of the twenty-first century.« less

Anti-gravity: The key to 21st century physics

NASA Astrophysics Data System (ADS)

Noyes, H. P.

1993-01-01

The masses coupling constants and cosmological parameters obtained using our discrete and combinatorial physics based on discrimination between bit-strings indicate that we can achieve the unification of quantum mechanics with relativity which had become the goal of twentieth century physics. To broaden our case we show that limitations on measurement of the position and velocity of an individual massive particle observed in a colliding beam scattering experiment imply real, rational commutation relations between position and velocity. Prior to this limit being pushed down to quantum effects, the lower bound is set by the available technology, but is otherwise scale invariant. Replacing force by force per unit mass and force per unit charge allows us to take over the Feynman-Dyson proof of the Maxwell Equations and extend it to weak gravity. The crossing symmetry of the individual scattering processes when one or more particles are replaced by anti-particles predicts both Coulomb attraction (for charged particles) and a Newtonian repulsion between any particle and its anti-particle. Previous quantum results remain intact, and predict the expected relativistic fine structure and spin dependencies. Experimental confirmation of this anti-gravity prediction would inaugurate the physics of the twenty-first century.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

PubMed

Antipov, Sergey V; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2017-11-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research "Molecular Ultrafast Science and Technology," are presented: These include Bohmian dynamics description of the collision of H with H 2 , local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

PubMed Central

Antipov, Sergey V.; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2018-01-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase. PMID:29376107

Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations

PubMed Central

Yu, Zhe; Ma, Yu-chi; Ai, Jing; Chen, Dan-qi; Zhao, Dong-mei; Wang, Xin; Chen, Yue-lei; Geng, Mei-yu; Xiong, Bing; Cheng, Mao-sheng; Shen, Jing-kang

2013-01-01

Aim: To decipher the molecular interactions between c-Met and its type I inhibitors and to facilitate the design of novel c-Met inhibitors. Methods: Based on the prototype model inhibitor 1, four ligands with subtle differences in the fused aromatic rings were synthesized. Quantum chemistry was employed to calculate the binding free energy for each ligand. Symmetry-adapted perturbation theory (SAPT) was used to decompose the binding energy into several fundamental forces to elucidate the determinant factors. Results: Binding free energies calculated from quantum chemistry were correlated well with experimental data. SAPT calculations showed that the predominant driving force for binding was derived from a sandwich π–π interaction with Tyr-1230. Arg-1208 was the differentiating factor, interacting with the 6-position of the fused aromatic ring system through the backbone carbonyl with a force pattern similar to hydrogen bonding. Therefore, a hydrogen atom must be attached at the 6-position, and changing the carbon atom to nitrogen caused unfavorable electrostatic interactions. Conclusion: The theoretical studies have elucidated the determinant factors involved in the binding of type I inhibitors to c-Met. PMID:24056705

Accuracy of buffered-force QM/MM simulations of silica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peguiron, Anke; Moras, Gianpietro; Colombi Ciacchi, Lucio

2015-02-14

We report comparisons between energy-based quantum mechanics/molecular mechanics (QM/MM) and buffered force-based QM/MM simulations in silica. Local quantities—such as density of states, charges, forces, and geometries—calculated with both QM/MM approaches are compared to the results of full QM simulations. We find the length scale over which forces computed using a finite QM region converge to reference values obtained in full quantum-mechanical calculations is ∼10 Å rather than the ∼5 Å previously reported for covalent materials such as silicon. Electrostatic embedding of the QM region in the surrounding classical point charges gives only a minor contribution to the force convergence. Whilemore » the energy-based approach provides accurate results in geometry optimizations of point defects, we find that the removal of large force errors at the QM/MM boundary provided by the buffered force-based scheme is necessary for accurate constrained geometry optimizations where Si–O bonds are elongated and for finite-temperature molecular dynamics simulations of crack propagation. Moreover, the buffered approach allows for more flexibility, since special-purpose QM/MM coupling terms that link QM and MM atoms are not required and the region that is treated at the QM level can be adaptively redefined during the course of a dynamical simulation.« less

Representing the thermal state in time-dependent density functional theory

DOE PAGES

Modine, N. A.; Hatcher, R. M.

2015-05-28

Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymore » a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.« less

Transforming Lessons with Technology

ERIC Educational Resources Information Center

Currie, Brad

2016-01-01

Using a fictitious learning environment, the author demonstrates a variety of technological tools that teachers can infuse into their classrooms. Come away with some innovative, practical methods to help students show what they know about the topic at hand.

Quantum correlations from a room-temperature optomechanical cavity

NASA Astrophysics Data System (ADS)

Purdy, T. P.; Grutter, K. E.; Srinivasan, K.; Taylor, J. M.

2017-06-01

The act of position measurement alters the motion of an object being measured. This quantum measurement backaction is typically much smaller than the thermal motion of a room-temperature object and thus difficult to observe. By shining laser light through a nanomechanical beam, we measure the beam’s thermally driven vibrations and perturb its motion with optical force fluctuations at a level dictated by the Heisenberg measurement-disturbance uncertainty relation. We demonstrate a cross-correlation technique to distinguish optically driven motion from thermally driven motion, observing this quantum backaction signature up to room temperature. We use the scale of the quantum correlations, which is determined by fundamental constants, to gauge the size of thermal motion, demonstrating a path toward absolute thermometry with quantum mechanically calibrated ticks.

Quantum liquid droplets in a mixture of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Cabrera, C. R.; Tanzi, L.; Sanz, J.; Naylor, B.; Thomas, P.; Cheiney, P.; Tarruell, L.

2018-01-01

Quantum droplets are small clusters of atoms self-bound by the balance of attractive and repulsive forces. Here, we report on the observation of droplets solely stabilized by contact interactions in a mixture of two Bose-Einstein condensates. We demonstrate that they are several orders of magnitude more dilute than liquid helium by directly measuring their size and density via in situ imaging. We show that the droplets are stablized against collapse by quantum fluctuations and that they require a minimum atom number to be stable. Below that number, quantum pressure drives a liquid-to-gas transition that we map out as a function of interaction strength. These ultradilute isotropic liquids remain weakly interacting and constitute an ideal platform to benchmark quantum many-body theories.

The Stark Effect in Linear Potentials

ERIC Educational Resources Information Center

Robinett, R. W.

2010-01-01

We examine the Stark effect (the second-order shifts in the energy spectrum due to an external constant force) for two one-dimensional model quantum mechanical systems described by linear potentials, the so-called quantum bouncer (defined by V(z) = Fz for z greater than 0 and V(z) = [infinity] for z less than 0) and the symmetric linear potential…

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.

Quantum particles in general spacetimes: A tangent bundle formalism

NASA Astrophysics Data System (ADS)

Wohlfarth, Mattias N. R.

2018-06-01

Using tangent bundle geometry we construct an equivalent reformulation of classical field theory on flat spacetimes which simultaneously encodes the perspectives of multiple observers. Its generalization to curved spacetimes realizes a new type of nonminimal coupling of the fields and is shown to admit a canonical quantization procedure. For the resulting quantum theory we demonstrate the emergence of a particle interpretation, fully consistent with general relativistic geometry. The path dependency of parallel transport forces each observer to carry their own quantum state; we find that the communication of the corresponding quantum information may generate extra particles on curved spacetimes. A speculative link between quantum information and spacetime curvature is discussed which might lead to novel explanations for quantum decoherence and vanishing interference in double-slit or interaction-free measurement scenarios, in the mere presence of additional observers.

Josephson Circuits as Vector Quantum Spins

NASA Astrophysics Data System (ADS)

Samach, Gabriel; Kerman, Andrew J.

While superconducting circuits based on Josephson junction technology can be engineered to represent spins in the quantum transverse-field Ising model, no circuit architecture to date has succeeded in emulating the vector quantum spin models of interest for next-generation quantum annealers and quantum simulators. Here, we present novel Josephson circuits which may provide these capabilities. We discuss our rigorous quantum-mechanical simulations of these circuits, as well as the larger architectures they may enable. This research was funded by the Office of the Director of National Intelligence (ODNI) and the Intelligence Advanced Research Projects Activity (IARPA) 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.

Non-uniform breaking of molecular bonds, peripheral morphology and releasable adhesion by elastic anisotropy in bio-adhesive contacts

PubMed Central

Liu, Yan; Gao, Yanfei

2015-01-01

Biological adhesive contacts are usually of hierarchical structures, such as the clustering of hundreds of sub-micrometre spatulae on keratinous hairs of gecko feet, or the clustering of molecular bonds into focal contacts in cell adhesion. When separating these interfaces, releasable adhesion can be accomplished by asymmetric alignment of the lowest scale discrete bonds (such as the inclined spatula that leads to different peeling force when loading in different directions) or by elastic anisotropy. However, only two-dimensional contact has been analysed for the latter method (Chen & Gao 2007 J. Mech. Phys. Solids 55, 1001–1015 (doi:10.1016/j.jmps.2006.10.008)). Important questions such as the three-dimensional contact morphology, the maximum to minimum pull-off force ratio and the tunability of releasable adhesion cannot be answered. In this work, we developed a three-dimensional cohesive interface model with fictitious viscosity that is capable of simulating the de-adhesion instability and the peripheral morphology before and after the onset of instability. The two-dimensional prediction is found to significantly overestimate the maximum to minimum pull-off force ratio. Based on an interface fracture mechanics analysis, we conclude that (i) the maximum and minimum pull-off forces correspond to the largest and smallest contact stiffness, i.e. ‘stiff-adhere and compliant-release’, (ii) the fracture toughness is sensitive to the crack morphology and the initial contact shape can be designed to attain a significantly higher maximum-to-minimum pull-off force ratio than a circular contact, and (iii) since the adhesion is accomplished by clustering of discrete bonds or called bridged crack in terms of fracture mechanics terminology, the above conclusions can only be achieved when the bridging zone is significantly smaller than the contact size. This adhesion-fracture analogy study leads to mechanistic predictions that can be readily used to design biomimetics and releasable adhesives. PMID:25392403

On the aerodynamic forces of flapping finite-wings in forward flight: a numerical study

NASA Astrophysics Data System (ADS)

Gonzalo, Alejandro; Uhlmann, Markus; Garcia-Villalba, Manuel; Flores, Oscar

2017-11-01

We study the flow around two flapping wings in forward flight at a low Reynolds number, Re = 500 , with 3D direct numerical simulations. The flow solver used is TUCAN, an in-house code which solves the Navier-Stokes equations for incompressible flow using an immersed boundary method to model the presence of the wings. The wings are rectangular with a NACA0012 airfoil of chord c as a cross-section. They are located side by side at a distance 0.5 c between their inboard tips. The wings flap with respect to an axis parallel to the streamwise velocity, without pitching. The angle of rotation is defined using a sinusoidal function with a reduced frequency k = 1 and an amplitude such that the maximum height of the outboard tips is c in all cases. We perform several simulations varying the aspect ratio of the wings (AR = 2 and 4) and the distance between the inboard tip of the wings and the axis of rotation (R = 0 , 2 and ∞), the latter case corresponding to wings in heaving motion. In this way we can study the variation of the fictitious forces on the wings and the induced spanwise flows, and their relation to the vortical structures on the wing (i.e. leading edge vortex, trailing edge votex, tip vortices) and the resulting aerodynamic forces. This work was funded by project TRA2013-41103-P (Mineco/Feder UE). The simulations were partially performed at the Steinbuch Centre for Computing, Karlsruhe, whose support is thankfully acknowledged.

Thermal Quantum Correlations in Photosynthetic Light-Harvesting Complexes

NASA Astrophysics Data System (ADS)

Mahdian, M.; Kouhestani, H.

2015-08-01

Photosynthesis is one of the ancient biological processes, playing crucial role converting solar energy to cellular usable currency. Environmental factors and external perturbations has forced nature to choose systems with the highest efficiency and performance. Recent theoretical and experimental studies have proved the presence of quantum properties in biological systems. Energy transfer systems like Fenna-Matthews-Olson (FMO) complex shows quantum entanglement between sites of Bacteriophylla molecules in protein environment and presence of decoherence. Complex biological systems implement more truthful mechanisms beside chemical-quantum correlations to assure system's efficiency. In this study we investigate thermal quantum correlations in FMO protein of the photosynthetic apparatus of green sulfur bacteria by quantum discord measure. The results confirmed existence of remarkable quantum correlations of of BChla pigments in room temperature. This results approve involvement of quantum correlation mechanisms for information storage and retention in living organisms that could be useful for further evolutionary studies. Inspired idea of this study is potentially interesting to practice by the same procedure in genetic data transfer mechanisms.

Force law in material media, hidden momentum and quantum phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kholmetskii, Alexander L., E-mail: alkholmetskii@gmail.com; Missevitch, Oleg V.; Yarman, T.

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 ofmore » 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.« less

Identity Verification Systems as a Critical Infrastructure

DTIC Science & Technology

2012-03-01

COVERED Master’s Thesis 4 . TITLE AND SUBTITLE Identity Verification Systems as a Critical Infrastructure 5. FUNDING NUMBERS 6. AUTHOR(S...43 3. Cybercrime .........................................................................................45 4 ...24 Figure 3. Uses of Fictitious or Stolen Identity ................................................................30 Figure 4

Trojans in habitable zones.

PubMed

Schwarz, Richard; Pilat-Lohinger, Elke; Dvorak, Rudolf; Erdi, Balint; Sándor, Zsolt

2005-10-01

With the aid of numerical experiments we examined the dynamical stability of fictitious terrestrial planets in 1:1 mean motion resonance with Jovian-like planets of extrasolar planetary systems. In our stability study of the so-called "Trojan" planets in the habitable zone, we used the restricted three-body problem with different mass ratios of the primary bodies. The application of the three-body problem showed that even massive Trojan planets can be stable in the 1:1 mean motion resonance. From the 117 extrasolar planetary systems only 11 systems were found with one giant planet in the habitable zone. Out of this sample set we chose four planetary systems--HD17051, HD27442, HD28185, and HD108874--for further investigation. To study the orbital behavior of the stable zone in the different systems, we used direct numerical computations (Lie Integration Method) that allowed us to determine the escape times and the maximum eccentricity of the fictitious "Trojan planets."

Exercise promotes positive impression formation towards both men and women.

PubMed

Kanarek, Robin B; Mathes, Wendy Foulds; D'Anci, Kristen E

2012-06-01

Exercise is endorsed for its physiological and psychological benefits, and has been proposed to have positive effects on impression formation. To test this proposal, 62 female and 44 male college students read one of three brief descriptions of either a fictitious male or female "target" student. The descriptions varied only in exercise level: no exercise; moderate exercise and intensive exercise. Participants then rated the fictitious student on 38 personality traits. Ratings of characteristics that are associated with exercise (e.g. athletic; energetic) increased, while ratings associated with the lack of exercise (e.g. lazy; weak) decreased as a function of the reported level of exercise. Exercise level also positively influenced ratings of characteristics not related to exercise. These data show that even minimal information about exercise is an important component of first impressions in both men and women. Copyright © 2012 Elsevier Ltd. All rights reserved.

Pumping of magnons in a Dzyaloshinskii-Moriya ferromagnet

NASA Astrophysics Data System (ADS)

Kovalev, Alexey A.; Zyuzin, Vladimir A.; Li, Bo

2017-04-01

We formulate a microscopic linear response theory of magnon pumping applicable to multiple-magnonic-band uniform ferromagnets with Dzyaloshinskii-Moriya interactions. From the linear response theory, we identify the extrinsic and intrinsic contributions where the latter is expressed via the Berry curvature of magnonic bands. We observe that in the presence of a time-dependent magnetization Dzyaloshinskii-Moriya interactions can act as fictitious electric fields acting on magnons. We study various current responses to this fictitious field and analyze the role of Berry curvature. In particular, we obtain an analog of the Hall-like response in systems with nontrivial Berry curvature of magnon bands. After identifying the magnon-mediated contribution to the equilibrium Dzyaloshinskii-Moriya interaction, we also establish the Onsager reciprocity between the magnon mediated thermal torques and heat pumping. We apply our theory to the magnonic heat pumping and torque responses in honeycomb and kagome lattice ferromagnets.

A combined finite element-boundary element formulation for solution of axially symmetric bodies

NASA Technical Reports Server (NTRS)

Collins, Jeffrey D.; Volakis, John L.

1991-01-01

A new method is presented for the computation of electromagnetic scattering from axially symmetric bodies. To allow the simulation of inhomogeneous cross sections, the method combines the finite element and boundary element techniques. Interior to a fictitious surface enclosing the scattering body, the finite element method is used which results in a sparce submatrix, whereas along the enclosure the Stratton-Chu integral equation is enforced. By choosing the fictitious enclosure to be a right circular cylinder, most of the resulting boundary integrals are convolutional and may therefore be evaluated via the FFT with which the system is iteratively solved. In view of the sparce matrix associated with the interior fields, this reduces the storage requirement of the entire system to O(N) making the method attractive for large scale computations. The details of the corresponding formulation and its numerical implementation are described.

Time evolution of a pair of distinguishable interacting spins subjected to controllable and noisy magnetic fields

NASA Astrophysics Data System (ADS)

Grimaudo, R.; Belousov, Yu.; Nakazato, H.; Messina, A.

2018-05-01

The quantum dynamics of a Jˆ2 =(jˆ1 +jˆ2) 2-conserving Hamiltonian model describing two coupled spins jˆ1 and jˆ2 under controllable and fluctuating time-dependent magnetic fields is investigated. Each eigenspace of Jˆ2 is dynamically invariant and the Hamiltonian of the total system restricted to any one of such (j1 +j2) - |j1 -j2 | + 1 eigenspaces, possesses the SU(2) structure of the Hamiltonian of a single fictitious spin acted upon by the total magnetic field. We show that such a reducibility holds regardless of the time dependence of the externally applied field as well as of the statistical properties of the noise, here represented as a classical fluctuating magnetic field. The time evolution of the joint transition probabilities of the two spins jˆ1 and jˆ2 between two prefixed factorized states is examined, bringing to light peculiar dynamical properties of the system under scrutiny. When the noise-induced non-unitary dynamics of the two coupled spins is properly taken into account, analytical expressions for the joint Landau-Zener transition probabilities are reported. The possibility of extending the applicability of our results to other time-dependent spin models is pointed out.

144th Fighter Wing

Science.gov Websites

, the wing provides agile combat support, and intelligence, surveillance and reconnaissance to combatant the U.S. Air Force AF Week in Photos Senior leaders meet with industry to discuss utilizing artificial intelligence and quantum science throughout the Air Force AF announces 2018 Blacks in Government Meritorious

An analytical approach to the external force-free motion of pendulums on surfaces of constant curvature

NASA Astrophysics Data System (ADS)

Rubio, Rafael M.; Salamanca, Juan J.

2018-07-01

The dynamics of external force free motion of pendulums on surfaces of constant Gaussian curvature is addressed when the pivot moves along a geodesic obtaining the Lagrangian of the system. As an application it is possible the study of elastic and quantum pendulums.

Comparison of different force fields for the study of disaccharides

USDA-ARS?s Scientific Manuscript database

Eighteen empirical force fields and the semi-empirical quantum method PM3CARB-1 were compared for studying ß-cellobiose, a-maltose, and a-galabiose [a-D-Galp-(1'4)-a-D-Galp]. For each disaccharide, the energies of 54 conformers with differing hydroxymethyl, hydroxyl and glycosidic linkage orientatio...

Lattice of quantum predictions

NASA Astrophysics Data System (ADS)

Drieschner, Michael

1993-10-01

What is the structure of reality? Physics is supposed to answer this question, but a purely empiristic view is not sufficient to explain its ability to do so. Quantum mechanics has forced us to think more deeply about what a physical theory is. There are preconditions every physical theory must fulfill. It has to contain, e.g., rules for empirically testable predictions. Those preconditions give physics a structure that is “a priori” in the Kantian sense. An example is given how the lattice structure of quantum mechanics can be understood along these lines.

Engineered long-range interactions on a 2D array of trapped ions

NASA Astrophysics Data System (ADS)

Britton, Joseph W.; Sawyer, Brian C.; Bollinger, John J.; Freericks, James K.

2014-03-01

Ising interactions are one paradigm used to model quantum magnetism in condensed matter systems. At NIST Boulder we confine and Doppler laser cool hundreds of 9Be+ ions in a Penning trap. The valence electron of each ion behaves as an ideal spin-1/2 particle and, in the limit of weak radial confinement relative to axial confinement, the ions naturally form a two-dimensional triangular lattice. A variable-range anti-ferromagnetic Ising interaction is engineered with a spin-dependent optical dipole force (ODF) through spin-dependent excitation of collective modes of ion motion. We have also exploited this spin-dependent force to perform spectroscopy and thermometry of the normal modes of the trapped ion crystal. The high spin-count and long-range spin-spin couplings achievable in the NIST Penning trap brings within reach simulation of computationally intractable problems in quantum magnetism. Examples include modeling quantum magnetic phase transitions and propagation of spin correlations resulting from a quantum quench. The Penning system may also be amenable to observation of spin-liquid behavior thought to arise in systems where the underlying lattice structure can frustrate long-range ordering. Supported by DARPA OLE and NIST.

Quantum dots grown in the InSb/GaSb system by liquid-phase epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parkhomenko, Ya. A.; Dement’ev, P. A.; Moiseev, K. D., E-mail: mkd@iropt2.ioffe.rssi.ru

2016-07-15

The first results of the liquid-phase epitaxial growth of quantum dots in the InSb/GaSb system and atomic-force microscopy data on the structural characteristics of the quantum dots are reported. It is shown that the surface density, shape, and size of nanoislands depend on the deposition temperature and the chemical properties of the matrix surface. Arrays of InSb quantum dots on GaSb (001) substrates are produced in the temperature range T = 450–465°C. The average dimensions of the quantum dots correspond to a height of h = 3 nm and a base dimension of D = 30 nm; the surface densitymore » is 3 × 10{sup 9} cm{sup –2}.« less

State dragging using the quantum Zeno effect

NASA Astrophysics Data System (ADS)

Hacohen-Gourgy, Shay; Martin, Leigh; GarcíA-Pintos, Luis Pedro; Dressel, Justin; Siddiqi, Irfan

The quantum Zeno effect is the suppression of Hamiltonian evolution by continuous measurement. It arises as a consequence of the quantum back-action pushing the state towards an eigenstate of the measurement operator. Rotating the operator at a rate much slower than the measurement rate will effectively drag the state with it. We use our recently developed scheme, which enables dynamic control of the measurement operator, to demonstrate this dragging effect on a superconducting transmon qubit. Since the system is continuously measured, the deterministic trajectory can be monitored, and quantum jumps can be detected in real-time. Furthermore, we perform this with two observables that are set to be either commuting or non-commuting, demonstrating new quantum dynamics. This work was supported by the Army Research Office and the Air Force Research Laboratory.

Using imagination to understand the neural basis of episodic memory

PubMed Central

Hassabis, Demis; Kumaran, Dharshan; Maguire, Eleanor A.

2008-01-01

Functional MRI (fMRI) studies investigating the neural basis of episodic memory recall, and the related task of thinking about plausible personal future events, have revealed a consistent network of associated brain regions. Surprisingly little, however, is understood about the contributions individual brain areas make to the overall recollective experience. In order to examine this, we employed a novel fMRI paradigm where subjects had to imagine fictitious experiences. In contrast to future thinking, this results in experiences that are not explicitly temporal in nature or as reliant on self-processing. By using previously imagined fictitious experiences as a comparison for episodic memories, we identified the neural basis of a key process engaged in common, namely scene construction, involving the generation, maintenance and visualisation of complex spatial contexts. This was associated with activations in a distributed network, including hippocampus, parahippocampal gyrus, and retrosplenial cortex. Importantly, we disambiguated these common effects from episodic memory-specific responses in anterior medial prefrontal cortex, posterior cingulate cortex and precuneus. These latter regions may support self-schema and familiarity processes, and contribute to the brain's ability to distinguish real from imaginary memories. We conclude that scene construction constitutes a common process underlying episodic memory and imagination of fictitious experiences, and suggest it may partially account for the similar brain networks implicated in navigation, episodic future thinking, and the default mode. We suggest that further brain regions are co-opted into this core network in a task-specific manner to support functions such as episodic memory that may have additional requirements. PMID:18160644

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.

Using imagination to understand the neural basis of episodic memory.

PubMed

Hassabis, Demis; Kumaran, Dharshan; Maguire, Eleanor A

2007-12-26

Functional MRI (fMRI) studies investigating the neural basis of episodic memory recall, and the related task of thinking about plausible personal future events, have revealed a consistent network of associated brain regions. Surprisingly little, however, is understood about the contributions individual brain areas make to the overall recollective experience. To examine this, we used a novel fMRI paradigm in which subjects had to imagine fictitious experiences. In contrast to future thinking, this results in experiences that are not explicitly temporal in nature or as reliant on self-processing. By using previously imagined fictitious experiences as a comparison for episodic memories, we identified the neural basis of a key process engaged in common, namely scene construction, involving the generation, maintenance and visualization of complex spatial contexts. This was associated with activations in a distributed network, including hippocampus, parahippocampal gyrus, and retrosplenial cortex. Importantly, we disambiguated these common effects from episodic memory-specific responses in anterior medial prefrontal cortex, posterior cingulate cortex and precuneus. These latter regions may support self-schema and familiarity processes, and contribute to the brain's ability to distinguish real from imaginary memories. We conclude that scene construction constitutes a common process underlying episodic memory and imagination of fictitious experiences, and suggest it may partially account for the similar brain networks implicated in navigation, episodic future thinking, and the default mode. We suggest that additional brain regions are co-opted into this core network in a task-specific manner to support functions such as episodic memory that may have additional requirements.

Stimulus appraisal modulates cardiac reactivity to briefly presented mutilation pictures.

PubMed

Mocaiber, Izabela; Perakakis, Pandelis; Pereira, Mirtes Garcia; Pinheiro, Walter Machado; Volchan, Eliane; de Oliveira, Letícia; Vila, Jaime

2011-09-01

Emotional reactions to threatening situations can be either advantageous for human adaptation or unfavorable for physical and mental health if sustained over prolonged periods of time. These contrasting effects mostly depend on the individual's capacity for emotion regulation. It has been shown, for example, that changing appraisal can alter the course of emotional processing. In the present study, the influence of stimulus appraisal over cardiac reactivity to briefly presented (200ms) mutilation pictures was tested in the context of an affective classification task. Heart rate and reaction time of twenty-four undergraduate students were monitored during the presentation of pictures (neutral or mutilated bodies) in successive blocks. In one condition (real), participants were told that the pictures depicted real events. In the other condition (fictitious), they were told that the pictures were taken from movie scenes. As expected, the results showed a more pronounced bradycardia to mutilation pictures, in comparison to neural pictures, in the real context. In the fictitious context, a significant attenuation of the emotional modulation (defensive bradycardia) was observed. However, this attenuation seemed to be transient because it was only observed in the first presentation block of the fictitious context. Reaction time to classify mutilation pictures, compared to neutral pictures, was slower in both contexts, reflecting the privileged processing of emotionally laden material. The present findings show that even briefly presented mutilation pictures elicit a differential cardiac reactivity and modulate behavioral performance. Importantly, changing stimulus appraisal attenuates the emotional modulation of cardiac reactivity (defensive bradycardia). Copyright © 2011 Elsevier B.V. All rights reserved.

The Big Bang, Superstring Theory and the origin of life on the Earth.

PubMed

Trevors, J T

2006-03-01

This article examines the origin of life on Earth and its connection to the Superstring Theory, that attempts to explain all phenomena in the universe (Theory of Everything) and unify the four known forces and relativity and quantum theory. The four forces of gravity, electro-magnetism, strong and weak nuclear were all present and necessary for the origin of life on the Earth. It was the separation of the unified force into four singular forces that allowed the origin of life.

Ga metal nanoparticle-GaAs quantum molecule complexes for Terahertz generation.

PubMed

Bietti, Sergio; Basso Basset, Francesco; Scarpellini, David; Fedorov, Alexey; Ballabio, Andrea; Esposito, Luca; Elborg, Martin; Kuroda, Takashi; Nemcsics, Akos; Toth, Lajos; Manzoni, Cristian; Vozzi, Caterina; Sanguinetti, Stefano

2018-06-18

A hybrid metal-semiconductor nanosystem for the generation of THz radiation, based on the fabrication of GaAs quantum molecules-Ga metal nanoparticles complexes through a self assembly approach, is proposed. The role of the growth parameters, the substrate temperature, the Ga and As flux during the quantum dot molecule fabrication and the metal nanoparticle alignment is discussed. The tuning of the relative positioning of quantum dot molecules and metal nanoparticles is obtained through the careful control of Ga droplet nucleation sites via Ga surface diffusion. The electronic structure of a typical quantum dot molecule was evaluated on the base of the morphological characterizations performed by Atomic Force Microscopy and cross sectional Scanning Electron Microscopy, and the predicted results confirmed by micro-photoluminescence experiments, showing that the Ga metal nanoparticle-GaAs quantum molecule complexes are suitable for terahertz generation from intraband transition. . © 2018 IOP Publishing Ltd.

Fritz London and the scale of quantum mechanisms

NASA Astrophysics Data System (ADS)

Monaldi, Daniela

2017-11-01

Fritz London's seminal idea of ;quantum mechanisms of macroscopic scale;, first articulated in 1946, was the unanticipated result of two decades of research, during which London pursued quantum-mechanical explanations of various kinds of systems of particles at different scales. He started at the microphysical scale with the hydrogen molecule, generalized his approach to chemical bonds and intermolecular forces, then turned to macrophysical systems like superconductors and superfluid helium. Along this path, he formulated a set of concepts-the quantum mechanism of exchange, the rigidity of the wave function, the role of quantum statistics in multi-particle systems, the possibility of order in momentum space-that eventually coalesced into a new conception of systems of equal particles. In particular, it was London's clarification of Bose-Einstein condensation that enabled him to formulate the notion of superfluids, and led him to the recognition that quantum mechanics was not, as it was commonly assumed, relevant exclusively as a micromechanics.

Growth and optical characteristics of InAs quantum dot structures with tunnel injection quantum wells for 1.55 μ m high-speed lasers

NASA Astrophysics Data System (ADS)

Bauer, Sven; Sichkovskyi, Vitalii; Reithmaier, Johann Peter

2018-06-01

InP based lattice matched tunnel injection structures consisting of a InGaAs quantum well, InAlGaAs barrier and InAs quantum dots designed to emit at 1.55 μ m were grown by molecular beam epitaxy and investigated by photoluminescence spectroscopy and atomic force microscopy. The strong influence of quantum well and barrier thicknesses on the samples emission properties at low and room temperatures was investigated. The phenomenon of a decreased photoluminescence linewidth of tunnel injection structures compared to a reference InAs quantum dots sample could be explained by the selection of the emitting dots through the tunneling process. Morphological investigations have not revealed any effect of the injector well on the dot formation and their size distribution. The optimum TI structure design could be defined.

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

24 CFR 968.320 - HUD review and approval of comprehensive plan (including five-year action plan).

Code of Federal Regulations, 2012 CFR

2012-04-01

... modifications required to make the comprehensive plan approvable. The PHA must re-submit the comprehensive plan... writing containing any false, fictitious or fraudulent statement or entry, in any matter within the...

24 CFR 968.320 - HUD review and approval of comprehensive plan (including five-year action plan).

Code of Federal Regulations, 2011 CFR

2011-04-01

... modifications required to make the comprehensive plan approvable. The PHA must re-submit the comprehensive plan... writing containing any false, fictitious or fraudulent statement or entry, in any matter within the...

Bed Partner "Gas-Lighting" as a Cause of Fictitious Sleep-Talking.

PubMed

Bashford, James; Leschziner, Guy

2015-10-15

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. © 2015 American Academy of Sleep Medicine.

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.

PubMed

Comitani, Federico; Rossi, Kevin; Ceriotti, Michele; Sanz, M Eugenia; Molteni, Carla

2017-04-14

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecules. To efficiently explore such a landscape, this molecule was studied in the neutral and zwitterionic forms, in the gas phase and in water solution, by means of molecular dynamics and the enhanced sampling method metadynamics with classical force-fields. Multi-dimensional free energy landscapes were reduced to bi-dimensional maps through the non-linear dimensionality reduction algorithm sketch-map to identify the energetically stable conformers and their interconnection paths. Quantum chemical calculations were then performed on the minimum free energy structures. Our procedure returned the low energy conformations observed experimentally in the gas phase with rotational spectroscopy [M. E. Sanz et al., Phys. Chem. Chem. Phys. 12, 3573 (2010)]. Moreover, it provided information on higher energy conformers not accessible to experiments and on the conformers in water. The comparison between different force-fields and quantum chemical data highlighted the importance of the underlying potential energy surface to accurately capture energy rankings. The combination of force-field based metadynamics, sketch-map analysis, and quantum chemical calculations was able to produce an exhaustive conformational exploration in a range of significant free energies that complements the experimental data. Similar protocols can be applied to larger peptides with complex conformational landscapes and would greatly benefit from the next generation of accurate force-fields.

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

NASA Astrophysics Data System (ADS)

Comitani, Federico; Rossi, Kevin; Ceriotti, Michele; Sanz, M. Eugenia; Molteni, Carla

2017-04-01

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecules. To efficiently explore such a landscape, this molecule was studied in the neutral and zwitterionic forms, in the gas phase and in water solution, by means of molecular dynamics and the enhanced sampling method metadynamics with classical force-fields. Multi-dimensional free energy landscapes were reduced to bi-dimensional maps through the non-linear dimensionality reduction algorithm sketch-map to identify the energetically stable conformers and their interconnection paths. Quantum chemical calculations were then performed on the minimum free energy structures. Our procedure returned the low energy conformations observed experimentally in the gas phase with rotational spectroscopy [M. E. Sanz et al., Phys. Chem. Chem. Phys. 12, 3573 (2010)]. Moreover, it provided information on higher energy conformers not accessible to experiments and on the conformers in water. The comparison between different force-fields and quantum chemical data highlighted the importance of the underlying potential energy surface to accurately capture energy rankings. The combination of force-field based metadynamics, sketch-map analysis, and quantum chemical calculations was able to produce an exhaustive conformational exploration in a range of significant free energies that complements the experimental data. Similar protocols can be applied to larger peptides with complex conformational landscapes and would greatly benefit from the next generation of accurate force-fields.

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cipcigan, Flaviu S., E-mail: flaviu.cipcigan@ed.ac.uk; National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW; Sokhan, Vlad P.

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker inmore » the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator. • We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO-MD. • We highlight the successful construction of a new, transferable molecular model of water: QDO-water. - Graphical abstract:.« less

On the unification of nuclear-structure theory: A response to Bortignon and Broglia

NASA Astrophysics Data System (ADS)

Cook, Norman D.

2016-09-01

Nuclear-structure theory is unusual among the diverse fields of quantum physics. Although it provides a coherent description of all known isotopes on the basis of a quantum-mechanical understanding of nucleon states, nevertheless, in the absence of a fundamental theory of the nuclear force acting between nucleons, the prediction of all ground-state and excited-state nuclear binding energies is inherently semi-empirical. I suggest that progress can be made by returning to the foundational work of Eugene Wigner from 1937, where the mathematical symmetries of nucleon states were first defined. Those symmetries were later successfully exploited in the development of the independent-particle model ( IPM ˜ shell model , but the geometrical implications noted by Wigner were neglected. Here I review how the quantum-mechanical, but remarkably easy-to-understand geometrical interpretation of the IPM provides constraints on the parametrization of the nuclear force. The proposed "geometrical IPM" indicates a way forward toward the unification of nuclear-structure theory that Bortignon and Broglia have called for.

Photonic Landau levels on cones

NASA Astrophysics Data System (ADS)

Schine, Nathan; Ryou, Albert; Gromov, Andrey; Sommer, Ariel; Simon, Jonathan

2016-05-01

We present the first experimental realization of a bulk magnetic field for optical photons. By using a non-planar ring resonator, we induce an image rotation on each round trip through the resonator. This results in a Coriolis/Lorentz force and a centrifugal anticonfining force, the latter of which is cancelled by mirror curvature. Using a digital micromirror device to control both amplitude and phase, we inject arbitrary optical modes into our resonator. Spatial- and energy- resolved spectroscopy tracks photonic eigenstates as residual trapping is reduced, and we observe photonic Landau levels as the eigenstates become degenerate. We show that there is a conical geometry of the resulting manifold for photon dynamics and present a measurement of the local density of states that is consistent with Landau levels on a cone. While our work already demonstrates an integer quantum Hall material composed of photons, we have ensured compatibility with strong photon-photon interactions, which will allow quantum optical studies of entanglement and correlation in manybody systems including fractional quantum Hall fluids.

Unifying Physics

NASA Astrophysics Data System (ADS)

Goradia, Shantilal

2013-04-01

Century old GR fails to unify quantum physics, nuclear force or distinguish between the mass of living bodies from inert mass. Probabilistic gravity [1] explains strong coupling (nuclear force). The natural log of the age of the universe, 10E60 in Planck times, equaling 137 (1/Alpha) extends physics to deeper science, if we stand on the shoulders of giants like Feynman and Gamow. Implications of [1] are that it is not the earth, but M and S numbers of the particles of the earth are remotely interacting with corresponding numbers of the particles of the moon and the sun respectively, neglecting other heavenly bodies in this short draft. This new physics is likely to enable creative scientific minds to throw light on a theoretical basis for an otherwise arbitrary cosmological constant, uniformity of microwave background, further vindication of Boltzmann, quantum informatics, Einstein’s later publicized views and more, eliminating the need to spend money for implicitly nonexistent quantum gravity and graviton.[4pt] [1] Journal of Physical Science and Applications 2 (7) (2012) 265-268.

Magnetic forces and localized resonances in electron transfer through quantum rings.

PubMed

Poniedziałek, M R; Szafran, B

2010-11-24

We study the current flow through semiconductor quantum rings. In high magnetic fields the current is usually injected into the arm of the ring preferred by classical magnetic forces. However, for narrow magnetic field intervals that appear periodically on the magnetic field scale the current is injected into the other arm of the ring. We indicate that the appearance of the anomalous-non-classical-current circulation results from Fano interference involving localized resonant states. The identification of the Fano interference is based on the comparison of the solution of the scattering problem with the results of the stabilization method. The latter employs the bound-state type calculations and allows us to extract both the energy of metastable states localized within the ring and the width of resonances by analysis of the energy spectrum of a finite size system as a function of its length. The Fano resonances involving states of anomalous current circulation become extremely narrow on both the magnetic field and energy scales. This is consistent with the orientation of the Lorentz force that tends to keep the electron within the ring and thus increases the lifetime of the electron localization within the ring. Absence of periodic Fano resonances in electron transfer probability through a quantum ring containing an elastic scatterer is also explained.

Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method.

PubMed

Glover, William J; Casey, Jennifer R; Schwartz, Benjamin J

2014-10-14

We introduce a new simulation method called Coupled-Perturbed Quantum Umbrella Sampling that extends the classical umbrella sampling approach to reaction coordinates involving quantum mechanical degrees of freedom. The central idea in our method is to solve coupled-perturbed equations to find the response of the quantum system's wave function along a reaction coordinate of interest. This allows for propagation of the system's dynamics under the influence of a quantum biasing umbrella potential and provides a method to rigorously undo the effects of the bias to compute equilibrium ensemble averages. In this way, one can drag electrons into regions of high free energy where they would otherwise not go, thus enabling chemistry by fiat. We demonstrate the applicability of our method for two condensed-phase systems of interest. First, we consider the interaction of a hydrated electron with an aqueous sodium cation, and we calculate a potential of mean force that shows that an e(-):Na(+) contact pair is the thermodynamically favored product starting from either a neutral sodium atom or the separate cation and electron species. Second, we present the first determination of a hydrated electron's free-energy profile relative to an air/water interface. For the particular model parameters used, we find that the hydrated electron is more thermodynamically stable in the bulk rather than at the interface. Our analysis suggests that the primary driving force keeping the electron away from the interface is the long-range electron-solvent polarization interaction rather than the short-range details of the chosen pseudopotential.

Strings: A possible alternative explanation for the Unification of Gravitation Field and Electromagnetic Field

NASA Astrophysics Data System (ADS)

Rivera, Susana

Throughout the last century, since the last decades of the XIX century, until present day, there had been many attempts to achieve the unification of the Forces of Nature. First unification was done by James Clerk Maxwell, with his Electromagnetic Theory. Then Max Plank developed his Quantum Theory. In 1905, Albert Einstein gave birth to the Special Relativity Theory, and in 1916 he came out with his General Relativity Theory. He noticed that there was an evident parallelism between the Gravitational Force, and the Electromagnetic Force. So, he tried to unify these forces of Nature. But Quantum Theory interposed on his way. On the 1940’s it had been developed the Quantum Electrodynamics (QED), and with it, the unified field theory had an arise interest. On the 60’s and 70’s there was developed the Quantum Chromodynamics (QCD). Along with these theories came the discovery of the strong interaction force and weak interaction force. And though there had been many attempts to unify all these forces of the nature, it could only be achieved the Unification of strong interaction, weak interaction and Electromagnetic Force. On the late 80”s and throughout the last two decades, theories such as “super-string theory”, “or the “M-theory”, among others, groups of Scientists, had been doing grand efforts and finally they came out with the unification of the forces of nature, being the only limitation the use of more than 11 dimensions. Using an ingenious mathematical tool known as the super symmetries, based on the Kaluza - Klein work, they achieve this goal. The strings of these theories are in the rank of 10-33 m. Which make them undetectable. There are many other string theories. The GEUFT theory is based on the existence of concentrated energy lines, which vibrates, expands and contracts, submitting and absorbing energy, matter and antimatter, and which yields a determined geometry, that gives as a result the formation of stars, galaxies, nebulae, clusters on the Macrocosmic level, and that allows the formation of fundamental particles on the Microcosmic level. The strings are described by a function named Symbiosis (σ), which depends on four energetic contributions: (1) Radiation Energy (2) Plasma Energy (3) Conducted Flux Energy and (4) Mass Energy. There is an intimate relation between them, and depending on the value they have at a certain moment and at a certain time, the string dynamics and its geometry are settled. That means that symbiosis describes the strings state in any point of the geometer - energy field. σ = F [Er(σ), Ep(σ), Ef(σ), Em(σ)] (1) This work is an attempt to achieve the unification of the forces of nature, based on the existence of a four dimension Universe.

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.

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

PubMed

Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

2018-04-10

We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

DOE PAGES

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

2018-03-15

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

The Directed Case Method.

ERIC Educational Resources Information Center

Cliff, William H.; Curtin, Leslie Nesbitt

2000-01-01

Provides an example of a directed case on human anatomy and physiology. Uses brief real life newspaper articles and clinical descriptions of medical reference texts to describe an actual, fictitious, or composite event. Includes interrelated human anatomy and physiology topics in the scenario. (YDS)

Quantum plug n’ play: modular computation in the quantum regime

NASA Astrophysics Data System (ADS)

Thompson, Jayne; Modi, Kavan; Vedral, Vlatko; Gu, Mile

2018-01-01

Classical computation is modular. It exploits plug n’ play architectures which allow us to use pre-fabricated circuits without knowing their construction. This bestows advantages such as allowing parts of the computational process to be outsourced, and permitting individual circuit components to be exchanged and upgraded. Here, we introduce a formal framework to describe modularity in the quantum regime. We demonstrate a ‘no-go’ theorem, stipulating that it is not always possible to make use of quantum circuits without knowing their construction. This has significant consequences for quantum algorithms, forcing the circuit implementation of certain quantum algorithms to be rebuilt almost entirely from scratch after incremental changes in the problem—such as changing the number being factored in Shor’s algorithm. We develop a workaround capable of restoring modularity, and apply it to design a modular version of Shor’s algorithm that exhibits increased versatility and reduced complexity. In doing so we pave the way to a realistic framework whereby ‘quantum chips’ and remote servers can be invoked (or assembled) to implement various parts of a more complex quantum computation.

Study of the self-organization processes in lead sulfide quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarasov, S. A., E-mail: SATarasov@mail.ru; Aleksandrova, O. A.; Maksimov, A. I.

A procedure is described for the synthesis of nanoparticles based on lead chalcogenides. The procedure combines the synthesis of colloidal quantum dots (QDs) in aqueous solutions with simultaneous organization of the QDs into ordered arrays. The processes of the self-organization of QDs are analyzed at the nano- and microscopic levels by the photoluminescence method, atomic-force microscopy, and optical microscopy.

Examination of China’s performance and thematic evolution in quantum cryptography research using quantitative and computational techniques

PubMed Central

2018-01-01

This study performed two phases of analysis to shed light on the performance and thematic evolution of China’s quantum cryptography (QC) research. First, large-scale research publication metadata derived from QC research published from 2001–2017 was used to examine the research performance of China relative to that of global peers using established quantitative and qualitative measures. Second, this study identified the thematic evolution of China’s QC research using co-word cluster network analysis, a computational science mapping technique. The results from the first phase indicate that over the past 17 years, China’s performance has evolved dramatically, placing it in a leading position. Among the most significant findings is the exponential rate at which all of China’s performance indicators (i.e., Publication Frequency, citation score, H-index) are growing. China’s H-index (a normalized indicator) has surpassed all other countries’ over the last several years. The second phase of analysis shows how China’s main research focus has shifted among several QC themes, including quantum-key-distribution, photon-optical communication, network protocols, and quantum entanglement with an emphasis on applied research. Several themes were observed across time periods (e.g., photons, quantum-key-distribution, secret-messages, quantum-optics, quantum-signatures); some themes disappeared over time (e.g., computer-networks, attack-strategies, bell-state, polarization-state), while others emerged more recently (e.g., quantum-entanglement, decoy-state, unitary-operation). Findings from the first phase of analysis provide empirical evidence that China has emerged as the global driving force in QC. Considering China is the premier driving force in global QC research, findings from the second phase of analysis provide an understanding of China’s QC research themes, which can provide clarity into how QC technologies might take shape. QC and science and technology policy researchers can also use these findings to trace previous research directions and plan future lines of research. PMID:29385151

Examination of China's performance and thematic evolution in quantum cryptography research using quantitative and computational techniques.

PubMed

Olijnyk, Nicholas V

2018-01-01

This study performed two phases of analysis to shed light on the performance and thematic evolution of China's quantum cryptography (QC) research. First, large-scale research publication metadata derived from QC research published from 2001-2017 was used to examine the research performance of China relative to that of global peers using established quantitative and qualitative measures. Second, this study identified the thematic evolution of China's QC research using co-word cluster network analysis, a computational science mapping technique. The results from the first phase indicate that over the past 17 years, China's performance has evolved dramatically, placing it in a leading position. Among the most significant findings is the exponential rate at which all of China's performance indicators (i.e., Publication Frequency, citation score, H-index) are growing. China's H-index (a normalized indicator) has surpassed all other countries' over the last several years. The second phase of analysis shows how China's main research focus has shifted among several QC themes, including quantum-key-distribution, photon-optical communication, network protocols, and quantum entanglement with an emphasis on applied research. Several themes were observed across time periods (e.g., photons, quantum-key-distribution, secret-messages, quantum-optics, quantum-signatures); some themes disappeared over time (e.g., computer-networks, attack-strategies, bell-state, polarization-state), while others emerged more recently (e.g., quantum-entanglement, decoy-state, unitary-operation). Findings from the first phase of analysis provide empirical evidence that China has emerged as the global driving force in QC. Considering China is the premier driving force in global QC research, findings from the second phase of analysis provide an understanding of China's QC research themes, which can provide clarity into how QC technologies might take shape. QC and science and technology policy researchers can also use these findings to trace previous research directions and plan future lines of research.

Self-assembled indium arsenide quantum dots: Structure, formation dynamics, optical properties

NASA Astrophysics Data System (ADS)

Lee, Hao

1998-12-01

In this dissertation, we investigate the properties of InAs/GaAs quantum dots grown by molecular beam epitaxy. The structure and formation dynamics of InAs quantum dots are studied by a variety of structural characterization techniques. Correlations among the growth conditions, the structural characteristics, and the observed optical properties are explored. The most fundamental structural characteristic of the InAs quantum dots is their shape. Through detailed study of the reflection high energy electron diffraction patterns, we determined that self-assembled InAs islands possess a pyramidal shape with 136 bounding facets. Cross-sectional transmission electron microscopy images and atomic force microscopy images strongly support this model. The 136 model we proposed is the first model that is consistent with all reported shape features determined using different methods. The dynamics of coherent island formation is also studied with the goal of establishing the factors most important in determining the size, density, and the shape of self- organized InAs quantum dots. Our studies clearly demonstrate the roles that indium diffusion and desorption play in InAs island formation. An unexpected finding (from atomic force microscopy images) was that the island size distribution bifurcated during post- growth annealing. Photoluminescence spectra of the samples subjected to in-situ annealing prior to the growth of a capping layer show a distinctive double-peak feature. The power-dependence and temperature-dependence of the photoluminescence spectra reveals that the double- peak emission is associated with the ground-state transition of islands in two different size branches. These results confirm the island size bifurcation observed from atomic force microscopy images. The island size bifurcation provides a new approach to the control and manipulation of the island size distribution. Unexpected dependence of the photoluminescence line-shape on sample temperature and pump intensity was observed for samples grown at relatively high substrate temperatures. The behavior is modeled and explained in terms of competition between two overlapping transitions. The study underscores that the growth conditions can have a dramatic impact on the optical properties of the quantum dots. This dissertation includes both my previously published and unpublished authored materials.

A Theory of Gravity and General Relativity based on Quantum Electromagnetism

NASA Astrophysics Data System (ADS)

Zheng-Johansson, J. X.

2018-02-01

Based on first principles solutions in a unified framework of quantum mechanics and electromagnetism we predict the presence of a universal attractive depolarisation radiation (DR) Lorentz force (F) between quantum entities, each being either an IED matter particle or light quantum, in a polarisable dielectric vacuum. Given two quantum entities i = 1, 2 of either kind, of characteristic frequencies ν _i^0, masses m_i0 = hν _i^0/{c^2} and separated at a distance r 0, the solution for F is F = - G}m_1^0m_2^0/{≤ft( {{r^2}} \\right)^2}, where G} = χ _0^2{e^4}/12{π ^2} \\in _0^2{ρ _λ };{χ _0} is the susceptibility and π λ is the reduced linear mass density of the vacuum. This force F resembles in all respects Newton’s gravity and is accurate at the weak F limit; hence ℊ equals the gravitational constant G. The DR wave fields and hence the gravity are each propagated in the dielectric vacuum at the speed of light c; these can not be shielded by matter. A test particle µ of mass m 0 therefore interacts gravitationally with all of the building particles of a given large mass M at r 0 apart, by a total gravitational force F = -GMm 0/(r 0)2 and potential V = -∂F/∂r 0. For a finite V and hence a total Hamiltonian H = m 0 c 2 + V, solution for the eigenvalue equation of µ presents a red-shift in the eigen frequency ν = ν 0(1 - GM/r 0 c 2) and hence in other wave variables. The quantum solutions combined with the wave nature of the gravity further lead to dilated gravito optical distance r = r 0/(1 - GM/r 0 c 2) and time t = t 0/(1 - GM/r 0 c 2), and modified Newton’s gravity and Einstein’s mass energy relation. Applications of these give predictions of the general relativistic effects manifested in the four classical test experiments of Einstein’s general relativity (GR), in direct agreement with the experiments and the predictions given based on GR.

Suppression of quantum decoherence via infrared-driven coherent exciton-plasmon coupling: Undamped field and Rabi oscillations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sadeghi, S. M., E-mail: seyed.sadeghi@uah.edu; Nano and Micro Device Center, University of Alabama in Huntsville, Huntsville, Alabama 35899; Patty, K. D.

2014-02-24

We show that when a semiconductor quantum dot is in the vicinity of a metallic nanoparticle and driven by a mid-infrared laser field, its coherent dynamics caused by interaction with a visible laser field can become free of quantum decoherence. We demonstrate that this process, which can offer undamped Rabi and field oscillations, is the result of coherent normalization of the “effective” polarization dephasing time of the quantum dot (T{sub 2}{sup *}). This process indicates formation of infrared-induced coherently forced oscillations, which allows us to control the value of T{sub 2}{sup *} using the infrared laser. The results offer decay-freemore » ultrafast modulation of the effective field experienced by the quantum dot when neither the visible laser field nor the infrared laser changes with time.« less

Nanobubble induced formation of quantum emitters in monolayer semiconductors

NASA Astrophysics Data System (ADS)

Shepard, Gabriella D.; Ajayi, Obafunso A.; Li, Xiangzhi; Zhu, X.-Y.; Hone, James; Strauf, Stefan

2017-06-01

The recent discovery of exciton quantum emitters in transition metal dichalcogenides (TMDCs) has triggered renewed interest of localized excitons in low-dimensional systems. Open questions remain about the microscopic origin previously attributed to dopants and/or defects as well as strain potentials. Here we show that the quantum emitters can be deliberately induced by nanobubble formation in WSe2 and BN/WSe2 heterostructures. Correlations of atomic-force microscope and hyperspectral photoluminescence images reveal that the origin of quantum emitters and trion disorder is extrinsic and related to 10 nm tall nanobubbles and 70 nm tall wrinkles, respectively. We further demonstrate that ‘hot stamping’ results in the absence of 0D quantum emitters and trion disorder. The demonstrated technique is useful for advances in nanolasers and deterministic formation of cavity-QED systems in monolayer materials.

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.

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.

[Towards an unified theory of the universe basic forces ("the everything theory")].

PubMed

Aguilar Peris, José

2004-01-01

Numerous efforts have been made in order to unify all the basic forces in nature. In 1967 the fusion of electromagnetic and weak forces was obtained and in 1973 a theoretical bridge between the electroweak and the strong forces have been constructed. This theory is waiting for experimental proofs in the CERN large hadron collider. The last stage would be "the everything theory", which includes the gravitational force. Only the so called superstring theory is a good candidate to overcome the incompatibility of the quantum mechanics and the general relativity, but this theory is not already achieved.

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.

PubMed

Takatsuka, Kazuo

2017-02-28

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.

Numerical investigation of the dynamics of Janus magnetic particles in a rotating magnetic field

NASA Astrophysics Data System (ADS)

Kim, Hui Eun; Kim, Kyoungbeom; Ma, Tae Yeong; Kang, Tae Gon

2017-02-01

We investigated the rotational dynamics of Janus magnetic particles suspended in a viscous liquid, in the presence of an externally applied rotating magnetic field. A previously developed two-dimensional direct simulation method, based on the finite element method and a fictitious domain method, is employed to solve the magnetic particulate flow. As for the magnetic problem, the two Maxwell equations are converted to a differential equation using the magnetic potential. The magnetic forces acting on the particles are treated by a Maxwell stress tensor formulation, enabling us to consider the magnetic interactions among the particles without any approximation. The dynamics of a single particle in the rotating field is studied to elucidate the effect of the Mason number and the magnetic susceptibility on the particle motions. Then, we extended our interest to a two-particle problem, focusing on the effect of the initial configuration of the particles on the particle motions. In three-particle interaction problems, the particle dynamics and the fluid flow induced by the particle motions are significantly affected by the particle configuration and the orientation of each particle.

Nonlinear structures: Cnoidal, soliton, and periodical waves in quantum semiconductor plasma

NASA Astrophysics Data System (ADS)

Tolba, R. E.; El-Bedwehy, N. A.; Moslem, W. M.; El-Labany, S. K.; Yahia, M. E.

2016-01-01

Properties and emerging conditions of various nonlinear acoustic waves in a three dimensional quantum semiconductor plasma are explored. A plasma fluid model characterized by degenerate pressures, exchange correlation, and quantum recoil forces is established and solved. Our analysis approach is based on the reductive perturbation theory for deriving the Kadomtsev-Petviashvili equation from the fluid model and solving it by using Painlevé analysis to come up with different nonlinear solutions that describe different pulse profiles such as cnoidal, soliton, and periodical pulses. The model is then employed to recognize the possible perturbations in GaN semiconductor.

Nonlinear structures: Cnoidal, soliton, and periodical waves in quantum semiconductor plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tolba, R. E., E-mail: tolba-math@yahoo.com; El-Bedwehy, N. A., E-mail: nab-elbedwehy@yahoo.com; Moslem, W. M., E-mail: wmmoslem@hotmail.com

2016-01-15

Properties and emerging conditions of various nonlinear acoustic waves in a three dimensional quantum semiconductor plasma are explored. A plasma fluid model characterized by degenerate pressures, exchange correlation, and quantum recoil forces is established and solved. Our analysis approach is based on the reductive perturbation theory for deriving the Kadomtsev-Petviashvili equation from the fluid model and solving it by using Painlevé analysis to come up with different nonlinear solutions that describe different pulse profiles such as cnoidal, soliton, and periodical pulses. The model is then employed to recognize the possible perturbations in GaN semiconductor.

Quantum Measurement Backaction and Upconverting Microwave Signals with Mechanical Resonators

NASA Astrophysics Data System (ADS)

Peterson, R. W.

The limits of optical measurement and control of mechanical motion are set by the quantum nature of light. The familiar shot noise limit can be avoided by increasing the optical power, but at high enough powers, the backaction of the randomly-arriving photons' radiation pressure can grow to become the dominant force on the system. This thesis will describe an experiment showing how backaction limits the laser cooling of macroscopic drumhead membranes, as well as work on how these membranes can be used to upconvert microwave signals to optical frequencies, potentially preserving the fragile quantum state of the upconverted signal.

Selective etching of InGaAs/GaAs(100) multilayers of quantum-dot chains

NASA Astrophysics Data System (ADS)

Wang, Zh. M.; Zhang, L.; Holmes, K.; Salamo, G. J.

2005-04-01

We report selective chemical etching as a promising procedure to study the buried quantum dots in multiple InGaAs/GaAs layers. The dot layer-by-dot layer etching is demonstrated using a mixed solution of NH4OH:H2O2:H2O. Regular plan-view atomic force microscopy reveals that all of the exposed InGaAs layers have a chain-like lateral ordering despite the potential of significant In-Ga intermixing during capping. The vertical self-correlation of quantum dots in the chains is observed.

Quantum ratchet effect in a time non-uniform double-kicked model

NASA Astrophysics Data System (ADS)

Chen, Lei; Wang, Zhen-Yu; Hui, Wu; Chu, Cheng-Yu; Chai, Ji-Min; Xiao, Jin; Zhao, Yu; Ma, Jin-Xiang

2017-07-01

The quantum ratchet effect means that the directed transport emerges in a quantum system without a net force. The delta-kicked model is a quantum Hamiltonian model for the quantum ratchet effect. This paper investigates the quantum ratchet effect based on a time non-uniform double-kicked model, in which two flashing potentials alternately act on a particle with a homogeneous initial state of zero momentum, while the intervals between adjacent actions are not equal. The evolution equation of the state of the particle is derived from its Schrödinger equation, and the numerical method to solve the evolution equation is pointed out. The results show that quantum resonances can induce the ratchet effect in this time non-uniform double-kicked model under certain conditions; some quantum resonances, which cannot induce the ratchet effect in previous models, can induce the ratchet effect in this model, and the strengths of the ratchet effect in this model are stronger than those in previous models under certain conditions. These results enrich people’s understanding of the delta-kicked model, and provides a new optional scheme to control the quantum transport of cold atoms in experiment.

Non-classical light generated by quantum-noise-driven cavity optomechanics.

PubMed

Brooks, Daniel W C; Botter, Thierry; Schreppler, Sydney; Purdy, Thomas P; Brahms, Nathan; Stamper-Kurn, Dan M

2012-08-23

Optomechanical systems, in which light drives and is affected by the motion of a massive object, will comprise a new framework for nonlinear quantum optics, with applications ranging from the storage and transduction of quantum information to enhanced detection sensitivity in gravitational wave detectors. However, quantum optical effects in optomechanical systems have remained obscure, because their detection requires the object’s motion to be dominated by vacuum fluctuations in the optical radiation pressure; so far, direct observations have been stymied by technical and thermal noise. Here we report an implementation of cavity optomechanics using ultracold atoms in which the collective atomic motion is dominantly driven by quantum fluctuations in radiation pressure. The back-action of this motion onto the cavity light field produces ponderomotive squeezing. We detect this quantum phenomenon by measuring sub-shot-noise optical squeezing. Furthermore, the system acts as a low-power, high-gain, nonlinear parametric amplifier for optical fluctuations, demonstrating a gain of 20 dB with a pump corresponding to an average of only seven intracavity photons. These findings may pave the way for low-power quantum optical devices, surpassing quantum limits on position and force sensing, and the control and measurement of motion in quantum gases.

Our Town

ERIC Educational Resources Information Center

Robinson, Amanda

2015-01-01

This article outlines an issue-based lesson for a physical science course in which students investigate potential alternative energy sources for Alternatown, a fictitious city. Students are randomly selected to serve as town council members or as representatives of different alternative energy source options put before the council. The…

Quantum gas-liquid condensation in an attractive Bose gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koh, Shun-ichiro

Gas-liquid condensation (GLC) in an attractive Bose gas is studied on the basis of statistical mechanics. Using some results in combinatorial mathematics, the following are derived. (1) With decreasing temperature, the Bose-statistical coherence grows in the many-body wave function, which gives rise to the divergence of the grand partition function prior to Bose-Einstein condensation. It is a quantum-mechanical analogue to the GLC in a classical gas (quantum GLC). (2) This GLC is triggered by the bosons with zero momentum. Compared with the classical GLC, an incomparably weaker attractive force creates it. For the system showing the quantum GLC, we discussmore » a cold helium 4 gas at sufficiently low pressure.« less

Negative differential conductance in InAs wire based double quantum dot induced by a charged AFM tip

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhukov, A. A., E-mail: azhukov@issp.ac.ru; Volk, Ch.; Winden, A.

We investigate the conductance of an InAs nanowire in the nonlinear regime in the case of low electron density where the wire is split into quantum dots connected in series. The negative differential conductance in the wire is initiated by means of a charged atomic force microscope tip adjusting the transparency of the tunneling barrier between two adjoining quantum dots. We confirm that the negative differential conductance arises due to the resonant tunneling between these two adjoining quantum dots. The influence of the transparency of the blocking barriers and the relative position of energy states in the adjoining dots onmore » a decrease of the negative differential conductance is investigated in detail.« less

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippi, Claudia, E-mail: c.filippi@utwente.nl; Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr; Moroni, Saverio, E-mail: moroni@democritos.it

2016-05-21

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, inmore » both all-electron and pseudopotential calculations.« less

Casimir switch: steering optical transparency with vacuum forces.

PubMed

Liu, Xi-Fang; Li, Yong; Jing, H

2016-06-03

The Casimir force, originating from vacuum zero-point energy, is one of the most intriguing purely quantum effects. It has attracted renewed interests in current field of nanomechanics, due to the rapid size decrease of on-chip devices. Here we study the optomechanically-induced transparency (OMIT) with a tunable Casimir force. We find that the optical output rate can be significantly altered by the vacuum force, even terminated and then restored, indicating a highly-controlled optical switch. Our result addresses the possibility of designing exotic optical nano-devices by harnessing the power of vacuum.

A new 3D multi-fluid dust model: a study of the effects of activity and nucleus rotation on the dust grains' behavior in the cometary environment

NASA Astrophysics Data System (ADS)

Shou, Y.; Combi, M. R.; Toth, G.; Fougere, N.; Tenishev, V.; Huang, Z.; Jia, X.; Hansen, K. C.; Gombosi, T. I.; Bieler, A. M.; Rubin, M.

2016-12-01

Cometary dust observations may deepen our understanding of the role of dust in the formation of comets and in altering the cometary environment. Models including dust grains are in demand to interpret observations and test hypotheses. Several existing models have taken into account the gas-dust interaction, varying sizes of dust grains and the cometary gravitational force. In this work, we develop a multi-fluid dust model based on BATS-R-US in the University of Michigan's Space Weather Modeling Framework (SWMF). This model not only incorporates key features of previous dust models, but also has the capability of simulating time-dependent phenomena. Since the model is running in the rotating comet reference frame with a real shaped nucleus in the computational domain, the fictitious centrifugal and Coriolis forces are included. The boundary condition on the nucleus surface can be set according to the distribution of activity and the solar illumination. The Sun, which drives sublimation and the radiation pressure force, revolves around the comet in this frame. A newly developed numerical mesh is also used to resolve the real shaped nucleus in the center and to facilitate prescription of the outer boundary conditions that accommodate the rotating frame. The inner part of the grid is a box composed of Cartesian cells and the outer surface is a smooth sphere, with stretched cells filled in between the box and the sphere. The effects of the rotating nucleus and the activity region on the surface are discussed and preliminary results are presented. This work has been partially supported by grant NNX14AG84G from the NASA Planetary Atmospheres Program, and US Rosetta contracts JPL #1266313, JPL #1266314 and JPL #1286489.

Immersed smoothed finite element method for fluid-structure interaction simulation of aortic valves

NASA Astrophysics Data System (ADS)

Yao, Jianyao; Liu, G. R.; Narmoneva, Daria A.; Hinton, Robert B.; Zhang, Zhi-Qian

2012-12-01

This paper presents a novel numerical method for simulating the fluid-structure interaction (FSI) problems when blood flows over aortic valves. The method uses the immersed boundary/element method and the smoothed finite element method and hence it is termed as IS-FEM. The IS-FEM is a partitioned approach and does not need a body-fitted mesh for FSI simulations. It consists of three main modules: the fluid solver, the solid solver and the FSI force solver. In this work, the blood is modeled as incompressible viscous flow and solved using the characteristic-based-split scheme with FEM for spacial discretization. The leaflets of the aortic valve are modeled as Mooney-Rivlin hyperelastic materials and solved using smoothed finite element method (or S-FEM). The FSI force is calculated on the Lagrangian fictitious fluid mesh that is identical to the moving solid mesh. The octree search and neighbor-to-neighbor schemes are used to detect efficiently the FSI pairs of fluid and solid cells. As an example, a 3D idealized model of aortic valve is modeled, and the opening process of the valve is simulated using the proposed IS-FEM. Numerical results indicate that the IS-FEM can serve as an efficient tool in the study of aortic valve dynamics to reveal the details of stresses in the aortic valves, the flow velocities in the blood, and the shear forces on the interfaces. This tool can also be applied to animal models studying disease processes and may ultimately translate to a new adaptive methods working with magnetic resonance images, leading to improvements on diagnostic and prognostic paradigms, as well as surgical planning, in the care of patients.

Density functional theory and molecular dynamics study of the uranyl ion (UO₂)²⁺.

PubMed

Rodríguez-Jeangros, Nicolás; Seminario, Jorge M

2014-03-01

The detection of uranium is very important, especially in water and, more importantly, in the form of uranyl ion (UO₂)²⁺, which is one of its most abundant moieties. Here, we report analyses and simulations of uranyl in water using ab initio modified force fields for water with improved parameters and charges of uranyl. We use a TIP4P model, which allows us to obtain accurate water properties such as the boiling point and the second and third shells of water molecules in the radial distribution function thanks to a fictitious charge that corrects the 3-point models by reproducing the exact dipole moment of the water molecule. We also introduced non-bonded interaction parameters for the water-uranyl intermolecular force field. Special care was taken in testing the effect of a range of uranyl charges on the structure of uranyl-water complexes. Atomic charges of the solvated ion in water were obtained using density functional theory (DFT) calculations taking into account the presence of nitrate ions in the solution, forming a neutral ensemble. DFT-based force fields were calculated in such a way that water properties, such as the boiling point or the pair distribution function stand. Finally, molecular dynamics simulations of a water box containing uranyl cations and nitrate anions are performed at room temperature. The three peaks in the oxygen-oxygen radial distribution function for water were found to be kept in the presence of uranyl thanks to the improvement of interaction parameters and charges. Also, we found three shells of water molecules surrounding the uranyl ion instead of two as was previously thought.

Rapid jetting status inspection and accurate droplet volume measurement for a piezo drop-on-demand inkjet print head using a scanning mirror for display applications

NASA Astrophysics Data System (ADS)

Shin, Dong-Youn; Kim, Minsung

2017-02-01

Despite the inherent fabrication simplicity of piezo drop-on-demand inkjet printing, the non-uniform deposition of colourants or electroluminescent organic materials leads to faulty display products, and hence, the importance of rapid jetting status inspection and accurate droplet volume measurement increases from a process perspective. In this work, various jetting status inspections and droplet volume measurement methods are reviewed by discussing their advantages and disadvantages, and then, the opportunities for the developed prototype with a scanning mirror are explored. This work demonstrates that jetting status inspection of 384 fictitious droplets can be performed within 17 s with maximum and minimum measurement accuracies of 0.2 ± 0.5 μ m for the fictitious droplets of 50 μ m in diameter and -1.2 ± 0.3 μ m for the fictitious droplets of 30 μ m in diameter, respectively. In addition to the new design of an inkjet monitoring instrument with a scanning mirror, two novel methods to accurately measure the droplet volume by amplifying a minute droplet volume difference and then converting to other physical properties are suggested and the droplet volume difference of ±0.3% is demonstrated to be discernible using numerical simulations, even with the low measurement accuracy of 1 μ m . When the fact is considered that the conventional vision-based method with a CCD camera requires the optical measurement accuracy less than 25 nm to measure the volume of an in-flight droplet in the nominal diameter of 50 μ m at the same volume measurement accuracy, the suggested method with the developed prototype offers a whole new opportunity to inkjet printing for display applications.

Rapid jetting status inspection and accurate droplet volume measurement for a piezo drop-on-demand inkjet print head using a scanning mirror for display applications.

PubMed

Shin, Dong-Youn; Kim, Minsung

2017-02-01

Despite the inherent fabrication simplicity of piezo drop-on-demand inkjet printing, the non-uniform deposition of colourants or electroluminescent organic materials leads to faulty display products, and hence, the importance of rapid jetting status inspection and accurate droplet volume measurement increases from a process perspective. In this work, various jetting status inspections and droplet volume measurement methods are reviewed by discussing their advantages and disadvantages, and then, the opportunities for the developed prototype with a scanning mirror are explored. This work demonstrates that jetting status inspection of 384 fictitious droplets can be performed within 17 s with maximum and minimum measurement accuracies of 0.2 ± 0.5 μm for the fictitious droplets of 50 μm in diameter and -1.2 ± 0.3 μm for the fictitious droplets of 30 μm in diameter, respectively. In addition to the new design of an inkjet monitoring instrument with a scanning mirror, two novel methods to accurately measure the droplet volume by amplifying a minute droplet volume difference and then converting to other physical properties are suggested and the droplet volume difference of ±0.3% is demonstrated to be discernible using numerical simulations, even with the low measurement accuracy of 1 μm. When the fact is considered that the conventional vision-based method with a CCD camera requires the optical measurement accuracy less than 25 nm to measure the volume of an in-flight droplet in the nominal diameter of 50 μm at the same volume measurement accuracy, the suggested method with the developed prototype offers a whole new opportunity to inkjet printing for display applications.

Fictitious Domain Methods for Fracture Models in Elasticity.

NASA Astrophysics Data System (ADS)

Court, S.; Bodart, O.; Cayol, V.; Koko, J.

2014-12-01

As surface displacements depend non linearly on sources location and shape, simplifying assumptions are generally required to reduce computation time when inverting geodetic data. We present a generic Finite Element Method designed for pressurized or sheared cracks inside a linear elastic medium. A fictitious domain method is used to take the crack into account independently of the mesh. Besides the possibility of considering heterogeneous media, the approach permits the evolution of the crack through time or more generally through iterations: The goal is to change the less things we need when the crack geometry is modified; In particular no re-meshing is required (the boundary conditions at the level of the crack are imposed by Lagrange multipliers), leading to a gain of computation time and resources with respect to classic finite element methods. This method is also robust with respect to the geometry, since we expect to observe the same behavior whatever the shape and the position of the crack. We present numerical experiments which highlight the accuracy of our method (using convergence curves), the optimality of errors, and the robustness with respect to the geometry (with computation of errors on some quantities for all kind of geometric configurations). We will also provide 2D benchmark tests. The method is then applied to Piton de la Fournaise volcano, considering a pressurized crack - inside a 3-dimensional domain - and the corresponding computation time and accuracy are compared with results from a mixed Boundary element method. In order to determine the crack geometrical characteristics, and pressure, inversions are performed combining fictitious domain computations with a near neighborhood algorithm. Performances are compared with those obtained combining a mixed boundary element method with the same inversion algorithm.

Teens With Heavy Prenatal Cocaine Exposure Respond to Experimental Social Provocation with Escape Not Aggression

PubMed Central

Greenwald, M.K.; Chiodo, L.M.; Hannigan, J.H.; Sokol, R.J.; Janisse, J.; Delaney-Black, V.

2010-01-01

Preclinical data show that, compared to no exposure, prenatal cocaine exposure (PCE) has age-dependent effects on social interaction and aggression. The aim of this clinical study was to determine how heavy/persistent PCE – after controlling for other prenatal drug exposures, sex and postnatal factors – predicts behavioral sensitivity to provocation (i.e., reactive aggression) using a well-validated human laboratory model of aggression. African American teens (mean = 14.2 yrs old) with histories of heavy/persistent PCE (maternal cocaine use ≥ 2 times/week during pregnancy, or positive maternal or infant urine/meconium test at delivery; n = 86) or none/some exposure (NON: maternal cocaine use < 2 times/week during pregnancy; n = 330) completed the Point Subtraction Aggression Paradigm. In this task, teens competed in a computer game against a fictitious opponent. There were three possible responses: (a) earn points, to exchange for money later; or (b) “aggress” against the fictitious opponent by subtracting their points; or (c) escape temporarily from point subtraction perpetrated by the fictitious opponent. The PCE group responded significantly more frequently on the escape option than the NON group, but did not differ in aggressive or money-earning responses. These data indicate that PCE-teens provoked with a social stressor exhibit a behavioral preference for escape (negative reinforcement) more than for aggressive (retaliatory) or appetitive (point- or money-reinforced) responses. These findings are consistent with preclinical data showing that social provocation of adolescent or young adult offspring after PCE is associated with greater escape behavior, inferring greater submission, social withdrawal, or anxiety, as opposed to aggressive behavior. PMID:20600841

Magnetosonic solitons in semiconductor plasmas in the presence of quantum tunneling and exchange correlation effects

NASA Astrophysics Data System (ADS)

Hussain, S.; Mahmood, S.

2018-01-01

Low frequency magnetosonic wave excitations are investigated in semiconductor hole-electron plasmas. The quantum mechanical effects such as Fermi pressure, quantum tunneling, and exchange-correlation of holes and electrons in the presence of the magnetic field are considered. The two fluid quantum magnetohydrodynamic model is used to study magnetosonic wave dynamics, while electric and magnetic fields are coupled via Maxwell equations. The dispersion relation of the magnetosonic wave in electron-hole semiconductor plasma propagating in the perpendicular direction of the magnetic field is obtained, and its dispersion effects are discussed. The Korteweg-de Vries equation (KdV) for magnetosonic solitons is derived by employing the reductive perturbation method. For numerical analysis, the plasma parameters are taken from the semiconductors such as GaAs, GaSb, GaN, and InP already existing in the literature. It is found that the phase velocity of the magnetosonic wave is increased with the inclusion of exchange-correlation force in the model. The soliton dip structures of the magnetosonic wave in GaN semiconductor plasma are obtained, which satisfy the quantum plasma conditions for electron and hole fluids. The magnetosonic soliton dip structures move with speed less than the magnetosonic wave phase speed in the lab frame. The effects of exchange-correlation force in the model and variations of magnetic field intensity and electron/hole density on the magnetosonic wave dip structures are also investigated numerically for illustration.

Unity of elementary particles and forces in higher dimensions.

PubMed

Gogoladze, Ilia; Mimura, Yukihiro; Nandi, S

2003-10-03

The idea of unifying all the gauge and Yukawa forces as well as the gauge, Higgs, and fermionic matter particles naturally leads us to a simple gauge symmetry in higher dimensions with supersymmetry. We present a model in which, for the first time, such a unification is achieved in the framework of quantum field theory.

Generalized formula for electron emission taking account of the polaron effect

NASA Astrophysics Data System (ADS)

Barengolts, Yu A.; Beril, S. I.; Barengolts, S. A.

2018-01-01

A generalized formula is derived for the electron emission current as a function of temperature, field, and electron work function in a metal-dielectric system that takes account of the quantum nature of the image forces. In deriving the formula, the Fermi-Dirac distribution for electrons in a metal and the quantum potential of the image obtained in the context of electron polaron theory are used.

On Predicting the Crystal Structure of Energetic Materials From Quantum Mechanics

DTIC Science & Technology

2008-12-01

DE ABSTRACT A quantum-mechanically-based potential energy function that describes interactions of dimers of the explosive ...method is capable of producing force fields for interactions of the molecular crystalline explosive RDX, and appears to be suitable to enable reliable...Ridge, TN. Byrd, E.F.C., Scuseria, G.E., Chabalowski, C.F., 2004: “An ab initio study of solid nitromethane , HMX, RDX and CL20: Successes and

Advanced Space-Based Detector Research at the Air Force Research Laboratory

DTIC Science & Technology

2009-03-04

purposes. The dark backgrounds place very stringent requirements on the noise characteristics of the sensor system, resulting in FPAs that must be...signal within a single pixel of a detector. 2. Optical signal amplification 2.1. Quantum interference Quantum well infrared photodetectors ( QWIPs ) are...are now extremely attractive for a growing number of sensor applications. Although considerable progress has been made in QWIPs , their relatively low

Electric Field Dependence of Quantum Efficiencies of Ag/n-Si Composites in the Infrared at Room Temperature

DTIC Science & Technology

2009-09-10

Howard University 2300 6th Street NW, Room 1016 Washington, D.C. 20059 Air Force Office of Scientific Research 875 North Randolph Street Room 3112...Department of Electrical Engineering, Howard University , Washington, DC 20059 Room temperature quantum efficiencies of Ag/n-Si composite...at the Howard University CREST Center for Nanomaterials Characterization Science and Processing Technology were used in this investigation. The

Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

PubMed

Liu, Jinfeng; Zhu, Tong; Wang, Xianwei; He, Xiao; Zhang, John Z H

2015-12-08

Developing ab initio molecular dynamics (AIMD) methods for practical application in protein dynamics is of significant interest. Due to the large size of biomolecules, applying standard quantum chemical methods to compute energies for dynamic simulation is computationally prohibitive. In this work, a fragment based ab initio molecular dynamics approach is presented for practical application in protein dynamics study. In this approach, the energy and forces of the protein are calculated by a recently developed electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. For simulation in explicit solvent, mechanical embedding is introduced to treat protein interaction with explicit water molecules. This AIMD approach has been applied to MD simulations of a small benchmark protein Trpcage (with 20 residues and 304 atoms) in both the gas phase and in solution. Comparison to the simulation result using the AMBER force field shows that the AIMD gives a more stable protein structure in the simulation, indicating that quantum chemical energy is more reliable. Importantly, the present fragment-based AIMD simulation captures quantum effects including electrostatic polarization and charge transfer that are missing in standard classical MD simulations. The current approach is linear-scaling, trivially parallel, and applicable to performing the AIMD simulation of proteins with a large size.

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

Van-der-Waals interaction of atoms in dipolar Rydberg states

NASA Astrophysics Data System (ADS)

Kamenski, Aleksandr A.; Mokhnenko, Sergey N.; Ovsiannikov, Vitaly D.

2018-02-01

An asymptotic expression for the van-der-Waals constant C 6( n) ≈ -0.03 n 12 K p ( x) is derived for the long-range interaction between two highly excited hydrogen atoms A and B in their extreme Stark states of equal principal quantum numbers n A = n B = n ≫ 1 and parabolic quantum numbers n 1(2) = n - 1, n 2(1) = m = 0 in the case of collinear orientation of the Stark-state dipolar electric moments and the interatomic axis. The cubic polynomial K 3( x) in powers of reciprocal values of the principal quantum number x = 1/ n and quadratic polynomial K 2( y) in powers of reciprocal values of the principal quantum number squared y = 1/ n 2 were determined on the basis of the standard curve fitting polynomial procedure from the calculated data for C 6( n). The transformation of attractive van-der-Waals force ( C 6 > 0) for low-energy states n < 23 into repulsive force ( C 6 < 0) for all higher-energy states of n ≥ 23, is observed from the results of numerical calculations based on the second-order perturbation theory for the operator of the long-range interaction between neutral atoms. This transformation is taken into account in the asymptotic formulas (in both cases of p = 2, 3) by polynomials K p tending to unity at n → ∞ ( K p (0) = 1). The transformation from low- n attractive van-der-Waals force into high- n repulsive force demonstrates the gradual increase of the negative contribution to C 6( n) from the lower-energy two-atomic states, of the A(B)-atom principal quantum numbers n'A(B) = n-Δ n (where Δ n = 1, 2, … is significantly smaller than n for the terms providing major contribution to the second-order series), which together with the states of n″B(A) = n+Δ n make the joint contribution proportional to n 12. So, the hydrogen-like manifold structure of the energy spectrum is responsible for the transformation of the power-11 asymptotic dependence C 6( n) ∝ n 11of the low-angular-momenta Rydberg states in many-electron atoms into the power-12 dependence C 6( n) ∝ n 12 for the dipolar states of the Rydberg manifold.

Resolving the vacuum fluctuations of an optomechanical system using an artificial atom

NASA Astrophysics Data System (ADS)

Lecocq, F.; Teufel, J. D.; Aumentado, J.; Simmonds, R. W.

2015-08-01

Heisenberg’s uncertainty principle results in one of the strangest quantum behaviours: a mechanical oscillator can never truly be at rest. Even at a temperature of absolute zero, its position and momentum are still subject to quantum fluctuations. However, direct energy detection of the oscillator in its ground state makes it seem motionless, and in linear position measurements detector noise can masquerade as mechanical fluctuations. Thus, how can we resolve quantum fluctuations? Here, we parametrically couple a micromechanical oscillator to a microwave cavity to prepare the system in its quantum ground state and then amplify the remaining vacuum fluctuations into real energy quanta. We monitor the photon/phonon-number distributions using a superconducting qubit, allowing us to resolve the quantum vacuum fluctuations of the macroscopic oscillator’s motion. Our results further demonstrate the ability to control a long-lived mechanical oscillator using a non-Gaussian resource, directly enabling applications in quantum information processing and enhanced detection of displacement and forces.

Investigations of a voltage-biased microwave cavity for quantum measurements of nanomechanical resonators

NASA Astrophysics Data System (ADS)

Rouxinol, Francisco; Hao, Hugo; Lahaye, Matt

2015-03-01

Quantum electromechanical systems incorporating superconducting qubits have received extensive interest in recent years due to their promising prospects for studying fundamental topics of quantum mechanics such as quantum measurement, entanglement and decoherence in new macroscopic limits, also for their potential as elements in technological applications in quantum information network and weak force detector, to name a few. In this presentation we will discuss ours efforts toward to devise an electromechanical circuit to strongly couple a nanomechanical resonator to a superconductor qubit, where a high voltage dc-bias is required, to study quantum behavior of a mechanical resonator. Preliminary results of our latest generation of devices integrating a superconductor qubit into a high-Q voltage biased microwave cavities are presented. Developments in the circuit design to couple a mechanical resonator to a qubit in the high-Q voltage bias CPW cavity is discussed as well prospects of achieving single-phonon measurement resolution. National Science Foundation under Grant No. DMR-1056423 and Grant No. DMR-1312421.

Quantum control of topological defects in magnetic systems

NASA Astrophysics Data System (ADS)

Takei, So; Mohseni, Masoud

2018-02-01

Energy-efficient classical information processing and storage based on topological defects in magnetic systems have been studied over the past decade. In this work, we introduce a class of macroscopic quantum devices in which a quantum state is stored in a topological defect of a magnetic insulator. We propose noninvasive methods to coherently control and read out the quantum state using ac magnetic fields and magnetic force microscopy, respectively. This macroscopic quantum spintronic device realizes the magnetic analog of the three-level rf-SQUID qubit and is built fully out of electrical insulators with no mobile electrons, thus eliminating decoherence due to the coupling of the quantum variable to an electronic continuum and energy dissipation due to Joule heating. For a domain wall size of 10-100 nm and reasonable material parameters, we estimate qubit operating temperatures in the range of 0.1-1 K, a decoherence time of about 0.01-1 μ s , and the number of Rabi flops within the coherence time scale in the range of 102-104 .

Mn-doped Ge self-assembled quantum dots via dewetting of thin films

NASA Astrophysics Data System (ADS)

Aouassa, Mansour; Jadli, Imen; Bandyopadhyay, Anup; Kim, Sung Kyu; Karaman, Ibrahim; Lee, Jeong Yong

2017-03-01

In this study, we demonstrate an original elaboration route for producing a Mn-doped Ge self-assembled quantum dots on SiO2 thin layer for MOS structure. These magnetic quantum dots are elaborated using dewetting phenomenon at solid state by Ultra-High Vacuum (UHV) annealing at high temperature of an amorphous Ge:Mn (Mn: 40%) nanolayer deposed at very low temperature by high-precision Solid Source Molecular Beam Epitaxy on SiO2 thin film. The size of quantum dots is controlled with nanometer scale precision by varying the nominal thickness of amorphous film initially deposed. The magnetic properties of the quantum-dots layer have been investigated by superconducting quantum interference device (SQUID) magnetometry. Atomic force microscopy (AFM), x-ray energy dispersive spectroscopy (XEDS) and transmission electron microscopy (TEM) were used to examine the nanostructure of these materials. Obtained results indicate that GeMn QDs are crystalline, monodisperse and exhibit a ferromagnetic behavior with a Curie temperature (TC) above room temperature. They could be integrated into spintronic technology.

Quantum dust magnetosonic waves with spin and exchange correlation effects

NASA Astrophysics Data System (ADS)

Maroof, R.; Mushtaq, A.; Qamar, A.

2016-01-01

Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.).

Synthetic electromagnetic knot in a three-dimensional skyrmion

PubMed Central

Lee, Wonjae; Gheorghe, Andrei H.; Tiurev, Konstantin; Ollikainen, Tuomas; Möttönen, Mikko; Hall, David S.

2018-01-01

Classical electromagnetism and quantum mechanics are both central to the modern understanding of the physical world and its ongoing technological development. Quantum simulations of electromagnetic forces have the potential to provide information about materials and systems that do not have conveniently solvable theoretical descriptions, such as those related to quantum Hall physics, or that have not been physically observed, such as magnetic monopoles. However, quantum simulations that simultaneously implement all of the principal features of classical electromagnetism have thus far proved elusive. We experimentally realize a simulation in which a charged quantum particle interacts with the knotted electromagnetic fields peculiar to a topological model of ball lightning. These phenomena are induced by precise spatiotemporal control of the spin field of an atomic Bose-Einstein condensate, simultaneously creating a Shankar skyrmion—a topological excitation that was theoretically predicted four decades ago but never before observed experimentally. Our results reveal the versatile capabilities of synthetic electromagnetism and provide the first experimental images of topological three-dimensional skyrmions in a quantum system. PMID:29511735

Shape effects on the electronic structure and the optical gain of InAsN/GaAs nanostructures: From a quantum lens to a quantum ring

NASA Astrophysics Data System (ADS)

Chen, J.; Fan, W. J.; Xu, Q.; Zhang, X. W.; Li, S. S.; Xia, J. B.

2012-10-01

The electronic structures of self-assembled InAs1-xNx/GaAs nanostructures from quantum lens to quantum rings (QRs) are calculated using the 10-band k.p method and the valence force field (VFF) method. With the variation of shape of the nanostructure and nitrogen (N) content, it shows that the N and the strains can significantly affect the energy levels especially the conduction band because the N resonant state has repulsion interaction with the conduction band due to the band anticrossing (BAC). The structures with N and greater height have smaller transition energy, and the structures with N have greater optical gain due to its overwhelming greater value of factor f+f-1. After analyzing the shape effect, we suggested that the nanostructures with volcano shape are preferred because the maximum optical gain occurs for quantum volcano. With our simulation result, researchers could select quantum dots (QDs) structures to design laser with better performance.

A Memo from Machiavelli.

ERIC Educational Resources Information Center

Julius, Daniel J.; Pfeffer, Jeffrey; Baldridge, J. Victor

1999-01-01

A fictitious memorandum from Niccolo Machiavelli, a 15th-century author, to college presidents, senior administrators, and faculty leaders seeking change in higher education offers suggestions for organizational development and governance in the form of ten rules and related change tactics. Topics addressed include integrity, team-building,…

Detecting Discrimination in Audit and Correspondence Studies

ERIC Educational Resources Information Center

Neumark, David

2012-01-01

Audit studies testing for discrimination have been criticized because applicants from different groups may not appear identical to employers. Correspondence studies address this criticism by using fictitious paper applicants whose qualifications can be made identical across groups. However, Heckman and Siegelman (1993) show that group differences…

26 CFR 1.6015-0 - Table of contents.

Code of Federal Regulations, 2011 CFR

2011-04-01

... all qualifying joint filers. (a) In general. (b) Understatement. (c) Knowledge or reason to know. (d...) Actual knowledge. (i) In general. (A) Omitted income. (B) Deduction or credit. (1) Erroneous deductions in general. (2) Fictitious or inflated deduction. (ii) Partial knowledge. (iii) Knowledge of the...

The Australopithecus Afarensis (Lucy) of Higher Education.

ERIC Educational Resources Information Center

Gamble, John King

1999-01-01

Uses a fictitious character and story to express doubts about the use of business and marketing principles in American higher education. Asserts that higher education is profoundly different from other institutions, and that colleges and universities should be shielded from the vagaries of the market. (CAK)

Venus - Atmospheric rotation.

NASA Technical Reports Server (NTRS)

Scott, A. H.; Reese, E. J.

1972-01-01

Photographs of Venus taken in ultraviolet light from Sept. 29, 1963, to May 29, 1971, indicate a general planet-wide circulation in the upper atmosphere of that planet having velocities which varied with time from -87 to -127m/sec at the equator. Positional measurements on 67 pairs of photographs which show the recurrence of similar patterns after intervals of one to three rotations suggest an asymmetric bimodal distribution of these velocities. The ultraviolet markings appear to be randomly distributed and quite ephemeral in nature, rarely enduring in a recognizable pattern for more than 20 days and usually much less. Attention is directed to an apparent but fictitious mean sidereal rotation period of approximately 4.06 days derived from observations which are made at a single station and span many months or years. Under such conditions this fictitious value for the rotation period is produced by the commensurability of the one-day period of earth and the assumed four-day period of the atmosphere of Venus.

Agreeableness and alcohol-related aggression: the mediating effect of trait aggressivity.

PubMed

Miller, Cameron A; Parrott, Dominic J; Giancola, Peter R

2009-12-01

This study investigated the mediating effect of trait aggressivity on the relation between agreeableness and alcohol-related aggression in a laboratory setting. Participants were 116 healthy male social drinkers between 21 and 30 years of age. Agreeableness and trait aggressivity were measured using the Big Five Inventory and the Buss-Perry Aggression Questionnaire, respectively. Following the consumption of an alcohol or no-alcohol control beverage, participants completed a modified version of the Taylor Aggression Paradigm, in which electric shocks were received from and administered to a fictitious opponent during a competitive task. Aggression was operationalized as the proportion of the most extreme shocks delivered to the fictitious opponent under conditions of low and high provocation. Results indicated that lower levels of agreeableness were associated with higher levels of trait aggressivity. In turn, higher levels of trait aggressivity predicted extreme aggression in intoxicated, but not sober, participants under low, but not high, provocation. Findings highlight the importance of examining determinants of intoxicated aggression within a broader theoretical framework of personality.

Efficient vibration mode analysis of aircraft with multiple external store configurations

NASA Technical Reports Server (NTRS)

Karpel, M.

1988-01-01

A coupling method for efficient vibration mode analysis of aircraft with multiple external store configurations is presented. A set of low-frequency vibration modes, including rigid-body modes, represent the aircraft. Each external store is represented by its vibration modes with clamped boundary conditions, and by its rigid-body inertial properties. The aircraft modes are obtained from a finite-element model loaded by dummy rigid external stores with fictitious masses. The coupling procedure unloads the dummy stores and loads the actual stores instead. The analytical development is presented, the effects of the fictitious mass magnitudes are discussed, and a numerical example is given for a combat aircraft with external wing stores. Comparison with vibration modes obtained by a direct (full-size) eigensolution shows very accurate coupling results. Once the aircraft and stores data bases are constructed, the computer time for analyzing any external store configuration is two to three orders of magnitude less than that of a direct solution.

Heterogeneous quantum computing for satellite constellation optimization: solving the weighted k-clique problem

NASA Astrophysics Data System (ADS)

Bass, Gideon; Tomlin, Casey; Kumar, Vaibhaw; Rihaczek, Pete; Dulny, Joseph, III

2018-04-01

NP-hard optimization problems scale very rapidly with problem size, becoming unsolvable with brute force methods, even with supercomputing resources. Typically, such problems have been approximated with heuristics. However, these methods still take a long time and are not guaranteed to find an optimal solution. Quantum computing offers the possibility of producing significant speed-up and improved solution quality. Current quantum annealing (QA) devices are designed to solve difficult optimization problems, but they are limited by hardware size and qubit connectivity restrictions. We present a novel heterogeneous computing stack that combines QA and classical machine learning, allowing the use of QA on problems larger than the hardware limits of the quantum device. These results represent experiments on a real-world problem represented by the weighted k-clique problem. Through this experiment, we provide insight into the state of quantum machine learning.

Engineering scalable fault-tolerant quantum computation

NASA Astrophysics Data System (ADS)

Kimchi-Schwartz, Mollie; Danna, Rosenberg; Kim, David; Yoder, Jonilyn; Kjaergaard, Morten; Das, Rabindra; Grover, Jeff; Gustavsson, Simon; Oliver, William

Recent demonstrations of quantum protocols comprising on the order of 5-10 superconducting qubits are foundational to the future development of quantum information processors. A next critical step in the development of resilient quantum processors will be the integration of coherent quantum circuits with a hardware platform that is amenable to extending the system size to hundreds of qubits and beyond. In this talk, we will discuss progress toward integrating coherent superconducting qubits with signal routing via the third dimension. This research was funded in part by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA) and by the Assistant Secretary of Defense for Research & Engineering 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.

Probing the strongly driven spin-boson model in a superconducting quantum circuit.

PubMed

Magazzù, L; Forn-Díaz, P; Belyansky, R; Orgiazzi, J-L; Yurtalan, M A; Otto, M R; Lupascu, A; Wilson, C M; Grifoni, M

2018-04-11

Quantum two-level systems interacting with the surroundings are ubiquitous in nature. The interaction suppresses quantum coherence and forces the system towards a steady state. Such dissipative processes are captured by the paradigmatic spin-boson model, describing a two-state particle, the "spin", interacting with an environment formed by harmonic oscillators. A fundamental question to date is to what extent intense coherent driving impacts a strongly dissipative system. Here we investigate experimentally and theoretically a superconducting qubit strongly coupled to an electromagnetic environment and subjected to a coherent drive. This setup realizes the driven Ohmic spin-boson model. We show that the drive reinforces environmental suppression of quantum coherence, and that a coherent-to-incoherent transition can be achieved by tuning the drive amplitude. An out-of-equilibrium detailed balance relation is demonstrated. These results advance fundamental understanding of open quantum systems and bear potential for the design of entangled light-matter states.

Multimode optomechanical system in the quantum regime

PubMed Central

Nielsen, William Hvidtfelt Padkær; 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. PMID:27999182

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. Copyright © 2015, American Association for the Advancement of Science.

Fast current blinking in individual PbS and CdSe quantum dots.

PubMed

Maturova, Klara; Nanayakkara, Sanjini U; Luther, Joseph M; van de Lagemaat, Jao

2013-06-12

Fast current intermittency of the tunneling current through single semiconductor quantum dots was observed through time-resolved intermittent contact conductive atomic force microscopy in the dark and under illumination at room temperature. The current through a single dot switches on and off at time scales ranging from microseconds to seconds with power-law distributions for both the on and off times. On states are attributed to the resonant tunneling of charges from the electrically conductive AFM tip to the quantum dot, followed by transfer to the substrate, whereas off states are attributed to a Coulomb blockade effect in the quantum dots that shifts the energy levels out of resonance conditions due to the presence of the trapped charge, while at the same bias. The observation of current intermittency due to Coulomb blockade effects has important implications for the understanding of carrier transport through arrays of quantum dots.

Quantum correlations from a room-temperature optomechanical cavity.

PubMed

Purdy, T P; Grutter, K E; Srinivasan, K; Taylor, J M

2017-06-23

The act of position measurement alters the motion of an object being measured. This quantum measurement backaction is typically much smaller than the thermal motion of a room-temperature object and thus difficult to observe. By shining laser light through a nanomechanical beam, we measure the beam's thermally driven vibrations and perturb its motion with optical force fluctuations at a level dictated by the Heisenberg measurement-disturbance uncertainty relation. We demonstrate a cross-correlation technique to distinguish optically driven motion from thermally driven motion, observing this quantum backaction signature up to room temperature. We use the scale of the quantum correlations, which is determined by fundamental constants, to gauge the size of thermal motion, demonstrating a path toward absolute thermometry with quantum mechanically calibrated ticks. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

The bond rupture force for sulfur chains calculated from quantum chemistry simulations and its relevance to the tensile strength of vulcanized rubber

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanson, David Edward; Barber, John L.

From quantum chemistry simulations using density functional theory, we obtain the total electronic energy of an eight-atom sulfur chain as its end-to-end distance is extended until S–S bond rupture occurs. We find that a sulfur chain can be extended by about 40% beyond its nominally straight conformation, where it experiences rupture at an end-to-end tension of about 1.5 nN. Using this rupture force as the chain failure limit in an explicit polymer network simulation model (EPnet), we predict the tensile failure stress for sulfur crosslinked (vulcanized) natural rubber. Furthermore, quantitative agreement with published experimental data for the failure stress ismore » obtained in these simulations if we assume that only about 30% of the sulfur chains produce viable network crosslinks. Surprisingly, we also find that the failure stress of a rubber network does not scale linearly with the chain failure force limit.« less

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.

Searching for an exotic spin-dependent interaction with a single electron-spin quantum sensor.

PubMed

Rong, Xing; Wang, Mengqi; Geng, Jianpei; Qin, Xi; Guo, Maosen; Jiao, Man; Xie, Yijin; Wang, Pengfei; Huang, Pu; Shi, Fazhan; Cai, Yi-Fu; Zou, Chongwen; Du, Jiangfeng

2018-02-21

Searching for new particles beyond the standard model is crucial for understanding several fundamental conundrums in physics and astrophysics. Several hypothetical particles can mediate exotic spin-dependent interactions between ordinary fermions, which enable laboratory searches via the detection of the interactions. Most laboratory searches utilize a macroscopic source and detector, thus allowing the detection of interactions with submillimeter force range and above. It remains a challenge to detect the interactions at shorter force ranges. Here we propose and demonstrate that a near-surface nitrogen-vacancy center in diamond can be utilized as a quantum sensor to detect the monopole-dipole interaction between an electron spin and nucleons. Our result sets a constraint for the electron-nucleon coupling, [Formula: see text], with the force range 0.1-23 μm. The obtained upper bound of the coupling at 20 μm is [Formula: see text] < 6.24 × 10 -15 .

Efficient solution of the Wigner-Liouville equation using a spectral decomposition of the force field

NASA Astrophysics Data System (ADS)

Van de Put, Maarten L.; Sorée, Bart; Magnus, Wim

2017-12-01

The Wigner-Liouville equation is reformulated using a spectral decomposition of the classical force field instead of the potential energy. The latter is shown to simplify the Wigner-Liouville kernel both conceptually and numerically as the spectral force Wigner-Liouville equation avoids the numerical evaluation of the highly oscillatory Wigner kernel which is nonlocal in both position and momentum. The quantum mechanical evolution is instead governed by a term local in space and non-local in momentum, where the non-locality in momentum has only a limited range. An interpretation of the time evolution in terms of two processes is presented; a classical evolution under the influence of the averaged driving field, and a probability-preserving quantum-mechanical generation and annihilation term. Using the inherent stability and reduced complexity, a direct deterministic numerical implementation using Chebyshev and Fourier pseudo-spectral methods is detailed. For the purpose of illustration, we present results for the time-evolution of a one-dimensional resonant tunneling diode driven out of equilibrium.

Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory.

PubMed

Wlazłowski, G; Holt, J W; Moroz, S; Bulgac, A; Roche, K J

2014-10-31

We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear forces. The ground-state wave function of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10(3) discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of the chiral nuclear force. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of Λ=414  MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction (Entem and Machleidt Λ=414  MeV [L. Coraggio et al., Phys. Rev. C 87, 014322 (2013).

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.

The bond rupture force for sulfur chains calculated from quantum chemistry simulations and its relevance to the tensile strength of vulcanized rubber

DOE PAGES

Hanson, David Edward; Barber, John L.

2017-11-20

From quantum chemistry simulations using density functional theory, we obtain the total electronic energy of an eight-atom sulfur chain as its end-to-end distance is extended until S–S bond rupture occurs. We find that a sulfur chain can be extended by about 40% beyond its nominally straight conformation, where it experiences rupture at an end-to-end tension of about 1.5 nN. Using this rupture force as the chain failure limit in an explicit polymer network simulation model (EPnet), we predict the tensile failure stress for sulfur crosslinked (vulcanized) natural rubber. Furthermore, quantitative agreement with published experimental data for the failure stress ismore » obtained in these simulations if we assume that only about 30% of the sulfur chains produce viable network crosslinks. Surprisingly, we also find that the failure stress of a rubber network does not scale linearly with the chain failure force limit.« less

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 (N 2LO). 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 formore » 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.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fromm, Andrea; Bonitz, Michael; Dufty, James

The idea of treating quantum systems by semiclassical representations using effective quantum potentials (forces) has been successfully applied in equilibrium by many authors, see e.g. [D. Bohm, Phys. Rev. 85 (1986) 166 and 180; D.K. Ferry, J.R. Zhou, Phys. Rev. B 48 (1993) 7944; A.V. Filinov, M. Bonitz, W. Ebeling, J. Phys. A 36 (2003) 5957 and references cited therein]. Here, this idea is extended to nonequilibrium quantum systems in an external field. A gauge-invariant quantum kinetic theory for weakly inhomogeneous charged particle systems in a strong electromagnetic field is developed within the framework of nonequilibrium Green's functions. The equationmore » for the spectral density is simplified by introducing a classical (local) form for the kinetics. Nonlocal quantum effects are accounted for in this way by replacing the bare external confinement potential with an effective quantum potential. The equation for this effective potential is identified and solved for weak inhomogeneity in the collisionless limit. The resulting nonequilibrium spectral function is used to determine the density of states and the modification of the Born collision operator in the kinetic equation for the Wigner function due to quantum confinement effects.« less

Peptides and proteins in matter wave interferometry: Challenges and prospects

NASA Astrophysics Data System (ADS)

Sezer, Ugur; Geyer, Philipp; Mairhofer, Lukas; Brand, Christian; Doerre, Nadine; Rodewald, Jonas; Schaetti, Jonas; Koehler, Valentin; Mayor, Marcel; Arndt, Markus

2016-05-01

Recent developments in matter wave physics suggest that quantum interferometry with biologically relevant nanomaterials is becoming feasible for amino acids, peptides, proteins and RNA/DNA strands. Quantum interference of biomolecules is interesting as it can mimic Schrödinger's cat states with molecules of high mass, elevated temperature and biological functionality. Additionally, the high internal complexity can give rise to a rich variety of couplings to the environment and new handles for quantitative tests of quantum decoherence. Finally, matter wave interferometers are highly sensitive force sensors and pave the way for quantum-assisted measurements of biomolecular properties in interaction with tailored or biomimetic environments. Recent interferometer concepts such as the Kapitza-Dirac-Talbot-Lau interferometer (KDTLI) or the Optical Time-domain Matter Wave interferometer (OTIMA) have already proven their potential for quantum optics in the mass range beyond 10000 amu and for metrology. Here we show our advances in quantum interferometry with vitamins and peptides and discuss methods of realizing cold, intense and sufficiently slow beams of synthetically tailored or hydrated polypeptides with promising properties for a new generation of quantum optics.

Thermodynamic properties for applications in chemical industry via classical force fields.

PubMed

Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

2012-01-01

Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

NASA Astrophysics Data System (ADS)

Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-09-01

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

Quantum fluctuation theorems and power measurements

NASA Astrophysics Data System (ADS)

Prasanna Venkatesh, B.; Watanabe, Gentaro; Talkner, Peter

2015-07-01

Work in the paradigm of the quantum fluctuation theorems of Crooks and Jarzynski is determined by projective measurements of energy at the beginning and end of the force protocol. In analogy to classical systems, we consider an alternative definition of work given by the integral of the supplied power determined by integrating up the results of repeated measurements of the instantaneous power during the force protocol. We observe that such a definition of work, in spite of taking account of the process dependence, has different possible values and statistics from the work determined by the conventional two energy measurement approach (TEMA). In the limit of many projective measurements of power, the system’s dynamics is frozen in the power measurement basis due to the quantum Zeno effect leading to statistics only trivially dependent on the force protocol. In general the Jarzynski relation is not satisfied except for the case when the instantaneous power operator commutes with the total Hamiltonian at all times. We also consider properties of the joint statistics of power-based definition of work and TEMA work in protocols where both values are determined. This allows us to quantify their correlations. Relaxing the projective measurement condition, weak continuous measurements of power are considered within the stochastic master equation formalism. Even in this scenario the power-based work statistics is in general not able to reproduce qualitative features of the TEMA work statistics.

Jeans self gravitational instability of strongly coupled quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Prerana, E-mail: preranaiitd@rediffmail.com; Chhajlani, R. K.

2014-07-15

The Jeans self-gravitational instability is studied for quantum plasma composed of weakly coupled degenerate electron fluid and non-degenerate strongly coupled ion fluid. The formulation for such system is done on the basis of two fluid theory. The dynamics of weakly coupled degenerate electron fluid is governed by inertialess momentum equation. The quantum forces associated with the quantum diffraction effects and the quantum statistical effects act on the degenerate electron fluid. The strong correlation effects of ion are embedded in generalized viscoelastic momentum equation including the viscoelasticity and shear viscosities of ion fluid. The general dispersion relation is obtained using themore » normal mode analysis technique for the two regimes of propagation, i.e., hydrodynamic and kinetic regimes. The Jeans condition of self-gravitational instability is also obtained for both regimes, in the hydrodynamic regime it is observed to be affected by the ion plasma oscillations and quantum parameter while in the kinetic regime in addition to ion plasma oscillations and quantum parameter, it is also affected by the ion velocity which is modified by the viscosity generated compressional effects. The Jeans critical wave number and corresponding critical mass are also obtained for strongly coupled quantum plasma for both regimes.« less

Truncated Linear Statistics Associated with the Eigenvalues of Random Matrices II. Partial Sums over Proper Time Delays for Chaotic Quantum Dots

NASA Astrophysics Data System (ADS)

Grabsch, Aurélien; Majumdar, Satya N.; Texier, Christophe

2017-06-01

Invariant ensembles of random matrices are characterized by the distribution of their eigenvalues \\{λ _1,\\ldots ,λ _N\\}. We study the distribution of truncated linear statistics of the form \\tilde{L}=\\sum _{i=1}^p f(λ _i) with p

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

Topological photonics: an observation of Landau levels for optical photons

NASA Astrophysics Data System (ADS)

Schine, Nathan; Ryou, Albert; Sommer, Ariel; Simon, Jonathan

We present the first experimental realization of a bulk magnetic field for optical photons. By using a non-planar ring resonator, we induce an image rotation on each round trip through the resonator. This results in a Coriolis/Lorentz force and a centrifugal anticonfining force, the latter of which is cancelled by mirror curvature. Using a digital micromirror device to control both amplitude and phase, we inject arbitrary optical modes into our resonator. Spatial- and energy- resolved spectroscopy tracks photonic eigenstates as residual trapping is reduced, and we observe photonic Landau levels as the eigenstates become degenerate. We show that there is a conical geometry of the resulting manifold for photon dynamics and present a measurement of the local density of states that is consistent with Landau levels on a cone. While our work already demonstrates an integer quantum Hall material composed of photons, we have ensured compatibility with strong photon-photon interactions, which will allow quantum optical studies of entanglement and correlation in manybody systems including fractional quantum Hall fluids. This work was supported by DOE, DARPA, and AFOSR.

Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Greiner, Maximilian; Elts, Ekaterina; Schneider, Julian; Reuter, Karsten; Briesen, Heiko

2014-11-01

The CHARMM, general Amber and OPLS force fields are evaluated for their suitability in simulating the molecular dynamics of the dissolution of the hydrophobic, small-molecule active pharmaceutical ingredients aspirin, ibuprofen, and paracetamol in aqueous media. The force fields are evaluated by comparison with quantum chemical simulations or experimental references on the basis of the following capabilities: accurately representing intra- and intermolecular interactions, appropriately reproducing crystal lattice parameters, adequately describing thermodynamic properties, and the qualitative description of the dissolution behavior. To make this approach easily accessible for evaluating the dissolution properties of novel drug candidates in the early stage of drug development, the force field parameter files are generated using online resources such as the SWISS PARAM servers, and the software packages ACPYPE and Maestro. All force fields are found to reproduce the intermolecular interactions with a reasonable degree of accuracy, with the general Amber and CHARMM force fields showing the best agreement with quantum mechanical calculations. A stable crystal bulk structure is obtained for all model substances, except for ibuprofen, where the reproductions of the lattice parameters and observed crystal stability are considerably poor for all force fields. The heat of solution used to evaluate the solid-to-solution phase transitions is found to be in qualitative agreement with the experimental data for all combinations tested, with the results being quantitatively optimum for the general Amber and CHARMM force fields. For aspirin and paracetamol, stable crystal-water interfaces were obtained. The (100), (110), (011) and (001) interfaces of aspirin or paracetamol and water were simulated for each force field for 30 ns. Although generally expected as a rare event, in some of the simulations, dissolution is observed at 310 K and ambient pressure conditions.

Cavity cooling of an optically levitated submicron particle

PubMed Central

Kiesel, Nikolai; Blaser, Florian; Delić, Uroš; Grass, David; Kaltenbaek, Rainer; Aspelmeyer, Markus

2013-01-01

The coupling of a levitated submicron particle and an optical cavity field promises access to a unique parameter regime both for macroscopic quantum experiments and for high-precision force sensing. We report a demonstration of such controlled interactions by cavity cooling the center-of-mass motion of an optically trapped submicron particle. This paves the way for a light–matter interface that can enable room-temperature quantum experiments with mesoscopic mechanical systems. PMID:23940352

Bloch oscillations in the absence of a lattice

NASA Astrophysics Data System (ADS)

Meinert, Florian; Knap, Michael; Kirilov, Emil; Jag-Lauber, Katharina; Zvonarev, Mikhail B.; Demler, Eugene; Nägerl, Hanns-Christoph

2017-06-01

The interplay of strong quantum correlations and far-from-equilibrium conditions can give rise to striking dynamical phenomena. We experimentally investigated the quantum motion of an impurity atom immersed in a strongly interacting one-dimensional Bose liquid and subject to an external force. We found that the momentum distribution of the impurity exhibits characteristic Bragg reflections at the edge of an emergent Brillouin zone. Although Bragg reflections are typically associated with lattice structures, in our strongly correlated quantum liquid they result from the interplay of short-range crystalline order and kinematic constraints on the many-body scattering processes in the one-dimensional system. As a consequence, the impurity exhibits periodic dynamics, reminiscent of Bloch oscillations, although the quantum liquid is translationally invariant. Our observations are supported by large-scale numerical simulations.

Single quantum dot emission at telecom wavelengths from metamorphic InAs/InGaAs nanostructures grown on GaAs substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seravalli, L.; Trevisi, G.; Frigeri, P.

We report on the growth by molecular beam epitaxy and the study by atomic force microscopy and photoluminescence of low density metamorphic InAs/InGaAs quantum dots. subcritical InAs coverages allow to obtain 10{sup 8} cm{sup -2} dot density and metamorphic In{sub x}Ga{sub 1-x}As (x=0.15,0.30) confining layers result in emission wavelengths at 1.3 {mu}m. We discuss optimal growth parameters and demonstrate single quantum dot emission up to 1350 nm at low temperatures, by distinguishing the main exciton complexes in these nanostructures. Reported results indicate that metamorphic quantum dots could be valuable candidates as single photon sources for long wavelength telecom windows.

Interfacial properties at the organic-metal interface probed using quantum well states

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Wang, Chin-Yung; Hsu, Jer-Chia; Pan, Chih-Hao; Machida, Shin-ichi; Pi, Tun-Wen; Ishii, Hisao; Tang, S.-J.

2012-10-01

Using angle-resolved photoemission spectroscopy, we investigated the interfacial properties between the long-chain normal-alkane molecule n-CH3(CH2)42CH3 [tetratetracontane (TTC)] and uniform Ag films using the Ag quantum well states. The entire quantum well state energy band dispersions were observed to shift toward the Fermi level with increasing adsorption coverage of TTC up to 1 monolayer (ML). However, the energy shifts upon deposition of 1 ML of TTC are approximately inversely dependent on the Ag film thickness, indicating a quantum-size effect. In the framework of the pushback and image-force models, we applied the Bohr-Sommerfeld quantization rule with the modified Coulomb image potential for the phase shift at the TTC/Ag interface to extract the dielectric constant for 1 ML of TTC.

The Trial of Napoleon: A Case Study for Using Mock Trials.

ERIC Educational Resources Information Center

MacKay, Charles

2000-01-01

Describes a course entitled "The Trial of Napoleon Bonaparte" that focuses on a fictitious mock trial of Napoleon Bonaparte to answer the question: did Napoleon pervert or preserve the gain of the French Revolution? Discusses the strengths and weaknesses of the course. (CMK)

Ethics & the CEO. Panel discussion.

PubMed

Yuspeh, A; Ryan, M J; Dalton, J E; Tong, D A; Hofmann, P B

1998-01-20

When does a golden parachute become a bribe? How should an imperiled hospital serve both its mission and the interests of good business? H&HN put five executives on the spot with these questions, asking them to respond to a fictitious scenario inspired by today's headlines. Here's what they said.

Ethics in Government.

ERIC Educational Resources Information Center

Update on Law-Related Education, 1990

1990-01-01

Presents a lesson developed by the Center for Civic Education giving secondary students the opportunity to explore ethical issues in government from the perspective of corrective justice. Outlines role plays and other class activities based on a fictitious ethics scandal involving bribery. Identifies specific questions to be asked on issues of…

36 CFR 2.32 - Interfering with agency functions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... and rescue operations, wildlife management operations involving animals that pose a threat to public safety, law enforcement actions, and emergency operations that involve a threat to public safety or park... order and public safety. (3) False information. Knowingly giving a false or fictitious report or other...

36 CFR 1002.32 - Interfering with agency functions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... operations, wildlife management operations involving animals that pose a threat to public safety, law enforcement actions, and emergency operations that involve a threat to public safety or resources of the area... necessary to maintain order and public safety. (3) False information. Knowingly giving a false or fictitious...

Use of Time-Series, ARIMA Designs to Assess Program Efficacy.

ERIC Educational Resources Information Center

Braden, Jeffery P.; And Others

1990-01-01

Illustrates use of time-series designs for determining efficacy of interventions with fictitious data describing drug-abuse prevention program. Discusses problems and procedures associated with time-series data analysis using Auto Regressive Integrated Moving Averages (ARIMA) models. Example illustrates application of ARIMA analysis for…

Beach Street: Student's Book 2.

ERIC Educational Resources Information Center

Delaruelle, Susan

The student's textbook contains lessons in intermediate English based on a fictitious community in Australia and its inhabitants. Lessons focus on two types of interaction: those with an interpersonal motivation (e.g., casual conversations), and those with pragmatic motivation (e.g., buying and selling, seeking help). The casual conversations are…

Quantum Color

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lincoln, Don

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.

Quantum Chemical Investigations of the Mechanism of Cationic Polymerization.

DTIC Science & Technology

1980-10-15

of Naval Research I Code 260 Code AFRPL MKPA Arlingon, VA 22217 Edwards AFB, CA 93523 Attn: Mr. D. Siegel Attn: Dr. F. Roberto Office of Naval...495 Summer Street Bolling Air Force BaseBoston, MA 02210 Washington, DC 20332 Attn: Dr. L. Peebles Dr. A. Wood Air Force Office of 1~Scientific...Research 4 Office of Naval Research 1 Directorate of Aero- San Francisco Area Office space Sciences One HaITidie Plaza Suite 601 Bolling Air Force Base San

Coherent Two-Mode Dynamics of a Nanowire Force Sensor

NASA Astrophysics Data System (ADS)

Braakman, Floris R.; Rossi, Nicola; Tütüncüoglu, Gözde; Morral, Anna Fontcuberta i.; Poggio, Martino

2018-05-01

Classically coherent dynamics analogous to those of quantum two-level systems are studied in the setting of force sensing. We demonstrate quantitative control over the coupling between two orthogonal mechanical modes of a nanowire cantilever through measurement of avoided crossings as we deterministically position the nanowire inside an electric field. Furthermore, we demonstrate Rabi oscillations between the two mechanical modes in the strong-coupling regime. These results give prospects of implementing coherent two-mode control techniques for force-sensing signal enhancement.

Scenario design and basic analysis of the National Data Centre Preparedness Exercise 2013

NASA Astrophysics Data System (ADS)

Ross, Ole; Ceranna, Lars; Hartmann, Gernot; Gestermann, Nicolai; Bönneman, Christian

2014-05-01

The Comprehensive Nuclear-Test-Ban Treaty (CTBT) prohibits all kinds of nuclear explosions. For the detection of treaty violations the International Monitoring System (IMS) operates stations observing seismic, hydroacoustic, and infrasound signals as well as radioisotopes in the atmosphere. While the IMS data is collected, processed and technically analyzed in the International Data Center (IDC) of the CTBT-Organization, National Data Centers (NDC) provide interpretation and advice to their government concerning suspicious detections occurring in IMS data. NDC Preparedness Exercises (NPE) are regularly performed dealing with fictitious treaty violations to practice the combined analysis of CTBT verification technologies and for the mutual exchange of information between NDC and also with the IDC. The NPE2010 and NPE2012 trigger scenarios were based on selected seismic events from the Reviewed Event Bulletin (REB) serving as starting point for fictitious Radionuclide dispersion. The main task was the identification of the original REB event and the discrimination between earthquakes and explosions as source. The scenario design of NPE2013 differs from those of previous NPEs. The waveform event selection is not constrained to events in the REB. The exercise trigger is a combination of a tempo-spatial indication pointing to a certain waveform event and simulated radionuclide concentrations generated by forward Atmospheric Transport Modelling based on a fictitious release. For the waveform event the date (4 Sept. 2013) is given and the region is communicated in a map showing the fictitious state of "Frisia" at the Coast of the North Sea in Central Europe. The synthetic radionuclide detections start in Vienna (8 Sept, I-131) and Schauinsland (11 Sept, Xe-133) with rather low activity concentrations and are most prominent in Stockholm and Spitsbergen mid of September 2013. Smaller concentrations in Asia follow later on. The potential connection between the waveform and radionuclide evidence remains unclear. The verification task is to identify the waveform event and to investigate potential sources of the radionuclide findings. Finally the potential conjunction between the sources and the CTBT-relevance of the whole picture has to be evaluated. The overall question is whether requesting an On-Site-Inspection in "Frisia" would be justified. The poster presents the NPE2013 scenario and gives a basic analysis of the initial situation concerning both waveform detections and atmospheric dispersion conditions in Central Europe in early September 2013. The full NPE2013 scenario will be presented at the NDC Workshop mid of May 2014.

SCALAR MULTI-PASS ATOMIC MAGNETOMETER

DTIC Science & Technology

2017-08-01

primarily by atomic shot noise. Furthermore, the spectrum of quantum spin noise provides information on the time correlation between the spins and...the resulting light to be shot -noise-limited both with and without the polarizer in place. Newer Vixar VCSELs with internal gratings on output...described on inside pages STINFO COPY AIR FORCE RESEARCH LABORATORY SENSORS DIRECTORATE WRIGHT-PATTERSON AIR FORCE BASE, OH 45433-7320

Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics, and experiment.

PubMed

Sponer, Jiří; Sponer, Judit E; Mládek, Arnošt; Jurečka, Petr; Banáš, Pavel; Otyepka, Michal

2013-12-01

Base stacking is a major interaction shaping up and stabilizing nucleic acids. During the last decades, base stacking has been extensively studied by experimental and theoretical methods. Advanced quantum-chemical calculations clarified that base stacking is a common interaction, which in the first approximation can be described as combination of the three most basic contributions to molecular interactions, namely, electrostatic interaction, London dispersion attraction and short-range repulsion. There is not any specific π-π energy term associated with the delocalized π electrons of the aromatic rings that cannot be described by the mentioned contributions. The base stacking can be rather reasonably approximated by simple molecular simulation methods based on well-calibrated common force fields although the force fields do not include nonadditivity of stacking, anisotropy of dispersion interactions, and some other effects. However, description of stacking association in condensed phase and understanding of the stacking role in biomolecules remain a difficult problem, as the net base stacking forces always act in a complex and context-specific environment. Moreover, the stacking forces are balanced with many other energy contributions. Differences in definition of stacking in experimental and theoretical studies are explained. Copyright © 2013 Wiley Periodicals, Inc.

Casimir force-induced instability in freestanding nanotweezers and nanoactuators made of cylindrical nanowires

NASA Astrophysics Data System (ADS)

Farrokhabadi, Amin; Abadian, Naeimeh; Kanjouri, Faramarz; Abadyan, Mohamadreza

2014-05-01

The quantum vacuum fluctuation i.e., Casimir attraction can induce mechanical instability in ultra-small devices. Previous researchers have focused on investigating the instability in structures with planar or rectangular cross-section. However, to the best knowledge of the authors, no attention has been paid for modeling this phenomenon in the structures made of nanowires with cylindrical geometry. In this regard, present work is dedicated to simulate the Casimir force-induced instability of freestanding nanoactuator and nanotweezers made of conductive nanowires with circular cross-section. To compute the quantum vacuum fluctuations, two approaches i.e., the proximity force approximation (for small separations) and scattering theory approximation (for large separations), are considered. The Euler-beam model is employed, in conjunction with the size-dependent modified couple stress continuum theory, to derive governing equations of the nanostructures. The governing nonlinear equations are solved via three different approaches, i.e., using lumped parameter model, modified variation iteration method (MVIM) and numerical solution. The deflection of the nanowire from zero to the final stable position is simulated as the Casimir force is increased from zero to its critical value. The detachment length and minimum gap, which prevent the instability, are computed for both nanosystems.

Improved tests of extra-dimensional physics and thermal quantum field theory from new Casimir force measurements

NASA Astrophysics Data System (ADS)

Decca, R. S.; Fischbach, E.; Klimchitskaya, G. L.; Krause, D. E.; López, D.; Mostepanenko, V. M.

2003-12-01

We report new constraints on extra-dimensional models and other physics beyond the standard model based on measurements of the Casimir force between two dissimilar metals for separations in the range 0.2 1.2 μm. The Casimir force between a Au-coated sphere and a Cu-coated plate of a microelectromechanical torsional oscillator was measured statically with an absolute error of 0.3 pN. In addition, the Casimir pressure between two parallel plates was determined dynamically with an absolute error of ≈0.6 mPa. Within the limits of experimental and theoretical errors, the results are in agreement with a theory that takes into account the finite conductivity and roughness of the two metals. The level of agreement between experiment and theory was then used to set limits on the predictions of extra-dimensional physics and thermal quantum field theory. It is shown that two theoretical approaches to the thermal Casimir force which predict effects linear in temperature are ruled out by these experiments. Finally, constraints on Yukawa corrections to Newton’s law of gravity are strengthened by more than an order of magnitude in the range 56 330 nm.

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

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

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

Potentials of Mean Force With Ab Initio Mixed Hamiltonian Models of Solvation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dupuis, Michel; Schenter, Gregory K.; Garrett, Bruce C.

2003-08-01

We give an account of a computationally tractable and efficient procedure for the calculation of potentials of mean force using mixed Hamiltonian models of electronic structure where quantum subsystems are described with computationally intensive ab initio wavefunctions. The mixed Hamiltonian is mapped into an all-classical Hamiltonian that is amenable to a thermodynamic perturbation treatment for the calculation of free energies. A small number of statistically uncorrelated (solute-solvent) configurations are selected from the Monte Carlo random walk generated with the all-classical Hamiltonian approximation. Those are used in the averaging of the free energy using the mixed quantum/classical Hamiltonian. The methodology ismore » illustrated for the micro-solvated SN2 substitution reaction of methyl chloride by hydroxide. We also compare the potential of mean force calculated with the above protocol with an approximate formalism, one in which the potential of mean force calculated with the all-classical Hamiltonian is simply added to the energy of the isolated (non-solvated) solute along the reaction path. Interestingly the latter approach is found to be in semi-quantitative agreement with the full mixed Hamiltonian approximation.« less

Preservation of a T-Invariant Reductionist Scaffold in "effective" Intrinsically Irreversible Quantum Mechanics

NASA Astrophysics Data System (ADS)

Ne'Eman, Yuval

2003-08-01

The recently developed Irreversible Quantum Mechanics formalism describes physical reality both at the statistical and the particle levels and voices have been heard suggesting that it be used in fundamental physics. Two examples are sketched in which similar steps were taken and proved to be terrible errors: Aristotle's rejection of the vacuum because "nature does not tolerate it", replacing it by a law of force linear in velocity and Chew's rejection of Quantum Field Theory because "it is not unitary off-mass-shell". In Particle Physics, I suggest using the new representation as an "effective" picture without abandoning the canonical background.

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

PubMed

Thellamurege, Nandun M; Si, Dejun; Cui, Fengchao; Li, Hui

2014-05-07

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

Hexagonal boron nitride and water interaction parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

Optimal subsystem approach to multi-qubit quantum state discrimination and experimental investigation

NASA Astrophysics Data System (ADS)

Xue, ShiChuan; Wu, JunJie; Xu, Ping; Yang, XueJun

2018-02-01

Quantum computing is a significant computing capability which is superior to classical computing because of its superposition feature. Distinguishing several quantum states from quantum algorithm outputs is often a vital computational task. In most cases, the quantum states tend to be non-orthogonal due to superposition; quantum mechanics has proved that perfect outcomes could not be achieved by measurements, forcing repetitive measurement. Hence, it is important to determine the optimum measuring method which requires fewer repetitions and a lower error rate. However, extending current measurement approaches mainly aiming at quantum cryptography to multi-qubit situations for quantum computing confronts challenges, such as conducting global operations which has considerable costs in the experimental realm. Therefore, in this study, we have proposed an optimum subsystem method to avoid these difficulties. We have provided an analysis of the comparison between the reduced subsystem method and the global minimum error method for two-qubit problems; the conclusions have been verified experimentally. The results showed that the subsystem method could effectively discriminate non-orthogonal two-qubit states, such as separable states, entangled pure states, and mixed states; the cost of the experimental process had been significantly reduced, in most circumstances, with acceptable error rate. We believe the optimal subsystem method is the most valuable and promising approach for multi-qubit quantum computing applications.

Casimir effect for perfect electromagnetic conductors (PEMCs): a sum rule for attractive/repulsive forces

NASA Astrophysics Data System (ADS)

Rode, Stefan; Bennett, Robert; Yoshi Buhmann, Stefan

2018-04-01

We discuss the Casimir effect for boundary conditions involving perfect electromagnetic conductors, which interpolate between perfect electric conductors and perfect magnetic conductors. Based on the corresponding reciprocal Green’s tensor we construct the Green’s tensor for two perfectly reflecting plates with magnetoelectric coupling (non-reciprocal media) within the framework of macroscopic quantum electrodynamics. We calculate the Casimir force between two arbitrary perfect electromagnetic conductor plates, resulting in a universal analytic expression that connects the attractive Casimir force with the repulsive Boyer force. We relate the results to a duality symmetry of electromagnetism.

34 CFR 33.2 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... statement: (a) Has actual knowledge that the claim or statement is false, fictitious, or fraudulent; (b... administrative enforcement action under this part, and that he or she has the right to representation by counsel or to self-representation. (Authority: 31 U.S.C. 3803(g)(2)(F)) Reviewing official means the General...

34 CFR 33.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... statement: (a) Has actual knowledge that the claim or statement is false, fictitious, or fraudulent; (b... administrative enforcement action under this part, and that he or she has the right to representation by counsel or to self-representation. (Authority: 31 U.S.C. 3803(g)(2)(F)) Reviewing official means the General...

A Critical Evaluation of Academic Internal Audit

ERIC Educational Resources Information Center

Blackmore, Jacqueline Ann

2004-01-01

This account of internal audit is set within the context of higher education in the UK and a fictitiously named Riverbank University. The study evaluates the recent introduction of "Internal Academic Audit" to the University and compares the process with that of the internationally recognized ISO 19011 Guidelines for Auditing Quality…

Classroom Teacher's Idea Notebook.

ERIC Educational Resources Information Center

Blake, Norv; And Others

1988-01-01

Offers activities for high school and middle school classrooms. First activity deals with war crimes by projecting fictitious Soviet fighting in Afghanistan into the story of William Calley in Vietnam. Second activity uses the Underground Railroad during the U.S. Civil War in an interdisciplinary approach. Third activity is a self-discovery…

Lord Kelvin and the Age-of-the-Earth Debate: A Dramatization.

ERIC Educational Resources Information Center

Stinner, Art; Tecihman, Jurgen

2003-01-01

Presents a dramatization of a fictitious debate about the age of the earth that takes place at the Royal Institution, London, England, in the year 1872 among Sir William Thomson, T.H. Huxley, Sir Charles Lyell, and Hermann von Helmholtz. (Contains 17 references.) (Author/YDS)

Processes and Knowledge in Designing Instruction.

ERIC Educational Resources Information Center

Greeno, James G.; And Others

Results from a study of problem solving in the domain of instructional design are presented. Subjects were eight teacher trainees who were recent graduates of or were enrolled in the Stanford Teacher Education Program at Stanford University (California). Subjects studied a computer-based tutorial--the VST2000--about a fictitious vehicle. The…

Artificial Intelligence in a German Adventure Game: Spion in PROLOG.

ERIC Educational Resources Information Center

Molla, Steven R.; And Others

1988-01-01

Spion, an adventure game for intermediate and advanced college German students, requires players to communicate with a fictitious agent in complete, correct German sentences. The spy game was written in PROLOG, runs on an IBM-PC, and is available at no cost for noncommercial purposes. (Author/CB)

The Vocational-Liberal Arts Controversy: Looking Backwards.

ERIC Educational Resources Information Center

Miles, Sue L.

The liberal arts-vocational education controversy is examined in this article through a series of fictitious letters based on historical facts that present the thoughts of key educational personalities regarding the community college's role in providing vocational education and liberal arts education. Part I, which takes the form of a letter and…

Breezy Power: From Wind to Energy

ERIC Educational Resources Information Center

Claymier, Bob

2009-01-01

This lesson combines the science concepts of renewable energy and producing electricity with the technology concepts of design, constraints, and technology's impact on the environment. Over five class periods, sixth-grade students "work" for a fictitious power company as they research wind as an alternative energy source and design and test a…

Murder They Wrote. A Cross-Curricular Cooperative Learning Experience.

ERIC Educational Resources Information Center

Gaither, Linda

This document contains a cross-curricular cooperative learning experience that is designed to give high school students career and technical educational experiences in the areas of forensic sciences and criminalistics by doing the forensic work to "solve" a fictitious murder. The activities included in the cooperative learning experience…

77 FR 65631 - Retrospective Review Under E.O. 13563: Seamen's Claims; Admiralty Extension Act Claims; and...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-30

... and all other penalty provisions for making false, fictitious, or fraudulent claims, statements or...'s knowledge, information, and belief. If the person's signature does not include the first name... the claimant's knowledge, information, and belief. If the person's signature does not include the...

A More Perfect Commodity: Bottled Water, Global Accumulation, and Local Contestation

ERIC Educational Resources Information Center

Jaffee, Daniel; Newman, Soren

2013-01-01

Bottled water sits at the intersection of debates regarding the social and environmental effects of the commodification of nature and the ways neoliberal globalization alters the provision of public services. Utilizing Polanyi's concept of fictitious commodities and Harvey's work on accumulation by dispossession, this article traces bottled…

Problem-Solving Test: Restriction Endonuclease Mapping

ERIC Educational Resources Information Center

Szeberenyi, Jozsef

2011-01-01

The term "restriction endonuclease mapping" covers a number of related techniques used to identify specific restriction enzyme recognition sites on small DNA molecules. A method for restriction endonuclease mapping of a 1,000-basepair (bp)-long DNA molecule is described in the fictitious experiment of this test. The most important fact needed to…

JPRS Report, Soviet Union: Political Affairs

DTIC Science & Technology

1988-02-23

conflicts and injustices. The system of "artistic coun- cils," "ratings," "authorization of lyrics ," etc., is based exclusively "on a subjective...its court essay , "A Fictitious Marriage and a Funeral Dress," told of this instance: S. Nevya- domskaya, a resident of Ordzhonikidze, having regis

Students' Conceptualisations of Function Revealed through Definitions and Examples

ERIC Educational Resources Information Center

Ayalon, Michal; Watson, Anne; Lerman, Steve

2017-01-01

This study aims to explore the conceptualisations of function that some students express when they are responding to fictitious students' statements about functions. We also asked them what is meant by "function" and many voluntarily used examples in their responses. The task was developed in collaboration with teachers from two…

"ELI"--The Educational Futures Game.

ERIC Educational Resources Information Center

Mahoney, V. L. Mike; Grantham, Lex

This report describes ELI, a computer-based educational game that gives participants, as citizens of fictitious cities, the opportunity to examine a variety of typical community issues relating to education within the context of broader city and regional problems. After a brief introduction, the game structure is described, including the setting…

Transportation Demand Management Planning At Multi-Tenant Buildings, An Example Of Tdm Planning During Project

DOT National Transportation Integrated Search

1988-09-01

THIS GUIDE FOR DEVELOPERS, BUILDING OWNERS AND BUILDING MANAGERS IS ONE IN A SERIES OF SAMPLES OF TDM PLANS THAT ILLUSTRATE THE DESIGN AND PROPOSED APPLICATION OF TDM STRATEGIES. THIS SAMPLE PLAN WAS PREPARED FOR A FICTITIOUS BUILDING MANAGER NEAR DO...

A Communication Skills Program Model. Rural Isolated Schools Program.

ERIC Educational Resources Information Center

Southeastern Education Lab., Atlanta, GA.

Contents of this report on a fictitiously named (Harold County) project, prepared as a guide in applying for Title III ESEA funding consideration, are in five parts. Part I projects basic ESEA statistical information, including budget, school enrollment, project participation, staff members engaged, personnel for administration and implementation…

Los Dos Mundos: Rural Mexican Americans, Another America.

ERIC Educational Resources Information Center

Baker, Richard

This book explores race relations between Mexican Americans and Anglo Americans in "Middlewest," a fictitious name for an actual rural Idaho community with the highest proportion of Mexican Americans in the state. Many Mexican Americans in this predominantly agricultural area are current or former migrant workers. The first chapter…

Are Future Teachers Ready to Embrace Mathematical Inquiry?

ERIC Educational Resources Information Center

Acosta, Daniel

2014-01-01

This article describes a project inspired by Liping Ma's "Exploring New Knowledge" in which future 7-12 grade mathematics teachers enrolled in a fall 2013 capstone course at a typical regional state university were assigned fictitious student conjectures. These future teachers (all current high school mathematics teachers) were…

Beach Street: Teacher's Book 2.

ERIC Educational Resources Information Center

Delaruelle, Susan

The teacher's guide contains lessons in intermediate English based on a fictitious community in Australia and its inhabitants. Lessons focus on two types of interaction: those with an interpersonal motivation (e.g., casual conversations), and those with pragmatic motivation (e.g., buying and selling, seeking help). The teacher's book provides a…

Disability Discrimination in Higher Education: Analyzing the Quality of Counseling Services

ERIC Educational Resources Information Center

Deuchert, Eva; Kauer, Lukas; Liebert, Helge; Wuppermann, Carl

2017-01-01

We conduct a field experiment to analyze barriers disabled students face when entering higher education institutions. Fictitious high-school graduates request information regarding the admission process and special accommodations to ease studying. Potential applicants randomly reveal one of four impairment types. Response rates are similar for all…

7 CFR 795.14 - Changes in farming operations.

Code of Federal Regulations, 2010 CFR

2010-01-01

... existing under law, to divide, sell, transfer, rent, or lease his or her property if such division, sale, transfer, rental arrangement, or lease is legally binding as between the parties thereto. However, any document representing a division, sale, transfer, rental arrangement, or lease which is fictitious or not...

What Does Financial Literacy Training Teach Us?

ERIC Educational Resources Information Center

Carlin, Bruce Ian; Robinson, David T.

2012-01-01

The authors use data from a finance-related theme park to explore how financial education changes investment, financing, and consumer behavior. Students were assigned fictitious life situations and asked to create household budgets. Some students received a 19-hour financial literacy curriculum before going to the park, and some did not. After…

Educating Native Students: Inspiring Future Leaders.

ERIC Educational Resources Information Center

Lee, Tiffany

2003-01-01

A 7-week summer program for college-bound American Indian students prepares them for college and trains them to become leaders. Through role playing a fictitious Native tribe, students encounter realistic dilemmas similar to those facing tribal governments and realize that tribal leaders' decisions involve many social and political issues…

The ALAN Review. Winter 1986.

ERIC Educational Resources Information Center

Reed, Arthea, Ed.

1986-01-01

Intended for junior or senior high school English teachers, articles and features in this journal issue focus on young adult literature and the adolescent audience. The first article, Kevin Major's "The Truth about My Fictitious Friends," describes the genesis of the author's fiction writing for the Newfoundland audience, and is followed…

19 CFR 351.405 - Calculation of normal value based on constructed value.

Code of Federal Regulations, 2010 CFR

2010-04-01

... value. 351.405 Section 351.405 Customs Duties INTERNATIONAL TRADE ADMINISTRATION, DEPARTMENT OF COMMERCE... constructed value as the basis for normal value where: neither the home market nor a third country market is... a fictitious market are disregarded; no contemporaneous sales of comparable merchandise are...

The Economics of van der Waals Force Engineering

NASA Astrophysics Data System (ADS)

Pinto, Fabrizio

2008-01-01

As micro-electro-mechanical system (MEMS) fabrication continues on an ever-decreasing scale, new technological challenges must be successfully negotiated if Moore's Law is to be an even approximately valid model of the future of device miniaturization. Among the most significant obstacles is the existence of strong surface forces related to quantum mechanical van der Waals interatomic interactions, which rapidly diverge as the distance between any two neutral boundaries decreases. The van der Waals force is a contributing factor in several device failures and limitations, including, for instance, stiction and oscillator non-linearities. In the last decade, however, it has been conclusively shown that van der Waals forces are not just a MEMS limitation but can be engineered in both magnitude and sign so as to enable classes of proprietary inventions which either deliver novel capabilities or improve upon existing ones. The evolution of van der Waals force research from an almost exclusively theoretical field in quantum-electro-dynamics to an enabling nanotechnology discipline represents a useful example of the ongoing paradigm shift from government-centered to private-capital funded R&D in cutting-edge physics leading to potentially profitable products. In this paper, we discuss the reasons van der Waals force engineering may lead to the creation of thriving markets both in the short and medium terms by highlighting technical challenges that can be competitively addressed by this novel approach. We also discuss some notable obstacles to the cultural transformation of the academic research community required for the emergence of a functional van der Waals force engineering industry worldwide.

Lower limit to the scale of an effective quantum theory of gravitation.

PubMed

Caldwell, R R; Grin, Daniel

2008-01-25

An effective quantum theory of gravitation in which gravity weakens at energies higher than approximately 10(-3) eV is one way to accommodate the apparent smallness of the cosmological constant. Such a theory predicts departures from the Newtonian inverse-square force law on distances below approximately 0.05 mm. However, it is shown that this modification also leads to changes in the long-range behavior of gravity and is inconsistent with observed gravitational lenses.

Quantum information processing using quasiclassical electromagnetic interactions between qubits and electrical resonators

NASA Astrophysics Data System (ADS)

Kerman, Andrew

2013-03-01

Electrical resonators are widely used in quantum information processing with any qubits that are manipulated via electromagnetic interactions. In most cases they are engineered to interact with qubits via real or virtual exchange of (typically microwave) photons, and the resonator must therefore have both a high quality factor and strong quantum fluctuations, corresponding to the strong-coupling limit of cavity QED. Although great strides in the control of quantum information have been made using this so-called ``circuit QED'' architecture, it also comes with some important disadvantages. In this talk, we discuss a new paradigm for coupling qubits electromagnetically via resonators, in which the qubits do not exchange photons with the resonator, but instead exert quasi-classical, effective ``forces'' on it. We show how this type of interaction is similar to that induced between the internal state of a trapped atomic ion and its center-of-mass motion by the photon recoil momentum, and that the resulting entangling operations are insensitive both to the state of the resonator and to its quality factor. The methods we describe are applicable to a variety of qubit-resonator systems, including superconducting and semiconducting solid-state qubits, and trapped molecular ions. This work is sponsored by the ASDR&E under Air Force Contract #FA8721-05-C-0002. Opinions, interpretations, recommendations and conclusions are those of the authors and are not necessarily endorsed by the United States Government.

A parametric symmetry breaking transducer

NASA Astrophysics Data System (ADS)

Eichler, Alexander; Heugel, Toni L.; Leuch, Anina; Degen, Christian L.; Chitra, R.; Zilberberg, Oded

2018-06-01

Force detectors rely on resonators to transduce forces into a readable signal. Usually, these resonators operate in the linear regime and their signal appears amidst a competing background comprising thermal or quantum fluctuations as well as readout noise. Here, we demonstrate a parametric symmetry breaking transduction method that leads to a robust nonlinear force detection in the presence of noise. The force signal is encoded in the frequency at which the system jumps between two phase states which are inherently protected against phase noise. Consequently, the transduction effectively decouples from readout noise channels. For a controlled demonstration of the method, we experiment with a macroscopic doubly clamped string. Our method provides a promising paradigm for high-precision force detection.

Soliton Gases and Generalized Hydrodynamics

NASA Astrophysics Data System (ADS)

Doyon, Benjamin; Yoshimura, Takato; Caux, Jean-Sébastien

2018-01-01

We show that the equations of generalized hydrodynamics (GHD), a hydrodynamic theory for integrable quantum systems at the Euler scale, emerge in full generality in a family of classical gases, which generalize the gas of hard rods. In this family, the particles, upon colliding, jump forward or backward by a distance that depends on their velocities, reminiscent of classical soliton scattering. This provides a "molecular dynamics" for GHD: a numerical solver which is efficient, flexible, and which applies to the presence of external force fields. GHD also describes the hydrodynamics of classical soliton gases. We identify the GHD of any quantum model with that of the gas of its solitonlike wave packets, thus providing a remarkable quantum-classical equivalence. The theory is directly applicable, for instance, to integrable quantum chains and to the Lieb-Liniger model realized in cold-atom experiments.

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.

PubMed

Law, Yu Kay; Hassanali, Ali A

2015-11-05

In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT). Molecular dynamics simulations of the hydrated DNA base are peformed using an empirical force field, Born-Oppenheimer ab initio molecular dynamics (AIMD), and finally path-integral AIMD to understand the role of the underlying electronic potential, solvation, and nuclear quantum vibrations on the absorption spectra. It is shown that the conformational distributions, including hydrogen bonding interactions, are perturbed by the inclusion of nuclear quantum effects, leading to significant changes in the total charge and dipole fluctuations of the DNA base. The calculated absorption spectra using the different sampling protocols shows that the inclusion of nuclear quantum effects causes a significant broadening and red shift of the spectra bringing it into closer agreement with experiments.

Near-field levitated quantum optomechanics with nanodiamonds

NASA Astrophysics Data System (ADS)

Juan, M. L.; Molina-Terriza, G.; Volz, T.; Romero-Isart, O.

2016-08-01

We theoretically show that the dipole force of an ensemble of quantum emitters embedded in a dielectric nanosphere can be exploited to achieve near-field optical levitation. The key ingredient is that the polarizability from the ensemble of embedded quantum emitters can be larger than the bulk polarizability of the sphere, thereby enabling the use of repulsive optical potentials and consequently the levitation using optical near fields. In levitated cavity quantum optomechanics, this could be used to boost the single-photon coupling by combining larger polarizability to mass ratio, larger field gradients, and smaller cavity volumes while remaining in the resolved sideband regime and at room temperature. A case study is done with a nanodiamond containing a high density of silicon-vacancy color centers that is optically levitated in the evanescent field of a tapered nanofiber and coupled to a high-finesse microsphere cavity.

Scanning gate imaging of two coupled quantum dots in single-walled carbon nanotubes.

PubMed

Zhou, Xin; Hedberg, James; Miyahara, Yoichi; Grutter, Peter; Ishibashi, Koji

2014-12-12

Two coupled single wall carbon nanotube quantum dots in a multiple quantum dot system were characterized by using a low temperature scanning gate microscopy (SGM) technique, at a temperature of 170 mK. The locations of single wall carbon nanotube quantum dots were identified by taking the conductance images of a single wall carbon nanotube contacted by two metallic electrodes. The single electron transport through single wall carbon nanotube multiple quantum dots has been observed by varying either the position or voltage bias of a conductive atomic force microscopy tip. Clear hexagonal patterns were observed in the region of the conductance images where only two sets of overlapping conductance rings are visible. The values of coupling capacitance over the total capacitance of the two dots, C(m)/C(1(2)) have been extracted to be 0.21 ∼ 0.27 and 0.23 ∼ 0.28, respectively. In addition, the interdot coupling (conductance peak splitting) has also been confirmed in both conductance image measurement and current-voltage curves. The results show that a SGM technique enables spectroscopic investigation of coupled quantum dots even in the presence of unexpected multiple quantum dots.

Coupled Qubits for Next Generation Quantum Annealing: Improving Coherence

NASA Astrophysics Data System (ADS)

Weber, Steven; Samach, Gabriel; Hover, David; Rosenberg, Danna; Yoder, Jonilyn; Kim, David K.; Kerman, Andrew; Oliver, William D.

Quantum annealing is an optimization technique which potentially leverages quantum tunneling to enhance computational performance. Existing quantum annealers use superconducting flux qubits with short coherence times, limited primarily by the use of large persistent currents. Here, we examine an alternative approach, using flux qubits with smaller persistent currents and longer coherence times. We demonstrate tunable coupling, a basic building-block for quantum annealing, between two such qubits. Furthermore, we characterize qubit coherence as a function of coupler setting and investigate the effect of flux noise in the coupler loop on qubit coherence. Our results provide insight into the available design space for next-generation quantum annealers with improved coherence. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA) and by the Assistant Secretary of Defense for Research & Engineering 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.

Practical Quantum Realization of the Ampere from the Elementary Charge

NASA Astrophysics Data System (ADS)

Brun-Picard, J.; Djordjevic, S.; Leprat, D.; Schopfer, F.; Poirier, W.

2016-10-01

One major change of the future revision of the International System of Units is a new definition of the ampere based on the elementary charge e . Replacing the former definition based on Ampère's force law will allow one to fully benefit from quantum physics to realize the ampere. However, a quantum realization of the ampere from e , accurate to within 10-8 in relative value and fulfilling traceability needs, is still missing despite the many efforts made for the development of single-electron tunneling devices. Starting again with Ohm's law, applied here in a quantum circuit combining the quantum Hall resistance and Josephson voltage standards with a superconducting cryogenic amplifier, we report on a practical and universal programmable quantum current generator. We demonstrate that currents generated in the milliampere range are accurately quantized in terms of e fJ (fJ is the Josephson frequency) with measurement uncertainty of 10-8. This new quantum current source, which is able to deliver such accurate currents down to the microampere range, can greatly improve the current measurement traceability, as demonstrated with the calibrations of digital ammeters. In addition, it opens the way to further developments in metrology and in fundamental physics, such as a quantum multimeter or new accurate comparisons to single-electron pumps.

Controlling the thermoelectric effect by mechanical manipulation of the electron's quantum phase in atomic junctions.

PubMed

Aiba, Akira; Demir, Firuz; Kaneko, Satoshi; Fujii, Shintaro; Nishino, Tomoaki; Tsukagoshi, Kazuhito; Saffarzadeh, Alireza; Kirczenow, George; Kiguchi, Manabu

2017-08-11

The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum interference of electrons that pass through the junction multiple times after being scattered by the surrounding defects. Here we report successfully tuning this quantum interference and thus controlling the magnitude and sign of the thermoelectric voltage by applying a mechanical force that deforms the junction. The observed switching of the thermoelectric voltage is reversible and can be cycled many times. Our ab initio and semi-empirical calculations elucidate the detailed mechanism by which the quantum interference is tuned. We show that the applied strain alters the quantum phases of electrons passing through the narrowest part of the junction and hence modifies the electronic quantum interference in the device. Tuning the quantum interference causes the energies of electronic transport resonances to shift, which affects the thermoelectric voltage. These experimental and theoretical studies reveal that Au atomic junctions can be made to exhibit both positive and negative thermoelectric voltages on demand, and demonstrate the importance and tunability of the quantum interference effect in the atomic-scale metal nanostructures.

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths ofmore » the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.« less

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.

PubMed

Erba, Alessandro; Caglioti, Dominique; Zicovich-Wilson, Claudio Marcelo; Dovesi, Roberto

2017-02-15

Two alternative approaches for the quantum-mechanical calculation of the nuclear-relaxation term of elastic and piezoelectric tensors of crystalline materials are illustrated and their computational aspects discussed: (i) a numerical approach based on the geometry optimization of atomic positions at strained lattice configurations and (ii) a quasi-analytical approach based on the evaluation of the force- and displacement-response internal-strain tensors as combined with the interatomic force-constant matrix. The two schemes are compared both as regards their computational accuracy and performance. The latter approach, not being affected by the many numerical parameters and procedures of a typical quasi-Newton geometry optimizer, constitutes a more reliable and robust mean to the evaluation of such properties, at a reduced computational cost for most crystalline systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Strain-induced fundamental optical transition in (In,Ga)As/GaP quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robert, C., E-mail: cedric.robert@insa-rennes.fr, E-mail: cedric.robert@tyndall.ie; Pedesseau, L.; Cornet, C.

The nature of the ground optical transition in an (In,Ga)As/GaP quantum dot is thoroughly investigated through a million atoms supercell tight-binding simulation. Precise quantum dot morphology is deduced from previously reported scanning-tunneling-microscopy images. The strain field is calculated with the valence force field method and has a strong influence on the confinement potentials, principally, for the conduction band states. Indeed, the wavefunction of the ground electron state is spatially confined in the GaP matrix, close to the dot apex, in a large tensile strain region, having mainly Xz character. Photoluminescence experiments under hydrostatic pressure strongly support the theoretical conclusions.

Quantum Stat Mech in a Programmable Spin Chain of Trapped Ions

NASA Astrophysics Data System (ADS)

Monroe, Christopher

2017-04-01

Trapped atomic ions are a versatile and very clean platform for the quantum programming of interacting spin models and the study of quantum nonequilibrium phenomena. When spin-dependent optical dipole forces are applied to a collection of trapped ions, an effective long-range quantum magnetic interaction arises, with reconfigurable and tunable graphs. Following earlier work on many-body spectroscopy and quench dynamics, we have recently studied many body non-thermalization processes in this system. Frustrated Hamiltonian dynamics can lead to prethermalization, and by adding programmable disorder between the sites, we have observed the phenomenon of many body localization (MBL). Finally, by applying a periodically driven Floquet Hamiltonian tempered by MBL, we report the observation of a discrete ``time crystal'' in the stable appearance of a subharmonic response of the system to the periodic drive. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, the IARPA LogiQ Program, and the NSF Physics Frontier Center at JQI.

Room temperature single photon source using fiber-integrated hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Vogl, Tobias; Lu, Yuerui; Lam, Ping Koy

2017-07-01

Single photons are a key resource for quantum optics and optical quantum information processing. The integration of scalable room temperature quantum emitters into photonic circuits remains to be a technical challenge. Here we utilize a defect center in hexagonal boron nitride (hBN) attached by Van der Waals force onto a multimode fiber as a single photon source. We perform an optical characterization of the source in terms of spectrum, state lifetime, power saturation and photostability. A special feature of our source is that it allows for easy switching between fiber-coupled and free space single photon generation modes. In order to prove the quantum nature of the emission we measure the second-order correlation function {{g}(2)}≤ft(τ \\right) . For both fiber-coupled and free space emission, the {{g}(2)}≤ft(τ \\right) dips below 0.5 indicating operation in the single photon regime. The results so far demonstrate the feasibility of 2D material single photon sources for scalable photonic quantum information processing.

Accelerated and Airy-Bloch oscillations

NASA Astrophysics Data System (ADS)

Longhi, Stefano

2016-09-01

A quantum particle subjected to a constant force undergoes an accelerated motion following a parabolic path, which differs from the classical motion just because of wave packet spreading (quantum diffusion). However, when a periodic potential is added (such as in a crystal) the particle undergoes Bragg scattering and an oscillatory (rather than accelerated) motion is found, corresponding to the famous Bloch oscillations (BOs). Here, we introduce an exactly-solvable quantum Hamiltonian model, corresponding to a generalized Wannier-Stark Hamiltonian Ĥ, in which a quantum particle shows an intermediate dynamical behavior, namely an oscillatory motion superimposed to an accelerated one. Such a novel dynamical behavior is referred to as accelerated BOs. Analytical expressions of the spectrum, improper eigenfunctions and propagator of the generalized Wannier-Stark Hamiltonian Ĥ are derived. Finally, it is shown that acceleration and quantum diffusion in the generalized Wannier-Stark Hamiltonian are prevented for Airy wave packets, which undergo a periodic breathing dynamics that can be referred to as Airy-Bloch oscillations.

Effects of Shape and Strain Distribution of Quantum Dots on Optical Transition in the Quantum Dot Infrared Photodetectors

PubMed Central

2008-01-01

We present a systemic theoretical study of the electronic properties of the quantum dots inserted in quantum dot infrared photodetectors (QDIPs). The strain distribution of three different shaped quantum dots (QDs) with a same ratio of the base to the vertical aspect is calculated by using the short-range valence-force-field (VFF) approach. The calculated results show that the hydrostatic strain ɛHvaries little with change of the shape, while the biaxial strain ɛBchanges a lot for different shapes of QDs. The recursion method is used to calculate the energy levels of the bound states in QDs. Compared with the strain, the shape plays a key role in the difference of electronic bound energy levels. The numerical results show that the deference of bound energy levels of lenslike InAs QD matches well with the experimental results. Moreover, the pyramid-shaped QD has the greatest difference from the measured experimental data. PMID:20596318

Nothing From Everything- A Unified Theory

NASA Astrophysics Data System (ADS)

Mehra, Vijay Kumar

2016-07-01

Nothing From Everything-A Unified Theory is a philosophical insight into principles of nature through principle of complementary spontaneity and principle of vertical continuity. This work is intended to explain various cosmological phenomena in light of behaviour of particles in range of their respective and relative speed of light. This theory explains creation of Universe from nothing or zero spacetime through scalar energy field collapsing into Higgs field resulting into giving mass to various particles. The energy particles taking origin from nothing while moving away from zero space-time would create space-time of their own order because energy/matter needs space to exist. The particles while moving away from zero space-time would end up in breaking symmetry of matter/energy at their mass infinity (highest possible mass of any particle, which is function of speed of spin). This break in symmetry would lead to curving of particles upon themselves and hence would lead to creation of antiparticles going back in time towards zero spacetime. Therefore the Universe could have been created by alternate layers of particles and antiparticles and also alternate layers of matter and antimatter with decelerating speed of light, which would lead to creation a closed and flat Universe. With increase in mass of Universe (creation of more and more Universe's matter from nothing), the gravitational force of Universe is bound to increase and hence with quantum by quantum increase in gravity, it would apply brakes on relative speed of photon/light out of its reference frame or designated space and hence speed of photon would decrease. If closed and flat Universe was created with decelerating speed of light, then such Universe is bound to contract back with accelerating speed of light which would have inverse impact on gravitational constant across various spacetime zones of Universe. And hence mass bodies would drift away spontaneously purely on basis and proportional to distance square between mass bodies with accelerating speed of light, but in actual such Universe would be contracting rather than expanding. Furthermore, this theory explains how particles (when moving away from zero space-time) acquire spin, whose force vector acts centrifugally and neutralizes the quantum gravitational force of particle which acts centripetally. While in case of antiparticles both spin force and gravitational force acts towards centre of particles and they are bound to create singularity of zero spacetime. This theory further explains motion of photon/anti-photon in light of space displacement. The time is nothing but is a measure of rate of space displacement. Where there is no space displacement, there is no time. Any force, like gravity, which acts against space displacement must act against time and hence such forces would lead to slowing of time. This theory further explains about curvature of space-time, relative existence of time orders across Universe, black holes including atomic black holes, other Universes, virtual Universe, time travel, existence of life on other planets, numbers of Universe which govern dynamics of Universe, quantum of Universe i.e. existence of particle-antiparticle in space-time and relation of particles with Higgs field, origin of spin and charge of particles, reason for uncertainty principle and Pauli's exclusion principle, space-time dimensions, and other relevant topics of Astrophysics and quantum Physics.

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.

Quantum Color

ScienceCinema

Lincoln, Don

2018-01-16

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.

Composition and conductance distributions of single GeSi quantum rings studied by conductive atomic force microscopy combined with selective chemical etching.

PubMed

Lv, Y; Cui, J; Jiang, Z M; Yang, X J

2013-02-15

Atomic force microscopy imaging combined with selective chemical etching is employed to quantitatively investigate three-dimensional (3D) composition distributions of single GeSi quantum rings (QRs). In addition, the 3D quantitative composition distributions and the corresponding conductance distributions are simultaneously obtained on the same single GeSi QRs by conductive atomic force microscopy combined with selective chemical etching, allowing us to investigate the correlations between the conductance and composition distributions of single QRs. The results show that the QRs' central holes have higher Ge content, but exhibit lower conductance, indicating that the QRs' conductance distribution is not consistent with their composition distribution. By comparing the topography, composition and conductance profiles of the same single QRs before and after different etching processes, it is found that the conductance distributions of GeSi QRs do not vary with the change of composition distribution. Instead, the QRs' conductance distributions are found to be consistent with their topographic shapes, which can be supposed to be due to the shape determined electronic structures.

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

NASA Astrophysics Data System (ADS)

Chen, Chen; Arntsen, Christopher; Voth, Gregory A.

2017-10-01

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

Learning a force field for the martensitic phase transformation in Zr

NASA Astrophysics Data System (ADS)

Zong, Hongxiang; Pilania, Ghanshyam; Ramprasad, Rampi; Lookman, Turab

Atomic simulations provide an effective means to understand the underlying physics of martensitic transformations under extreme conditions. However, this is still a challenge for certain phase transforming metals due to the lack of an accurate classical force field. Quantum molecular dynamics (QMD) simulations are accurate but expensive. During the course of QMD simulations, similar configurations are constantly visited and revisited. Machine Learning can effectively learn from past visits and, therefore, eliminate such redundancies. In this talk, we will discuss the development of a hybrid ML-QMD method in which on-demand, on-the-fly quantum mechanical (QM) calculations are performed to accelerate calculations of interatomic forces at much lower computational costs. Using Zirconium as a model system for which accurate atomisctic potentials are currently unvailable we will demonstrate the feasibility and effectiveness of our approach. Specifically, the computed structural phase transformation behavior within the ML-QMD approach will be compared with available experimental results. Furthermore, results on phonons, stacking fault energies, and activation barriers for the homogeneous martensitic transformation in Zr will be presented.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

Reversible quantum heat engines for electrons

NASA Astrophysics Data System (ADS)

Linke, Heiner; Humphrey, Tammy E.; Newbury, Richard; Taylor, Richard P.

2002-03-01

Brownian heat engines use local temperature gradients in asymmetric potentials to move particles against an external force. The energy efficiency of such machines is generally limited by irreversible heat flow carried by particles that make contact with different heat baths. Here we show that, by using a suitably chosen energy filter, electrons can be transferred reversibly between reservoirs that have different temperatures and electrochemical potentials. We apply this result to propose heat engines based on quantum ratchets, which can quasistatically operate at Carnot efficiency.

Electron acceleration in quantum plasma with spin-up and spin-down exchange interaction

NASA Astrophysics Data System (ADS)

Kumar, Punit; Singh, Shiv; Ahmad, Nafees

2018-05-01

Electron acceleration by ponderomotive force of an intense circularly polarized laser pulse in high density magnetized quantum plasma with two different spin states embedded in external static magnetic field. The basic mechanism involves electron acceleration by axial gradient in the ponderomotive potential of laser. The effects of Bohm potential, fermi pressure and intrinsic spin of electron have been taken into account. A simple solution for ponderomotive electron acceleration has been established and effect of spin polarization is analyzed.

77 FR 68181 - Self-Regulatory Organizations; Financial Industry Regulatory Authority, Inc.; Notice of Filing...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-11-15

... FINRA rules must be designed to prevent fraudulent and manipulative acts and practices, to promote just... which may be distributed or published by any member or person associated with a member, and the persons... such rules be designed to produce fair and informative quotations, to prevent fictitious or misleading...

Saint Anne: A Multicultural Education Dilemma.

ERIC Educational Resources Information Center

Bruce, Bill; And Others

This 5-hour simulation is designed to give secondary- and college-level students and community persons the opportunity to deal with multicultural issues in a typical organizational and community setting. St. Anne is a fictitious town of 75,000 residents with two major ethnic neighborhoods--one German and the other Swedish. The local paper industry…

Obesity, Attractiveness, and Differential Treatment in Hiring: A Field Experiment

ERIC Educational Resources Information Center

Rooth, Dan-Olof

2009-01-01

This study presents evidence of differential treatment in the hiring of obese individuals in the Swedish labor market. Fictitious applications were sent to real job openings. The applications were sent in pairs, where one facial photo of an otherwise identical applicant was manipulated to show the individual as obese. Applications sent with the…

Financial Responsibilities of Governing Boards of Colleges and Universities.

ERIC Educational Resources Information Center

Association of Governing Boards of Universities and Colleges, 1979

1979-01-01

A reference manual on financial activities of a college or university and the interactive role of the governing board is presented for board members and institutional officers who provide information to the board. Financial data related to a fictitious hybrid university are included. After identifying three broad kinds of financial information…

The Effect of Online College Attendance on Job Obtainment through Social Connections

ERIC Educational Resources Information Center

Taggart, Gabel

2017-01-01

Attending college online has implications for students' ability to make social connections and eventually obtain jobs by means of social capital. Previous academic work has tested employer callback rates to fictitious resumes treated by indications of either online or face-to-face college attendance but such methods overlook the networking aspect…

College Students' Attitudes toward Adoption: A Brief Note

ERIC Educational Resources Information Center

Bonds-Raacke, Jennifer M.

2009-01-01

In the current experiment, college students were presented with a scenario describing a fictitious couple that was adding another child to their family. The specific circumstances under which this addition was occurring, varied yielding a 2 (adoption status) X 2 (number of current children) X 2 (financial status) between subjects design. After…