Activated recombinative desorption: A potential component in mechanisms of spacecraft glow

NASA Technical Reports Server (NTRS)

Cross, J. B.

1985-01-01

The concept of activated recombination of atomic species on surfaces can explain the production of vibrationally and translationally excited desorbed molecular species. Equilibrium statistical mechanics predicts that the molecular quantum state distributions of desorbing molecules is a function of surface temperature only when the adsorption probability is unity and independent of initial collision conditions. In most cases, the adsorption probability is dependent upon initial conditions such as collision energy or internal quantum state distribution of impinging molecules. From detailed balance, such dynamical behavior is reflected in the internal quantum state distribution of the desorbing molecule. This concept, activated recombinative desorption, may offer a common thread in proposed mechanisms of spacecraft glow. Using molecular beam techniques and equipment available at Los Alamos, which includes a high translational energy 0-atom beam source, mass spectrometric detection of desorbed species, chemiluminescence/laser induced fluorescence detection of electronic and vibrationally excited reaction products, and Auger detection of surface adsorbed reaction products, a fundamental study of the gas surface chemistry underlying the glow process is proposed.

Generation of Antibunched Light by Excited Molecules in a Microcavity Trap

NASA Technical Reports Server (NTRS)

DeMartini, F.; DiGiuseppe, G.; Marrocco, M.

1996-01-01

The active microcavity is adopted as an efficient source of non-classical light. By this device, excited by a mode-locked laser at a rate of 100 MHz, single-photons are generated over a single field mode with a nonclassical sub-poissonian distribution. The process of adiabatic recycling within a multi-step Franck-Condon molecular optical-pumping mechanism, characterized in our case by a quantum efficiency very close to one, implies a pump self-regularization process leading to a striking n-squeezing effect. By a replication of the basic single-atom excitation process a beam of quantum photon (Fock states) can be created. The new process represents a significant advance in the modern fields of basic quantum-mechanical investigation, quantum communication and quantum cryptography.

Plasmon-resonance-enhanced visible-light photocatalytic activity of Ag quantum dots/TiO2 microspheres for methyl orange degradation

NASA Astrophysics Data System (ADS)

Yu, Xin; Shang, Liwei; Wang, Dongjun; An, Li; Li, Zhonghua; Liu, Jiawen; Shen, Jun

2018-06-01

We successfully prepared Ag quantum dots modified TiO2 microspheres by facile solvothermal and calcination method. The as-prepared Ag quantum dots/TiO2 microspheres were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, X-ray photoelectron spectroscopy and UV-vis diffuse reflectance spectroscopy. The Ag quantum dots/TiO2 photocatalyst showed excellent visible light absorption and efficient photocatalytic activity for methyl orange degradation. And the sample with the molar ratio of 0.05 (Ag to Ti) showed the best visible light photocatalytic activity for methyl orange degradation, mainly because of the surface plasmon resonance (SPR) effects of Ag quantum dots to generate electron and hole pairs for enhanced visible light photocatalysis. Finally, possible visible light photocatalytic mechanism of Ag quantum dots/TiO2 microspheres for methyl orange degradation was proposed in detail.

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

PubMed

Tvaroška, Igor

2015-02-11

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

Cryptology Management in a Quantum Computing Era

DTIC Science & Technology

2012-06-01

HOW IT WORKS (BLACK BOX) ...........................7 1. Schrodinger’s Cat Theory ......................7 2. Multiverse Theory...the macroscopic scale of an animal through the mechanism of a hammer activated by the decay of the radioactive substance. 2. Multiverse Theory...quantum mechanics is the multiverse theory. This theory states that at every decision, the universe splits into multiple copies; the number of copies is

Quantum Mechanical Study of γ-Fe2O3 Nanoparticle as a Nanocarrier for Anticancer Drug Delivery

NASA Astrophysics Data System (ADS)

Lari, Hadi; Morsali, Ali; Heravi, Mohammad Momen

2018-05-01

Using density functional theory (DFT), noncovalent interactions and four mechanisms of covalent functionalization of melphalan anticancer drug onto γ-Fe2O3 nanoparticles have been studied. Quantum molecular descriptors of noncovalent configurations were investigated. It was specified that binding of melphalan onto γ-Fe2O3 nanoparticles is thermodynamically suitable. Hardness and the gap of energy between LUMO and HOMO of melphalan are higher than the noncovalent configurations, showing the reactivity of drug increases in the presence of γ-Fe2O3 nanoparticles. Melphalan can bond to γ-Fe2O3 nanoparticles through NH2 (k1 mechanism), OH (k2 mechanism), C=O (k3 mechanism) and Cl (k4 mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that k3 mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.

Quantum indistinguishability in chemical reactions.

PubMed

Fisher, Matthew P A; Radzihovsky, Leo

2018-05-15

Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high-temperature processes, particularly for ionic coordinates, implicitly assumed to be distinguishable, incoherent, and thus well approximated classically. We explore enzymatic chemical reactions involving small symmetric molecules and argue that in many situations a full quantum treatment of collective nuclear degrees of freedom is essential. Supported by several physical arguments, we conjecture a "quantum dynamical selection" (QDS) rule for small symmetric molecules that precludes chemical processes that involve direct transitions from orbitally nonsymmetric molecular states. As we propose and discuss, the implications of the QDS rule include ( i ) a differential chemical reactivity of para- and orthohydrogen, ( ii ) a mechanism for inducing intermolecular quantum entanglement of nuclear spins, ( iii ) a mass-independent isotope fractionation mechanism, ( iv ) an explanation of the enhanced chemical activity of "reactive oxygen species", ( v ) illuminating the importance of ortho-water molecules in modulating the quantum dynamics of liquid water, and ( vi ) providing the critical quantum-to-biochemical linkage in the nuclear spin model of the (putative) quantum brain, among others.

Hidden Quantum Processes, Quantum Ion Channels, and 1/ fθ-Type Noise.

PubMed

Paris, Alan; Vosoughi, Azadeh; Berman, Stephen A; Atia, George

2018-07-01

In this letter, we perform a complete and in-depth analysis of Lorentzian noises, such as those arising from [Formula: see text] and [Formula: see text] channel kinetics, in order to identify the source of [Formula: see text]-type noise in neurological membranes. We prove that the autocovariance of Lorentzian noise depends solely on the eigenvalues (time constants) of the kinetic matrix but that the Lorentzian weighting coefficients depend entirely on the eigenvectors of this matrix. We then show that there are rotations of the kinetic eigenvectors that send any initial weights to any target weights without altering the time constants. In particular, we show there are target weights for which the resulting Lorenztian noise has an approximately [Formula: see text]-type spectrum. We justify these kinetic rotations by introducing a quantum mechanical formulation of membrane stochastics, called hidden quantum activated-measurement models, and prove that these quantum models are probabilistically indistinguishable from the classical hidden Markov models typically used for ion channel stochastics. The quantum dividend obtained by replacing classical with quantum membranes is that rotations of the Lorentzian weights become simple readjustments of the quantum state without any change to the laboratory-determined kinetic and conductance parameters. Moreover, the quantum formalism allows us to model the activation energy of a membrane, and we show that maximizing entropy under constrained activation energy yields the previous [Formula: see text]-type Lorentzian weights, in which the spectral exponent [Formula: see text] is a Lagrange multiplier for the energy constraint. Thus, we provide a plausible neurophysical mechanism by which channel and membrane kinetics can give rise to [Formula: see text]-type noise (something that has been occasionally denied in the literature), as well as a realistic and experimentally testable explanation for the numerical values of the spectral exponents. We also discuss applications of quantum membranes beyond [Formula: see text]-type -noise, including applications to animal models and possible impact on quantum foundations.

Science Notes.

ERIC Educational Resources Information Center

School Science Review, 1990

1990-01-01

Presented are 27 science activities for secondary school science instruction. Topic areas include microbiology, botany, biochemistry, genetics, safety, earthquakes, problem solving, electricity, heat, solutions, mechanics, quantum mechanics, flame tests, and molecular structure. (CW)

Tunneling-thermally activated vacancy diffusion mechanism in quantum crystals

NASA Astrophysics Data System (ADS)

Natsik, V. D.; Smirnov, S. N.

2017-10-01

We consider a quasiparticle model of a vacancy in a quantum crystal, with metastable quantum states localized at the lattice sites in potential wells of the crystal field. It is assumed that the quantum dynamics of such vacancies can be described in the semi-classical approximation, where its spectrum consists of a broad band with several split-off levels. The diffusive movement of the vacancy in the crystal volume is reduced to a sequence of tunneling and thermally activated hops between the lattice cites. The temperature dependence of the vacancy diffusion coefficient shows a monotonic decrease during cooling with a sharp transition from an exponential dependence that is characteristic of a high-temperature thermally activated diffusion, to a non-thermal tunneling process in the region of extremely low temperatures. Similar trends have been recently observed in an experimental study of mass-transfer in the 4He and 3He crystals [V. A. Zhuchkov et al., Low Temp. Phys. 41, 169 (2015); Low Temp. Phys. 42, 1075 (2016)]. This mechanism of vacancy diffusion and its analysis complement the concept of a diffusional flow of a defection-quasiparticle quantum gas with a band energy spectrum proposed by Andreev and Lifshitz [JETP 29, 1107 (1969)] and Andreev [Sov. Phys. Usp. 19, 137 (1976)].

Active 2D materials for on-chip nanophotonics and quantum optics

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

Shiue, Ren-Jye; Efetov, Dmitri K.; Grosso, Gabriele

Abstract Two-dimensional materials have emerged as promising candidates to augment existing optical networks for metrology, sensing, and telecommunication, both in the classical and quantum mechanical regimes. Here, we review the development of several on-chip photonic components ranging from electro-optic modulators, photodetectors, bolometers, and light sources that are essential building blocks for a fully integrated nanophotonic and quantum photonic circuit.

Active 2D materials for on-chip nanophotonics and quantum optics

NASA Astrophysics Data System (ADS)

Shiue, Ren-Jye; Efetov, Dmitri K.; Grosso, Gabriele; Peng, Cheng; Fong, Kin Chung; Englund, Dirk

2017-03-01

Two-dimensional materials have emerged as promising candidates to augment existing optical networks for metrology, sensing, and telecommunication, both in the classical and quantum mechanical regimes. Here, we review the development of several on-chip photonic components ranging from electro-optic modulators, photodetectors, bolometers, and light sources that are essential building blocks for a fully integrated nanophotonic and quantum photonic circuit.

Contrasting grading approaches in introductory physics and quantum mechanics: The case of graduate teaching assistants

NASA Astrophysics Data System (ADS)

Marshman, Emily; Sayer, Ryan; Henderson, Charles; Singh, Chandralekha

2017-06-01

At large research universities, physics graduate teaching assistants (TAs) are often responsible for grading in courses at all levels. However, few studies have focused on TAs' grading practices in introductory and advanced physics courses. This study was designed to investigate whether physics graduate TAs grade students in introductory physics and quantum mechanics using different criteria and if so, why they may be inclined to do so. To investigate possible discrepancies in TAs' grading approaches in courses at different levels, we implemented a sequence of instructional activities in a TA professional development course that asked TAs to grade student solutions of introductory physics and upper-level quantum mechanics problems and explain why, if at all, their grading approaches were different or similar in the two contexts. We analyzed the differences in TAs' grading approaches in the two contexts and discuss the reasons they provided for the differences in their grading approaches in introductory physics and quantum mechanics in individual interviews, class discussions, and written responses. We find that a majority of the TAs graded solutions to quantum mechanics problems differently than solutions to introductory physics problems. In quantum mechanics, the TAs focused more on physics concepts and reasoning and penalized students for not showing evidence of understanding. The findings of the study have implications for TA professional development programs, e.g., the importance of helping TAs think about the difficulty of a problem from an introductory students' perspective and reflecting on the benefits of formative assessment.

Science Notes.

ERIC Educational Resources Information Center

School Science Review, 1990

1990-01-01

Presented are 29 science activities for secondary school science instruction. Topic areas include botany, genetics, biochemistry, anatomy, entomology, molecular structure, spreadsheets, chemistry, mechanics, astronomy, relativity, aeronautics, instrumentation, electrostatics, quantum mechanics, and laboratory interfacing. (CW)

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots.

PubMed

Kazemi, Masoud; Åqvist, Johan

2015-06-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots

PubMed Central

Kazemi, Masoud; Åqvist, Johan

2015-01-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies. PMID:26028237

A multiscale quantum mechanics/electromagnetics method for device simulations.

PubMed

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

2015-04-07

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

Non-equilibrium mechanisms of light in the microwave region

NASA Astrophysics Data System (ADS)

Mortenson, Juliana H. J.

2011-09-01

Quantum mechanics and quantum chemistry have taught for more than 100 years that "photons" associated with microwaves cannot exert photochemical effects because their "photon energies" are smaller than chemical bond energies. Those quantum theories have been strongly contradicted within the last few decades by physical experiments demonstrating non-equilibrium, photochemical and photomaterial activity by microwaves. Reactions among scientists to these real physical models and proofs have varied from disbelief and denial, to acceptance of the real physical phenomena and demands for revisions to quantum theory. At the previous "Nature of Light" meeting, an advance in the foundations of quantum mechanics was presented. Those discoveries have revealed the source of these conflicts between quantum theory and microwave experiments. Critical variables and constants were missing from quantum theory due to a minor mathematical inadvertence in Planck's original quantum work. As a result, erroneous concepts were formed nearly a century ago regarding the energetics and mechanisms of lower frequency light, such as in the microwave region. The new discoveries have revealed that the traditional concept of "photons" mistakenly attributed elementary particle status to what is actually an arbitrarily time-based collection of sub-photonic, elementary particles. In a mathematical dimensional sense, those time-based energy measurements cannot be mathematically equivalent to bond energies as historically believed. Only an "isolated quantity of energy", as De Broglie referred to it, can be equivalent to bond energy. With the aid of the new variables and constants, the non-equilibrium mechanisms of light in the microwave region can now be described. They include resonant absorption, splitting frequency stimulation leading to electronic excitation, and resonant acoustic transduction. Numerous practical engineering applications can be envisioned for non-equilibrium microwaves.

Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2.

PubMed

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik; Harvey, Jeremy N; Mulholland, Adrian J

2016-06-20

The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

NASA Astrophysics Data System (ADS)

Kojima, H.; Yamada, A.; Okazaki, S.

2015-05-01

The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

Electronic-topological study of the structure-activity relationships in a series of steroids with mineralocorticoid binding affinity.

PubMed

Kandemirli, Fatma; Tokay, Nesrin; Shvets, Nataly M; Dimoglo, Anatoly S

2003-01-01

Conformational analysis and quantum chemical calculations were carried out using molecular mechanics (MMP2) and semi-empirical quantum chemistry (CNDO/2) methods for 51 steroid homologues belonging to a series of 17-spirolactones. Matrices called Electronic-Topological Matrices of Conjunction (ETMCs) were formed using data obtained from quantum chemical calculations. A structural fragment of activity was identified in the series of steroids. As seen from the fragment's properties, active compounds are characterized by the presence of two atoms of oxygen, O1 and O3, which are situated at a distance of 13.5 A and possess high negative charges (-0.29 to -0.31 e).

The origins of the research on the foundations of quantum mechanics (and other critical activities) in Italy during the 1970s

NASA Astrophysics Data System (ADS)

Baracca, Angelo; Bergia, Silvio; Del Santo, Flavio

2017-02-01

We present a reconstruction of the studies on the Foundations of Quantum Mechanics carried out in Italy at the turn of the 1960s. Actually, they preceded the revival of the interest of the American physicists towards the foundations of quantum mechanics around mid-1970s, recently reconstructed by David Kaiser in a book of 2011. An element common to both cases is the role played by the young generation, even though the respective motivations were quite different. In the US they reacted to research cuts after the war in Vietnam, and were inspired by the New Age mood. In Italy the dissatisfaction of the young generations was rooted in the student protests of 1968 and the subsequent labour and social fights, which challenged the role of scientists. The young generations of physicists searched for new scientific approaches and challenged their own scientific knowledge and role. The criticism to the foundations of quantum mechanics and the perspectives of submitting them to experimental tests were perceived as an innovative research field and this attitude was directly linked to the search for an innovative and radical approach in the history of science. All these initiatives gave rise to booming activity throughout the 1970s, contributing to influence the scientific attitude and the teaching approach.

Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution - Hybrid Quantum Mechanical and Molecular Mechanics Investigation

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

Chen, Jie; Yin, Hongyun; Wang, Dunyou

2013-02-20

The OH- (H2O) + CCl4 reaction in aqueous solution was investigated using the combined quantum mechanical and molecular mechanics approach. The reaction mechanism of OH- (H2O) + CCl4 consists of two concerted steps - formation of OH- in the favorable attack conformation via the proton transfer process, and the nucleophilic substitution process in which the newly formed OH- attacks the CCl4. The free energy activation barrier is 38.2 kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3 kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH- + CCl4 reaction in aqueous solution.

Quantum aspects of brain activity and the role of consciousness.

PubMed Central

Beck, F; Eccles, J C

1992-01-01

The relationship of brain activity to conscious intentions is considered on the basis of the functional microstructure of the cerebral cortex. Each incoming nerve impulse causes the emission of transmitter molecules by the process of exocytosis. Since exocytosis is a quantal phenomenon of the presynaptic vesicular grid with a probability much less than 1, we present a quantum mechanical model for it based on a tunneling process of the trigger mechanism. Consciousness manifests itself in mental intentions. The consequent voluntary actions become effective by momentary increases of the probability of vesicular emission in the thousands of synapses on each pyramidal cell by quantal selection. PMID:1333607

Interface and photoluminescence characteristics of graphene-(GaN/InGaN){sub n} multiple quantum wells hybrid structure

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

Wang, Liancheng, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn; Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083; Mind Star

The effects of graphene on the optical properties of active system, e.g., the InGaN/GaN multiple quantum wells, are thoroughly investigated and clarified. Here, we have investigated the mechanisms accounting for the photoluminescence reduction for the graphene covered GaN/InGaN multiple quantum wells hybrid structure. Compared to the bare multiple quantum wells, the photoluminescence intensity of graphene covered multiple quantum wells showed a 39% decrease after excluding the graphene absorption losses. The responsible mechanisms have been identified with the following factors: (1) the graphene two dimensional hole gas intensifies the polarization field in multiple quantum wells, thus steepening the quantum well bandmore » profile and causing hole-electron pairs to further separate; (2) a lower affinity of graphene compared to air leading to a weaker capability to confine the excited hot electrons in multiple quantum wells; and (3) exciton transfer through non-radiative energy transfer process. These factors are theoretically analysed based on advanced physical models of semiconductor devices calculations and experimentally verified by varying structural parameters, such as the indium fraction in multiple quantum wells and the thickness of the last GaN quantum barrier spacer layer.« less

Quantum trajectory analysis of multimode subsystem-bath dynamics.

PubMed

Wyatt, Robert E; Na, Kyungsun

2002-01-01

The dynamics of a swarm of quantum trajectories is investigated for systems involving the interaction of an active mode (the subsystem) with an M-mode harmonic reservoir (the bath). Equations of motion for the position, velocity, and action function for elements of the probability fluid are integrated in the Lagrangian (moving with the fluid) picture of quantum hydrodynamics. These fluid elements are coupled through the Bohm quantum potential and as a result evolve as a correlated ensemble. Wave function synthesis along the trajectories permits an exact description of the quantum dynamics for the evolving probability fluid. The approach is fully quantum mechanical and does not involve classical or semiclassical approximations. Computational results are presented for three systems involving the interaction on an active mode with M=1, 10, and 15 bath modes. These results include configuration space trajectory evolution, flux analysis of the evolving ensemble, wave function synthesis along trajectories, and energy partitioning along specific trajectories. These results demonstrate the feasibility of using a small number of quantum trajectories to obtain accurate quantum results on some types of open quantum systems that are not amenable to standard quantum approaches involving basis set expansions or Eulerian space-fixed grids.

Energy Spectral Behaviors of Communication Networks of Open-Source Communities

PubMed Central

Yang, Jianmei; Yang, Huijie; Liao, Hao; Wang, Jiangtao; Zeng, Jinqun

2015-01-01

Large-scale online collaborative production activities in open-source communities must be accompanied by large-scale communication activities. Nowadays, the production activities of open-source communities, especially their communication activities, have been more and more concerned. Take CodePlex C # community for example, this paper constructs the complex network models of 12 periods of communication structures of the community based on real data; then discusses the basic concepts of quantum mapping of complex networks, and points out that the purpose of the mapping is to study the structures of complex networks according to the idea of quantum mechanism in studying the structures of large molecules; finally, according to this idea, analyzes and compares the fractal features of the spectra in different quantum mappings of the networks, and concludes that there are multiple self-similarity and criticality in the communication structures of the community. In addition, this paper discusses the insights and application conditions of different quantum mappings in revealing the characteristics of the structures. The proposed quantum mapping method can also be applied to the structural studies of other large-scale organizations. PMID:26047331

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

PubMed

Sevastik, Robin; Himo, Fahmi

2007-12-01

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

Undergraduate quantum mechanics: lost opportunities for engaging motivated students?

NASA Astrophysics Data System (ADS)

Johansson, Anders

2018-03-01

Quantum mechanics is widely recognised as an important and difficult subject, and many studies have been published focusing on students’ conceptual difficulties. However, the sociocultural aspects of studying such an emblematic subject have not been researched to any large extent. This study explores students’ experiences of undergraduate quantum mechanics using qualitative analysis of semi-structured interview data. The results inform discussions about the teaching of quantum mechanics by adding a sociocultural dimension. Students pictured quantum mechanics as an intriguing subject that inspired them to study physics. The study environment they encountered when taking their first quantum mechanics course was however not always as inspiring as expected. Quantum mechanics instruction has commonly focused on the mathematical framework of quantum mechanics, and this kind of teaching was also what the interviewees had experienced. Two ways of handling the encounter with a traditional quantum mechanics course were identified in the interviews; either students accept the practice of studying quantum mechanics in a mathematical, exercise-centred way or they distance themselves from these practices and the subject. The students who responded by distancing themselves experienced a crisis and disappointment, where their experiences did not match the way they imagined themselves engaging with quantum mechanics. The implications of these findings are discussed in relation to efforts to reform the teaching of undergraduate quantum mechanics.

Quantum mechanical tunneling in the automerization of cyclobutadiene

NASA Astrophysics Data System (ADS)

Schoonmaker, R.; Lancaster, T.; Clark, S. J.

2018-03-01

Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantum mechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantum mechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions. We use the wavefunctions to identify the motions of the molecule and detail how different motions can enhance or suppress the tunneling rate. This is relevant for kinematics of tunneling-driven reactions, and we discuss these implications. We are also able to provide a qualitative account of how the molecule will respond to an external perturbation and how this may enhance or suppress infra-red-active vibrational transitions.

The measurement problem in quantum mechanics: A phenomenological investigation

NASA Astrophysics Data System (ADS)

Hunter, Joel Brooks

2008-10-01

This dissertation is a phenomenological investigation of the measurement problem in quantum mechanics. The primary subject matter for description and analysis is scientific instruments and their use in experiments which elicit the measurement problem. A methodological critique is mounted against the ontological commitments taken for granted in the canonical interpretations of quantum theory and the scientific activity of measurement as the necessary interface between theoretical interest and perceptual results. I argue that an aesthetic dimension of reality functions as aproto-scientific establishment of sense-making that constantly operates to set integratively all other cognitively neat determinations, including scientifically rendered objects that are intrinsically non-visualizable. The way in which data "key in" to the original and originative register of the sensible in observation is clarified by examining prostheses, measuring apparatuses and instruments that are sense-conveying and -integrative with the human sensorium. Experiments, technology and instrumentation are examined in order to understand how knowing and that which is known is bonded by praxis-aisthesis. Quantum measurement is a praxic-dynamie activity and homologically structured and structur ing functional engagement in terms of instantiation, quantifiability, and spatiotemporal differentiation. The distinctions between a beauty-aesthetic and praxis-aisthesis are delineated. It is argued that a beauty-aesthetic is a construal of the economic dimension of scientific objects and work, and is not the primary manner in which the aesthetic dimension is disclosed. The economic dimension of abstractions reduces to an austere aesthetic of calculative economy. Nature itself, however, is not stingy; it is intrinsically capacious, extravagant, full of surprise, nuance, ambiguity and allusiveness. The capaciousness of Nature and the way in which we are integratively set within Nature in a materiality-phenomenality correlation discloses Nature's constituent potential, a condition more primitive than causal interplay. Finally, the relation between a physical mechanism or process and its functional mathematical representation is clarified. No physical mechanism or process accounts for the empirical effects of measurement outcomes in some quantum mechanical experiments. Within the milieu of ordinary perceptual experience, complete with its horizonal structure of spatiality and temporality, something uncaused is encountered which resists full determination in terms of mathematical representation. Keywords: Quantum Mechanics, Measurement Problem, Phenomenology, Prosthesis, Aesthetic

Unveiling the composite structures of emissive consolidated p-i-n junction nanocells for white light emission.

PubMed

Lee, Kyu Seung; Shim, Jaeho; Lee, Hyunbok; Yim, Sang-Youp; Angadi, Basavaraj; Lim, Byungkwon; Son, Dong Ick

2018-06-08

Hybrid organic-Red-Green-Blue (RGB) color quantum dots were incorporated into consolidated p(polymer)-i(RGB quantum dots)-n(small molecules) junction structures to fabricate a single active layer for a light emitting diode device for white electroluminescence. The semiconductor RGB quantum dots, as an intrinsic material, were electrostatically bonded between functional groups of the p-type polymer organic material core surface and the n-type small molecular organic material shell surface. The ZnCdSe/ZnS and CdSe/ZnS quantum dots distributed uniformly and isotropically surrounding the polymer core which in turn was surrounded by small molecular organic materials. In the present study, we have identified the mechanisms of chemical synthesis and interactions of the p-i-n junction nanocell structure through modeling studies by DFT calculations. We have also investigated optical, structural and electrical properties along with the carrier transport mechanism of the light emitting diodes which have a single active layer of consolidated p-i-n junction nanocells for white electroluminescence.

GaAs-based micro/nanomechanical resonators

NASA Astrophysics Data System (ADS)

Yamaguchi, Hiroshi

2017-10-01

Micro/nanomechanical resonators have been extensively studied both for device applications, such as high-performance sensors and high-frequency devices, and for fundamental science, such as quantum physics in macroscopic objects. The advantages of GaAs-based semiconductor heterostructures include improved mechanical properties through strain engineering, highly controllable piezoelectric transduction, carrier-mediated optomechanical coupling, and hybridization with quantum low-dimensional structures. This article reviews our recent activities, as well as those of other groups, on the physics and applications of mechanical resonators fabricated using GaAs-based heterostructures.

Spectral and quantum-mechanical characterizations of 7-amino-4-trifluoromethyl coumarin

NASA Astrophysics Data System (ADS)

Benchea, Andreea Celia; Gaina, Marius; Dorohoi, Dana Ortansa

2017-01-01

Coumarins are crystalline compounds utilized in pharmaceutical, food and cosmetic industries. Our study refers to quantum-mechanical and spectral characterization of 7-amino-4-trifluoromethyl coumarin (7-NH2-4-CF3-coumarin or coumarin 151) in order to estimate its stability, reactivity and biological activity. The contribution of different types of interactions to the spectral shifts in homogeneous solutions and the limits in which the excited state dipole moment of the studied molecule can vary are established by solvatochromic study.

Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in Water.

PubMed

Liu, Peng; Li, Chen; Wang, Dunyou

2017-10-19

The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.

Origins of the different metal preferences of Escherichia coli peptide deformylase and Bacillus thermoproteolyticus thermolysin: a comparative quantum mechanical/molecular mechanical study.

PubMed

Dong, Minghui; Liu, Haiyan

2008-08-21

The Escherichia coli peptide deformylase (PDF) and Bacillus thermoproteolyticus thermolysin (TLN) are two representative metal-requiring peptidases having remarkably similar active centers but distinctively different metal preferences. Zinc is a competent catalytic cofactor for TLN but not for PDF. Reaction pathways and the associated energetics for both enzymes were determined using combined semiempirical and ab initio quantum mechanical/molecular mechanical modeling, without presuming reaction coordinates. The results confirmed that both enzymes catalyze via the same chemical steps, and reproduced their different preferences for zinc or iron as competent cofactors. Further analyses indicated that different feasibility of the nucleophilic attack step leads to different metal preferences of the two enzymes. In TLN, the substrate is strongly activated and can serve as the fifth coordination ligand of zinc prior to the chemical steps. In PDF, the substrate carbonyl is activated by the chemical step itself, and becomes the fifth coordination partner of zinc only in a later stage of the nucleophilic attack. These leads to a much more difficult nucleophilic attack in PDF than in TLN. Different from some earlier suggestions, zinc has no difficulty in accepting an activated substrate as the fifth ligand to switch from tetra- to penta-coordination in either PDF or TLN. When iron replaces zinc, its stronger interaction with the hydroxide ligand may lead to higher activation barrier in TLN. In PDF, the stronger interactions of iron with ligands allow iron-substrate coordination to take place either before or at a very early stage of the chemical step, leading to effective catalysis. Our calculations also show combined semiempirical and ab initio quantum mechanical modeling can be efficient approaches to explore complicated reaction pathways in enzyme systems.

Discussion of a didactic proposal on quantum mechanics with secondary school students

NASA Astrophysics Data System (ADS)

Michelini, M.; Ragazzon, R.; Santi, L.; Stefanel, A.

2004-09-01

Within some research projects a proposal for the teaching of quantum mechanics in secondary school has been carried out, and some didactic material has been prepared in order to illustrate it, offering resources for its class experimentation (www.fisica.uniud.it/URDF/). In order to study in depth the critical points, which cause learning difficulties for the students in this field, a pilot activity was carried out for a restricted group of students with which the crucial points were discussed. Some interesting elements emerged, such as for example the fact that the major problems in understanding the concept of quantum state are linked to the meaning of incompatible observables.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2018-01-01

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

PubMed

Sinitskiy, Anton V; Voth, Gregory A

2018-01-07

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

NASA Astrophysics Data System (ADS)

Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

2015-09-01

Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.

Speakable and Unspeakable in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Bell, J. S.; Aspect, Introduction by Alain

2004-06-01

List of papers on quantum philosophy by J. S. Bell; Preface; Acknowledgements; Introduction by Alain Aspect; 1. On the problem of hidden variables in quantum mechanics; 2. On the Einstein-Rosen-Podolsky paradox; 3. The moral aspects of quantum mechanics; 4. Introduction to the hidden-variable question; 5. Subject and object; 6. On wave packet reduction in the Coleman-Hepp model; 7. The theory of local beables; 8. Locality in quantum mechanics: reply to critics; 9. How to teach special relativity; 10. Einstein-Podolsky-Rosen experiments; 11. The measurement theory of Everett and de Broglie's pilot wave; 12. Free variables and local causality; 13. Atomic-cascade photons and quantum-mechanical nonlocality; 14. de Broglie-Bohm delayed choice double-slit experiments and density matrix; 15. Quantum mechanics for cosmologists; 16. Bertlmann's socks and the nature of reality; 17. On the impossible pilot wave; 18. Speakable and unspeakable in quantum mechanics; 19. Beables for quantum field theory; 20. Six possible worlds of quantum mechanics; 21. EPR correlations and EPR distributions; 22. Are there quantum jumps?; 23. Against 'measurement'; 24. La Nouvelle cuisine.

Consciousness in the universe: a review of the 'Orch OR' theory.

PubMed

Hameroff, Stuart; Penrose, Roger

2014-03-01

The nature of consciousness, the mechanism by which it occurs in the brain, and its ultimate place in the universe are unknown. We proposed in the mid 1990's that consciousness depends on biologically 'orchestrated' coherent quantum processes in collections of microtubules within brain neurons, that these quantum processes correlate with, and regulate, neuronal synaptic and membrane activity, and that the continuous Schrödinger evolution of each such process terminates in accordance with the specific Diósi-Penrose (DP) scheme of 'objective reduction' ('OR') of the quantum state. This orchestrated OR activity ('Orch OR') is taken to result in moments of conscious awareness and/or choice. The DP form of OR is related to the fundamentals of quantum mechanics and space-time geometry, so Orch OR suggests that there is a connection between the brain's biomolecular processes and the basic structure of the universe. Here we review Orch OR in light of criticisms and developments in quantum biology, neuroscience, physics and cosmology. We also introduce a novel suggestion of 'beat frequencies' of faster microtubule vibrations as a possible source of the observed electro-encephalographic ('EEG') correlates of consciousness. We conclude that consciousness plays an intrinsic role in the universe. Copyright © 2013 Elsevier B.V. All rights reserved.

Quantum Mechanical Earth: Where Orbitals Become Orbits

ERIC Educational Resources Information Center

Keeports, David

2012-01-01

Macroscopic objects, although quantum mechanical by nature, conform to Newtonian mechanics under normal observation. According to the quantum mechanical correspondence principle, quantum behavior is indistinguishable from classical behavior in the limit of very large quantum numbers. The purpose of this paper is to provide an example of the…

Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study.

PubMed

Bueren-Calabuig, Juan A; Pierdominici-Sottile, Gustavo; Roitberg, Adrian E

2014-06-05

Chagas' disease, also known as American trypanosomiasis, is a lethal, chronic disease that currently affects more than 10 million people in Central and South America. The trans-sialidase from Trypanosoma cruzi (T. cruzi, TcTS) is a crucial enzyme for the survival of this parasite: sialic acids from the host are transferred to the cell surface glycoproteins of the trypanosome, thereby evading the host's immune system. On the other hand, the sialidase of T. rangeli (TrSA), which shares 70% sequence identity with TcTS, is a strict hydrolase and shows no trans-sialidase activity. Therefore, TcTS and TrSA represent an excellent framework to understand how different catalytic activities can be achieved with extremely similar structures. By means of combined quantum mechanics-molecular mechanics (QM/MM, SCC-DFTB/Amberff99SB) calculations and umbrella sampling simulations, we investigated the hydrolysis mechanisms of TcTS and TrSA and computed the free energy profiles of these reactions. The results, together with our previous computational investigations, are able to explain the catalytic mechanism of sialidases and describe how subtle differences in the active site make TrSA a strict hydrolase and TcTS a more efficient trans-sialidase.

Tunneling time in space fractional quantum mechanics

NASA Astrophysics Data System (ADS)

Hasan, Mohammad; Mandal, Bhabani Prasad

2018-02-01

We calculate the time taken by a wave packet to travel through a classically forbidden region of space in space fractional quantum mechanics. We obtain the close form expression of tunneling time from a rectangular barrier by stationary phase method. We show that tunneling time depends upon the width b of the barrier for b → ∞ and therefore Hartman effect doesn't exist in space fractional quantum mechanics. Interestingly we found that the tunneling time monotonically reduces with increasing b. The tunneling time is smaller in space fractional quantum mechanics as compared to the case of standard quantum mechanics. We recover the Hartman effect of standard quantum mechanics as a special case of space fractional quantum mechanics.

Two-well terahertz quantum cascade lasers with suppressed carrier leakage

DOE PAGES

Albo, Asaf; Flores, Yuri V.; Hu, Qing; ...

2017-09-11

The mechanisms that limit the temperature performance of diagonal GaAs/Al 0.15GaAs 0.85-based terahertz quantum cascade lasers (THz-QCLs) have been identified as thermally activated leakage of charge carriers through excited states into the continuum. THz-QCLs with energetically higher-laying excited states supported by sufficiently high barriers aim to eliminate these leakage mechanisms and lead to improved temperature performance. Although suppression of thermally activated carrier leakage was realized in a three-well THz-QCL based on a resonant-phonon scheme, no improvement in the temperature performance was reported thus far. Here, we report a major improvement in the temperature performance of a two-quantum-well direct-phonon THz-QCL structure.more » We show that the improved laser performance is due to the suppression of the thermally activated carrier leakage into the continuum with the increase in the injection barrier height. Furthermore, we demonstrate that high-barrier two-well structures can support a clean three-level laser system at elevated temperatures, which opens the opportunity to achieve temperature performance beyond the state-of-the-art.« less

Two-well terahertz quantum cascade lasers with suppressed carrier leakage

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

Albo, Asaf; Flores, Yuri V.; Hu, Qing

The mechanisms that limit the temperature performance of diagonal GaAs/Al 0.15GaAs 0.85-based terahertz quantum cascade lasers (THz-QCLs) have been identified as thermally activated leakage of charge carriers through excited states into the continuum. THz-QCLs with energetically higher-laying excited states supported by sufficiently high barriers aim to eliminate these leakage mechanisms and lead to improved temperature performance. Although suppression of thermally activated carrier leakage was realized in a three-well THz-QCL based on a resonant-phonon scheme, no improvement in the temperature performance was reported thus far. Here, we report a major improvement in the temperature performance of a two-quantum-well direct-phonon THz-QCL structure.more » We show that the improved laser performance is due to the suppression of the thermally activated carrier leakage into the continuum with the increase in the injection barrier height. Furthermore, we demonstrate that high-barrier two-well structures can support a clean three-level laser system at elevated temperatures, which opens the opportunity to achieve temperature performance beyond the state-of-the-art.« less

Two-well terahertz quantum cascade lasers with suppressed carrier leakage

NASA Astrophysics Data System (ADS)

Albo, Asaf; Flores, Yuri V.; Hu, Qing; Reno, John L.

2017-09-01

The mechanisms that limit the temperature performance of diagonal GaAs/Al0.15GaAs0.85-based terahertz quantum cascade lasers (THz-QCLs) have been identified as thermally activated leakage of charge carriers through excited states into the continuum. THz-QCLs with energetically higher-laying excited states supported by sufficiently high barriers aim to eliminate these leakage mechanisms and lead to improved temperature performance. Although suppression of thermally activated carrier leakage was realized in a three-well THz-QCL based on a resonant-phonon scheme, no improvement in the temperature performance was reported thus far. Here, we report a major improvement in the temperature performance of a two-quantum-well direct-phonon THz-QCL structure. We show that the improved laser performance is due to the suppression of the thermally activated carrier leakage into the continuum with the increase in the injection barrier height. Moreover, we demonstrate that high-barrier two-well structures can support a clean three-level laser system at elevated temperatures, which opens the opportunity to achieve temperature performance beyond the state-of-the-art.

Pulsed quantum optomechanics

PubMed Central

Vanner, M. R.; Pikovski, I.; Cole, G. D.; Kim, M. S.; Brukner, Č.; Hammerer, K.; Milburn, G. J.; Aspelmeyer, M.

2011-01-01

Studying mechanical resonators via radiation pressure offers a rich avenue for the exploration of quantum mechanical behavior in a macroscopic regime. However, quantum state preparation and especially quantum state reconstruction of mechanical oscillators remains a significant challenge. Here we propose a scheme to realize quantum state tomography, squeezing, and state purification of a mechanical resonator using short optical pulses. The scheme presented allows observation of mechanical quantum features despite preparation from a thermal state and is shown to be experimentally feasible using optical microcavities. Our framework thus provides a promising means to explore the quantum nature of massive mechanical oscillators and can be applied to other systems such as trapped ions. PMID:21900608

Integrated photonics using colloidal quantum dots

NASA Astrophysics Data System (ADS)

Menon, Vinod M.; Husaini, Saima; Okoye, Nicky; Valappil, Nikesh V.

2009-11-01

Integrated photonic devices were realized using colloidal quantum dot composites such as flexible microcavity laser, microdisk emitters and integrated active-passive waveguides. The microcavity laser structure was realized using spin coating and consisted of an all-polymer distributed Bragg reflector with a poly-vinyl carbazole cavity layer embedded with InGaP/ZnS colloidal quantum dots. These microcavities can be peeled off the substrate yielding a flexible structure that can conform to any shape and whose emission spectra can be mechanically tuned. Planar photonic devices consisting of vertically coupled microring resonators, microdisk emitters, active-passive integrated waveguide structures and coupled active microdisk resonators were realized using soft lithography, photo-lithography, and electron beam lithography, respectively. The gain medium in all these devices was a composite consisting of quantum dots embedded in SU8 matrix. Finally, the effect of the host matrix on the optical properties of the quantum dots using results of steady-state and time-resolved luminescence measurements was determined. In addition to their specific functionalities, these novel device demonstrations and their development present a low-cost alternative to the traditional photonic device fabrication techniques.

Probing scattering mechanisms with symmetric quantum cascade lasers.

PubMed

Deutsch, Christoph; Detz, Hermann; Zederbauer, Tobias; Andrews, Aaron M; Klang, Pavel; Kubis, Tillmann; Klimeck, Gerhard; Schuster, Manfred E; Schrenk, Werner; Strasser, Gottfried; Unterrainer, Karl

2013-03-25

A characteristic feature of quantum cascade lasers is their unipolar carrier transport. We exploit this feature and realize nominally symmetric active regions for terahertz quantum cascade lasers, which should yield equal performance with either bias polarity. However, symmetric devices exhibit a strongly bias polarity dependent performance due to growth direction asymmetries, making them an ideal tool to study the related scattering mechanisms. In the case of an InGaAs/GaAsSb heterostructure, the pronounced interface asymmetry leads to a significantly better performance with negative bias polarity and can even lead to unidirectionally working devices, although the nominal band structure is symmetric. The results are a direct experimental proof that interface roughness scattering has a major impact on transport/lasing performance.

Teaching Quantum Mechanics through Project-based Learning

NASA Astrophysics Data System (ADS)

Duda, Gintaras

2013-04-01

Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantum mechanics, a junior/senior level course at Creighton, which was taught using PBL pedagogy with no in-class lectures. The talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring and reflective exercises and 2. the effect of the PBL curriculum on student attitudes students’ epistemologies.

From quantum mechanics to finance: Microfoundations for jumps, spikes and high volatility phases in diffusion price processes

NASA Astrophysics Data System (ADS)

Henkel, Christof

2017-03-01

We present an agent behavior based microscopic model that induces jumps, spikes and high volatility phases in the price process of a traded asset. We transfer dynamics of thermally activated jumps of an unexcited/excited two state system discussed in the context of quantum mechanics to agent socio-economic behavior and provide microfoundations. After we link the endogenous agent behavior to price dynamics we establish the circumstances under which the dynamics converge to an Itô-diffusion price processes in the large market limit.

New Physical Mechanism for Lightning

NASA Astrophysics Data System (ADS)

Artekha, Sergey N.; Belyan, Andrey V.

2018-02-01

The article is devoted to electromagnetic phenomena in the atmosphere. The set of experimental data on the thunderstorm activity is analyzed. It helps to identify a possible physical mechanism of lightning flashes. This mechanism can involve the formation of metallic bonds in thunderclouds. The analysis of the problem is performed at a microphysical level within the framework of quantum mechanics. The mechanism of appearance of metallic conductivity includes the resonant tunneling of electrons along resonance-percolation trajectories. Such bonds allow the charges from the vast cloud charged subsystems concentrate quickly in lightning channel. The formation of metal bonds in the thunderstorm cloudiness is described as the second-order phase transition. A successive mechanism for the process of formation and development of the lightning channel is suggested. This mechanism is associated with the change in the orientation of crystals in growing electric field. Possible consequences of the quantum-mechanical mechanism under discussion are compared with the results of observations.

Quantum-classical correspondence for the inverted oscillator

NASA Astrophysics Data System (ADS)

Maamache, Mustapha; Ryeol Choi, Jeong

2017-11-01

While quantum-classical correspondence for a system is a very fundamental problem in modern physics, the understanding of its mechanism is often elusive, so the methods used and the results of detailed theoretical analysis have been accompanied by active debate. In this study, the differences and similarities between quantum and classical behavior for an inverted oscillator have been analyzed based on the description of a complete generalized Airy function-type quantum wave solution. The inverted oscillator model plays an important role in several branches of cosmology and particle physics. The quantum wave packet of the system is composed of many sub-packets that are localized at different positions with regular intervals between them. It is shown from illustrations of the probability density that, although the quantum trajectory of the wave propagation is somewhat different from the corresponding classical one, the difference becomes relatively small when the classical excitation is sufficiently high. We have confirmed that a quantum wave packet moving along a positive or negative direction accelerates over time like a classical wave. From these main interpretations and others in the text, we conclude that our theory exquisitely illustrates quantum and classical correspondence for the system, which is a crucial concept in quantum mechanics. Supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1A09919503)

Emerging interpretations of quantum mechanics and recent progress in quantum measurement

NASA Astrophysics Data System (ADS)

Clarke, M. L.

2014-01-01

The focus of this paper is to provide a brief discussion on the quantum measurement process, by reviewing select examples highlighting recent progress towards its understanding. The areas explored include an outline of the measurement problem, the standard interpretation of quantum mechanics, quantum to classical transition, types of measurement (including weak and projective measurements) and newly emerging interpretations of quantum mechanics (decoherence theory, objective reality, quantum Darwinism and quantum Bayesianism).

Transfer of Learning in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha

2005-09-01

We investigate the difficulties that undergraduate students in quantum mechanics courses have in transferring learning from previous courses or within the same course from one context to another by administering written tests and conducting individual interviews. Quantum mechanics is abstract and its paradigm is very different from the classical one. A good grasp of the principles of quantum mechanics requires creating and organizing a knowledge structure consistent with the quantum postulates. Previously learned concepts such as the principle of superposition and probability can be useful in quantum mechanics if students are given opportunity to build associations between new and prior knowledge. We also discuss the need for better alignment between quantum mechanics and modern physics courses taken previously because semi-classical models can impede internalization of the quantum paradigm in more advanced courses.

Bose-Einstein Condensates in 1D Optical Lattices: Nonlinearity and Wannier-Stark Spectra

NASA Astrophysics Data System (ADS)

Arimondo, Ennio; Ciampini, Donatella; Morsch, Oliver

The development of powerful laser cooling and trapping techniques has made possible the controlled realization of dense and cold gaseous samples, thus opening the way for investigations in the ultracold temperature regimes not accessible with conventional techniques. A Bose-Einstein condensate (BEC) represents a peculiar gaseous state where all the particles reside in the same quantum mechanical state. Therefore BECs exhibit quantum mechanical phe-nomena on a macroscopic scale with a single quantum mechanical wavefunction describing the external degrees of freedom. That control of the external degrees of freedom is combined with a precise control of the internal degrees. The BEC investigation has become a very active area of research in contem-porary physics. The BEC study encompasses different subfields of physics, i.e., atomic and molecular physics, quantum optics, laser spectroscopy, solid state physics. Atomic physics and laser spectroscopy provide the methods for creating and manipulating the atomic and molecular BECs. However owing to the interactions between the particles composing the condensate and to the configuration of the external potential, concepts and methods from solid state physics are extensively used for BEC description.

Reduction of α,β-Unsaturated Ketones by Old Yellow Enzymes: Mechanistic Insights from Quantum Mechanics/Molecular Mechanics Calculations.

PubMed

Lonsdale, Richard; Reetz, Manfred T

2015-11-25

Enoate reductases catalyze the reduction of activated C═C bonds with high enantioselectivity. The oxidative half-reaction, which involves the addition of a hydride and a proton to opposite faces of the C═C bond, has been studied for the first time by hybrid quantum mechanics/molecular mechanics (QM/MM). The reduction of 2-cyclohexen-1-one by YqjM from Bacillus subtilis was selected as the model system. Two-dimensional QM/MM (B3LYP-D/OPLS2005) reaction pathways suggest that the hydride and proton are added as distinct steps, with the former step preceding the latter. Furthermore, we present interesting insights into the reactivity of this enzyme, including the weak binding of the substrate in the active site, the role of the two active site histidine residues for polarization of the substrate C═O bond, structural details of the transition states to hydride and proton transfer, and the role of Tyr196 as proton donor. The information presented here will be useful for the future design of enantioselective YqjM mutants for other substrates.

The application of quantum mechanics in structure-based drug design.

PubMed

Mucs, Daniel; Bryce, Richard A

2013-03-01

Computational chemistry has become an established and valuable component in structure-based drug design. However the chemical complexity of many ligands and active sites challenges the accuracy of the empirical potentials commonly used to describe these systems. Consequently, there is a growing interest in utilizing electronic structure methods for addressing problems in protein-ligand recognition. In this review, the authors discuss recent progress in the development and application of quantum chemical approaches to modeling protein-ligand interactions. The authors specifically consider the development of quantum mechanics (QM) approaches for studying large molecular systems pertinent to biology, focusing on protein-ligand docking, protein-ligand binding affinities and ligand strain on binding. Although computation of binding energies remains a challenging and evolving area, current QM methods can underpin improved docking approaches and offer detailed insights into ligand strain and into the nature and relative strengths of complex active site interactions. The authors envisage that QM will become an increasingly routine and valued tool of the computational medicinal chemist.

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.

Quantum mechanical design of enzyme active sites.

PubMed

Zhang, Xiyun; DeChancie, Jason; Gunaydin, Hakan; Chowdry, Arnab B; Clemente, Fernando R; Smith, Adam J T; Handel, T M; Houk, K N

2008-02-01

The design of active sites has been carried out using quantum mechanical calculations to predict the rate-determining transition state of a desired reaction in presence of the optimal arrangement of catalytic functional groups (theozyme). Eleven versatile reaction targets were chosen, including hydrolysis, dehydration, isomerization, aldol, and Diels-Alder reactions. For each of the targets, the predicted mechanism and the rate-determining transition state (TS) of the uncatalyzed reaction in water is presented. For the rate-determining TS, a catalytic site was designed using naturalistic catalytic units followed by an estimation of the rate acceleration provided by a reoptimization of the catalytic site. Finally, the geometries of the sites were compared to the X-ray structures of related natural enzymes. Recent advances in computational algorithms and power, coupled with successes in computational protein design, have provided a powerful context for undertaking such an endeavor. We propose that theozymes are excellent candidates to serve as the active site models for design processes.

Phosphorylation Reaction in cAPK Protein Kinase - Free Energy Quantum Mechanic/Molecular Mechanics Simulations.

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

Valiev, Marat; Yang, Jie; Adams, Joseph

2007-11-29

Protein kinases catalyze the transfer of the γ-phosphoryl group from ATP, a key regulatory process governing signalling pathways in eukaryotic cells. The structure of the active site in these enzymes is highly conserved implying common catalytic mechanism. In this work we investigate the reaction process in cAPK protein kinase (PKA) using a combined quantum mechanics and molecular mechanics approach. The novel computational features of our work include reaction pathway determination with nudged elastic band methodology and calculation of free energy profiles of the reaction process taking into account finite temperature fluctuations of the protein environment. We find that the transfermore » of the γ-phosphoryl group in the protein environment is an exothermic reaction with the reaction barrier of 15 kcal/mol.« less

Quantum-Enhanced Sensing Based on Time Reversal of Nonlinear Dynamics.

PubMed

Linnemann, D; Strobel, H; Muessel, W; Schulz, J; Lewis-Swan, R J; Kheruntsyan, K V; Oberthaler, M K

2016-07-01

We experimentally demonstrate a nonlinear detection scheme exploiting time-reversal dynamics that disentangles continuous variable entangled states for feasible readout. Spin-exchange dynamics of Bose-Einstein condensates is used as the nonlinear mechanism which not only generates entangled states but can also be time reversed by controlled phase imprinting. For demonstration of a quantum-enhanced measurement we construct an active atom SU(1,1) interferometer, where entangled state preparation and nonlinear readout both consist of parametric amplification. This scheme is capable of exhausting the quantum resource by detecting solely mean atom numbers. Controlled nonlinear transformations widen the spectrum of useful entangled states for applied quantum technologies.

Probability and Locality: Determinism Versus Indeterminism in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Dickson, William Michael

1995-01-01

Quantum mechanics is often taken to be necessarily probabilistic. However, this view of quantum mechanics appears to be more the result of historical accident than of careful analysis. Moreover, quantum mechanics in its usual form faces serious problems. Although the mathematical core of quantum mechanics--quantum probability theory- -does not face conceptual difficulties, the application of quantum probability to the physical world leads to problems. In particular, quantum mechanics seems incapable of describing our everyday macroscopic experience. Therefore, several authors have proposed new interpretations --including (but not limited to) modal interpretations, spontaneous localization interpretations, the consistent histories approach, and the Bohm theory--each of which deals with quantum-mechanical probabilities differently. Each of these interpretations promises to describe our macroscopic experience and, arguably, each succeeds. Is there any way to compare them? Perhaps, if we turn to another troubling aspect of quantum mechanics, non-locality. Non -locality is troubling because prima facie it threatens the compatibility of quantum mechanics with special relativity. This prima facie threat is mitigated by the no-signalling theorems in quantum mechanics, but nonetheless one may find a 'conflict of spirit' between nonlocality in quantum mechanics and special relativity. Do any of these interpretations resolve this conflict of spirit?. There is a strong relation between how an interpretation deals with quantum-mechanical probabilities and how it deals with non-locality. The main argument here is that only a completely deterministic interpretation can be completely local. That is, locality together with the empirical predictions of quantum mechanics (specifically, its strict correlations) entails determinism. But even with this entailment in hand, comparison of the various interpretations requires a look at each, to see how non-locality arises, or in the case of deterministic interpretations, whether it arises. The result of this investigation is that, at the least, deterministic interpretations are no worse off with respect to special relativity than indeterministic interpretations. This conclusion runs against a common view that deterministic interpretations, specifically the Bohm theory, have more difficulty with special relativity than other interpretations.

Conceptual Foundations of Quantum Mechanics:. the Role of Evidence Theory, Quantum Sets, and Modal Logic

NASA Astrophysics Data System (ADS)

Resconi, Germano; Klir, George J.; Pessa, Eliano

Recognizing that syntactic and semantic structures of classical logic are not sufficient to understand the meaning of quantum phenomena, we propose in this paper a new interpretation of quantum mechanics based on evidence theory. The connection between these two theories is obtained through a new language, quantum set theory, built on a suggestion by J. Bell. Further, we give a modal logic interpretation of quantum mechanics and quantum set theory by using Kripke's semantics of modal logic based on the concept of possible worlds. This is grounded on previous work of a number of researchers (Resconi, Klir, Harmanec) who showed how to represent evidence theory and other uncertainty theories in terms of modal logic. Moreover, we also propose a reformulation of the many-worlds interpretation of quantum mechanics in terms of Kripke's semantics. We thus show how three different theories — quantum mechanics, evidence theory, and modal logic — are interrelated. This opens, on one hand, the way to new applications of quantum mechanics within domains different from the traditional ones, and, on the other hand, the possibility of building new generalizations of quantum mechanics itself.

A New Ontological View of the Quantum Measurement Problem

DTIC Science & Technology

2005-06-13

broader issues in the foundations of quantum mechanics as well. In this scenario, a quantum measurement is a nonequilibrium phase transition in a...the foundations of quantum mechan - ics as well. In this scenario a quantum measurement is a non-equilibrium phase transition in a “resonant cavity...ontology, and the probabilistic element is removed from the foundations of quantum mechanics , its apparent presence in the quantum measurement being solely

I-V characterization of a quantum well infrared photodetector with stepped and graded barriers

NASA Astrophysics Data System (ADS)

Nutku, F.; Erol, A.; Gunes, M.; Buklu, L. B.; Ergun, Y.; Arikan, M. C.

2012-09-01

I-V characterization of an n-type quantum well infrared photodetector which consists of stepped and graded barriers has been done under dark at temperatures between 20-300 K. Different current transport mechanisms and transition between them have been observed at temperature around 47 K. Activation energies of the electrons at various bias voltages have been obtained from the temperature dependent I-V measurements. Activation energy at zero bias has been calculated by extrapolating the bias dependence of the activation energies. Ground state energies and barrier heights of the four different quantum wells have been calculated by using an iterative technique, which depends on experimentally obtained activation energy. Ground state energies also have been calculated with transfer matrix technique and compared with iteration results. Incorporating the effect of high electron density induced electron exchange interaction on ground state energies; more consistent results with theoretical transfer matrix calculations have been obtained.

Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.

PubMed

Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

2015-06-28

The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.

Investigation of the CH3Cl + CN- reaction in water: Multilevel quantum mechanics/molecular mechanics study

NASA Astrophysics Data System (ADS)

Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

2015-06-01

The CH3Cl + CN- reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ˜11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.

Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds

PubMed Central

Alov, Petko; Tsakovska, Ivanka; Pajeva, Ilza

2015-01-01

For more than half a century free radical-induced alterations at cellular and organ levels have been investigated as a probable underlying mechanism of a number of adverse health conditions. Consequently, significant research efforts have been spent for discovering more effective and potent antioxidants / free radical scavengers for treatment of these adverse conditions. Being by far the most used antioxidants among natural and synthetic compounds, mono- and polyphenols have been the focus of both experimental and computational research on mechanisms of free radical scavenging. Quantum chemical studies have provided a significant amount of data on mechanisms of reactions between phenolic compounds and free radicals outlining a number of properties with a key role for the radical scavenging activity and capacity of phenolics. The obtained quantum chemical parameters together with other molecular descriptors have been used in quantitative structure-activity relationship (QSAR) analyses for the design of new more effective phenolic antioxidants and for identification of the most useful natural antioxidant phenolics. This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade. PMID:25547098

Computational studies of free radical-scavenging properties of phenolic compounds.

PubMed

Alov, Petko; Tsakovska, Ivanka; Pajeva, Ilza

2015-01-01

For more than half a century free radical-induced alterations at cellular and organ levels have been investigated as a probable underlying mechanism of a number of adverse health conditions. Consequently, significant research efforts have been spent for discovering more effective and potent antioxidants / free radical scavengers for treatment of these adverse conditions. Being by far the most used antioxidants among natural and synthetic compounds, mono- and polyphenols have been the focus of both experimental and computational research on mechanisms of free radical scavenging. Quantum chemical studies have provided a significant amount of data on mechanisms of reactions between phenolic compounds and free radicals outlining a number of properties with a key role for the radical scavenging activity and capacity of phenolics. The obtained quantum chemical parameters together with other molecular descriptors have been used in quantitative structure-activity relationship (QSAR) analyses for the design of new more effective phenolic antioxidants and for identification of the most useful natural antioxidant phenolics. This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade.

Quantum-coherent coupling of a mechanical oscillator to an optical cavity mode.

PubMed

Verhagen, E; Deléglise, S; Weis, S; Schliesser, A; Kippenberg, T J

2012-02-01

Optical laser fields have been widely used to achieve quantum control over the motional and internal degrees of freedom of atoms and ions, molecules and atomic gases. A route to controlling the quantum states of macroscopic mechanical oscillators in a similar fashion is to exploit the parametric coupling between optical and mechanical degrees of freedom through radiation pressure in suitably engineered optical cavities. If the optomechanical coupling is 'quantum coherent'--that is, if the coherent coupling rate exceeds both the optical and the mechanical decoherence rate--quantum states are transferred from the optical field to the mechanical oscillator and vice versa. This transfer allows control of the mechanical oscillator state using the wide range of available quantum optical techniques. So far, however, quantum-coherent coupling of micromechanical oscillators has only been achieved using microwave fields at millikelvin temperatures. Optical experiments have not attained this regime owing to the large mechanical decoherence rates and the difficulty of overcoming optical dissipation. Here we achieve quantum-coherent coupling between optical photons and a micromechanical oscillator. Simultaneously, coupling to the cold photon bath cools the mechanical oscillator to an average occupancy of 1.7 ± 0.1 motional quanta. Excitation with weak classical light pulses reveals the exchange of energy between the optical light field and the micromechanical oscillator in the time domain at the level of less than one quantum on average. This optomechanical system establishes an efficient quantum interface between mechanical oscillators and optical photons, which can provide decoherence-free transport of quantum states through optical fibres. Our results offer a route towards the use of mechanical oscillators as quantum transducers or in microwave-to-optical quantum links.

Quantum Information in Non-physics Departments at Liberal Arts Colleges

NASA Astrophysics Data System (ADS)

Westmoreland, Michael

2012-02-01

Quantum information and quantum computing have changed our thinking about the basic concepts of quantum physics. These fields have also introduced exciting new applications of quantum mechanics such as quantum cryptography and non-interactive measurement. It is standard to teach such topics only to advanced physics majors who have completed coursework in quantum mechanics. Recent encounters with teaching quantum cryptography to non-majors and a bout of textbook-writing suggest strategies for teaching this interesting material to those without the standard quantum mechanics background. This talk will share some of those strategies.

Development and validation of an achievement test in introductory quantum mechanics: The Quantum Mechanics Visualization Instrument (QMVI)

NASA Astrophysics Data System (ADS)

Cataloglu, Erdat

The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate positive correlation coefficient of 0.42 observed between students' QMVI scores and their final course grades was also consistent with expectations in a valid instrument. In addition, the Cronbach-alpha reliability coefficient of the QMVI was found to be 0.82. Limited findings were drawn on students' understanding of introductory quantum mechanics concepts. Data suggested that the construct of quantum mechanics understanding is most likely multidimensional and the Main Topic defined as "Quantum Mechanics Postulates" may be an especially important factor for students in acquiring a successful understanding of quantum mechanics.

Theory of the Decoherence Effect in Finite and Infinite Open Quantum Systems Using the Algebraic Approach

NASA Astrophysics Data System (ADS)

Blanchard, Philippe; Hellmich, Mario; Ługiewicz, Piotr; Olkiewicz, Robert

Quantum mechanics is the greatest revision of our conception of the character of the physical world since Newton. Consequently, David Hilbert was very interested in quantum mechanics. He and John von Neumann discussed it frequently during von Neumann's residence in Göttingen. He published in 1932 his book Mathematical Foundations of Quantum Mechanics. In Hilbert's opinion it was the first exposition of quantum mechanics in a mathematically rigorous way. The pioneers of quantum mechanics, Heisenberg and Dirac, neither had use for rigorous mathematics nor much interest in it. Conceptually, quantum theory as developed by Bohr and Heisenberg is based on the positivism of Mach as it describes only observable quantities. It first emerged as a result of experimental data in the form of statistical observations of quantum noise, the basic concept of quantum probability.

Single-hidden-layer feed-forward quantum neural network based on Grover learning.

PubMed

Liu, Cheng-Yi; Chen, Chein; Chang, Ching-Ter; Shih, Lun-Min

2013-09-01

In this paper, a novel single-hidden-layer feed-forward quantum neural network model is proposed based on some concepts and principles in the quantum theory. By combining the quantum mechanism with the feed-forward neural network, we defined quantum hidden neurons and connected quantum weights, and used them as the fundamental information processing unit in a single-hidden-layer feed-forward neural network. The quantum neurons make a wide range of nonlinear functions serve as the activation functions in the hidden layer of the network, and the Grover searching algorithm outstands the optimal parameter setting iteratively and thus makes very efficient neural network learning possible. The quantum neuron and weights, along with a Grover searching algorithm based learning, result in a novel and efficient neural network characteristic of reduced network, high efficient training and prospect application in future. Some simulations are taken to investigate the performance of the proposed quantum network and the result show that it can achieve accurate learning. Copyright © 2013 Elsevier Ltd. All rights reserved.

On the quantum mechanics of consciousness, with application to anomalous phenomena

NASA Astrophysics Data System (ADS)

Jahn, Robert G.; Dunne, Brenda J.

1986-08-01

Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts and formalisms of elementary quantum mechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantum mechanical wave function, and its environment by an appropriate potential profile, Schrödinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition. With these established, a number of the generic features of quantum mechanics, such as the wave/particle duality, and the uncertainty, indistinguishability, and exclusion principles, display metaphoric relevance to familiar individual and collective experiences. Similarly, such traditional quantum theoretic exercises as the central force field and atomic structure, covalent molecular bonds, barrier penetration, and quantum statistical collective behavior become useful analogies for representation of a variety of consciousness experiences, both normal and anomalous, and for the design of experiments to study these systematically.

From classical to quantum mechanics: ``How to translate physical ideas into mathematical language''

NASA Astrophysics Data System (ADS)

Bergeron, H.

2001-09-01

Following previous works by E. Prugovečki [Physica A 91A, 202 (1978) and Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)] on common features of classical and quantum mechanics, we develop a unified mathematical framework for classical and quantum mechanics (based on L2-spaces over classical phase space), in order to investigate to what extent quantum mechanics can be obtained as a simple modification of classical mechanics (on both logical and analytical levels). To obtain this unified framework, we split quantum theory in two parts: (i) general quantum axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators, and so on) and (ii) quantum mechanics proper that specifies the Hilbert space as L2(Rn); the Heisenberg rule [pi,qj]=-iℏδij with p=-iℏ∇, the free Hamiltonian H=-ℏ2Δ/2m and so on. We show that general quantum axiomatics (up to a supplementary "axiom of classicity") can be used as a nonstandard mathematical ground to formulate physical ideas and equations of ordinary classical statistical mechanics. So, the question of a "true quantization" with "ℏ" must be seen as an independent physical problem not directly related with quantum formalism. At this stage, we show that this nonstandard formulation of classical mechanics exhibits a new kind of operation that has no classical counterpart: this operation is related to the "quantization process," and we show why quantization physically depends on group theory (the Galilei group). This analytical procedure of quantization replaces the "correspondence principle" (or canonical quantization) and allows us to map classical mechanics into quantum mechanics, giving all operators of quantum dynamics and the Schrödinger equation. The great advantage of this point of view is that quantization is based on concrete physical arguments and not derived from some "pure algebraic rule" (we exhibit also some limit of the correspondence principle). Moreover spins for particles are naturally generated, including an approximation of their interaction with magnetic fields. We also recover by this approach the semi-classical formalism developed by E. Prugovečki [Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)].

Foreword: Unperformed Experiments Have No Results

NASA Astrophysics Data System (ADS)

Fuchs, C. A.; Larsson, J.-Å.

2009-03-01

This year in Växjö we thought we would try an experiment—it felt high time for a new result. Much of the foundations discussion of previous years has focussed on EPR-style arguments and the meaning and experimental validity of various Bell inequality violations. Yet, there is another pillar of the quantum foundations puzzle that has hardly received any attention in our great series of meetings: It is the phenomenon first demonstrated by Kochen and Specker, quantum contextuality. Recently there has been a rapid growth of activity aimed toward better understanding this aspect of quantum mechanics, which Asher Peres sloganized by the phrase, "unperformed experiments have no results." Below is a sampling of some important papers on the topic for the reader not yet familiar with the subject. What is the source of this phenomenon? Does it depend only on high level features of quantum mechanics, or is it deep in the conceptual framework on which the theory rests? Might it, for instance, arise from the way quantum mechanics amends the classic laws of probability? What are the mathematically simplest ways contextuality can be demonstrated? How might the known results be made amenable to experimental tests? These were the sorts of discussions we hoped the session would foster.

Quantum mechanics and the psyche

NASA Astrophysics Data System (ADS)

Galli Carminati, G.; Martin, F.

2008-07-01

In this paper we apply the last developments of the theory of measurement in quantum mechanics to the phenomenon of consciousness and especially to the awareness of unconscious components. Various models of measurement in quantum mechanics can be distinguished by the fact that there is, or there is not, a collapse of the wave function. The passive aspect of consciousness seems to agree better with models in which there is no collapse of the wave function, whereas in the active aspect of consciousness—i.e., that which goes together with an act or a choice—there seems to be a collapse of the wave function. As an example of the second possibility we study in detail the photon delayed-choice experiment and its consequences for subjective or psychological time. We apply this as an attempt to explain synchronicity phenomena. As a model of application of the awareness of unconscious components we study the mourning process. We apply also the quantum paradigm to the phenomenon of correlation at a distance between minds, as well as to group correlations that appear during group therapies or group training. Quantum entanglement leads to the formation of group unconscious or collective unconscious. Finally we propose to test the existence of such correlations during sessions of group training.

Quantum and Multidimensional Explanations in a Neurobiological Context of Mind.

PubMed

Korf, Jakob

2015-08-01

This article examines the possible relevance of physical-mathematical multidimensional or quantum concepts aiming at understanding the (human) mind in a neurobiological context. Some typical features of the quantum and multidimensional concepts are briefly introduced, including entanglement, superposition, holonomic, and quantum field theories. Next, we consider neurobiological principles, such as the brain and its emerging (physical) mind, evolutionary and ontological origins, entropy, syntropy/neg-entropy, causation, and brain energy metabolism. In many biological processes, including biochemical conversions, protein folding, and sensory perception, the ubiquitous involvement of quantum mechanisms is well recognized. Quantum and multidimensional approaches might be expected to help describe and model both brain and mental processes, but an understanding of their direct involvement in mental activity, that is, without mediation by molecular processes, remains elusive. More work has to be done to bridge the gap between current neurobiological and physical-mathematical concepts with their associated quantum-mind theories. © The Author(s) 2014.

A solid state source of photon triplets based on quantum dot molecules

PubMed Central

Khoshnegar, Milad; Huber, Tobias; Predojević, Ana; Dalacu, Dan; Prilmüller, Maximilian; Lapointe, Jean; Wu, Xiaohua; Tamarat, Philippe; Lounis, Brahim; Poole, Philip; Weihs, Gregor; Majedi, Hamed

2017-01-01

Producing advanced quantum states of light is a priority in quantum information technologies. In this context, experimental realizations of multipartite photon states would enable improved tests of the foundations of quantum mechanics as well as implementations of complex quantum optical networks and protocols. It is favourable to directly generate these states using solid state systems, for simpler handling and the promise of reversible transfer of quantum information between stationary and flying qubits. Here we use the ground states of two optically active coupled quantum dots to directly produce photon triplets. The formation of a triexciton in these ground states leads to a triple cascade recombination and sequential emission of three photons with strong correlations. We record 65.62 photon triplets per minute under continuous-wave pumping, surpassing rates of earlier reported sources. Our structure and data pave the way towards implementing multipartite photon entanglement and multi-qubit readout schemes in solid state devices. PMID:28604705

Advanced Concepts in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Esposito, Giampiero; Marmo, Giuseppe; Miele, Gennaro; Sudarshan, George

2014-11-01

Preface; 1. Introduction: the need for a quantum theory; 2. Experimental foundations of quantum theory; 3. Waves and particles; 4. Schrödinger picture, Heisenberg picture and probabilistic aspects; 5. Integrating the equations of motion; 6. Elementary applications: 1-dimensional problems; 7. Elementary applications: multidimensional problems; 8. Coherent states and related formalism; 9. Introduction to spin; 10. Symmetries in quantum mechanics; 11. Approximation methods; 12. Modern pictures of quantum mechanics; 13. Formulations of quantum mechanics and their physical implications; 14. Exam problems; Glossary of geometric concepts; References; Index.

Investigating the applicability of activity-based quantum mechanics in a few high school physics classrooms

NASA Astrophysics Data System (ADS)

Escalada, Lawrence Todd

Quantum physics is not traditionally introduced in high school physics courses because of the level of abstraction and mathematical formalism associated with the subject. As part of the Visual Quantum Mechanics project, activity-based instructional units have been developed that introduce quantum principles to students who have limited backgrounds in physics and mathematics. This study investigates the applicability of one unit, Solids & Light, that introduces quantum principles within the context of learning about light emitting diodes. An observation protocol, attitude surveys, and questionnaires were used to examine the implementation of materials and student-teacher interactions in various secondary physics classrooms. Aspects of Solids & Light including the use of hands-on activities, interactive computer programs, inexpensive materials, and the focus on conceptual understanding were very applicable in the various physics classrooms observed. Both teachers and students gave these instructional strategies favorable ratings in motivating students to make observations and to learn. These ratings were not significantly affected by gender or students, attitudes towards physics or computers. Solid's & Light was applicable in terms of content and teaching style for some teachers. However, a mismatch of teaching styles between some instructors and the unit posed some problems in determining applicability. Observations indicated that some instructors were not able to utilize the exploratory instructional strategy of Solid's & Light. Thus, Solids & Light must include additional support necessary to make the instructor comfortable with the subject matter and pedagogical style. With these revisions, Solids & Light, will have all the key components to make its implementation in a high school physics classroom a successful one.

Quantum Mechanics From the Cradle?

ERIC Educational Resources Information Center

Martin, John L.

1974-01-01

States that the major problem in learning quantum mechanics is often the student's ignorance of classical mechanics and that one conceptual hurdle in quantum mechanics is its statistical nature, in contrast to the determinism of classical mechanics. (MLH)

Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".

PubMed

Laskin, Nick

2016-06-01

The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.

Synthesis, Characterization, and Multimillion-Atom Simulation of Halogen-Based Energetic Materials for Agent Defeat

DTIC Science & Technology

2013-04-01

DTRA-TR-13-23 Synthesis, Characterization, and Multimillion -Atom Simulation of Halogen-Based Energetic Materials for Agent Defeat Approved for...reagents for the destruction of biologically active materials and a simulation of their reactions on a multimillion atom scale with quantum...explosives for destruction of chemical & biological agents. Multimillion -atom molecular dynamics simulations with quantum mechanical accuracy were

Quantum Optical Implementations of Current Quantum Computing Paradigms

DTIC Science & Technology

2005-05-01

Conferences and Proceedings: The results were presented at several conferences. These include: 1. M. O. Scully, " Foundations of Quantum Mechanics ", in...applications have revealed a strong connection between the fundamental aspects of quantum mechanics that governs physical systems and the informational...could be solved in polynomial time using quantum computers. Another set of problems where quantum mechanics can carry out computations substantially

Sub-Shot-Noise Transmission Measurement Enabled by Active Feed-Forward of Heralded Single Photons

NASA Astrophysics Data System (ADS)

Sabines-Chesterking, J.; Whittaker, R.; Joshi, S. K.; Birchall, P. M.; Moreau, P. A.; McMillan, A.; Cable, H. V.; O'Brien, J. L.; Rarity, J. G.; Matthews, J. C. F.

2017-07-01

Harnessing the unique properties of quantum mechanics offers the possibility of delivering alternative technologies that can fundamentally outperform their classical counterparts. These technologies deliver advantages only when components operate with performance beyond specific thresholds. For optical quantum metrology, the biggest challenge that impacts on performance thresholds is optical loss. Here, we demonstrate how including an optical delay and an optical switch in a feed-forward configuration with a stable and efficient correlated photon-pair source reduces the detector efficiency required to enable quantum-enhanced sensing down to the detection level of single photons and without postselection. When the switch is active, we observe a factor of improvement in precision of 1.27 for transmission measurement on a per-input-photon basis compared to the performance of a laser emitting an ideal coherent state and measured with the same detection efficiency as our setup. When the switch is inoperative, we observe no quantum advantage.

Axioms for quantum mechanics: relativistic causality, retrocausality, and the existence of a classical limit

NASA Astrophysics Data System (ADS)

Rohrlich, Daniel

Y. Aharonov and A. Shimony both conjectured that two axioms - relativistic causality (``no superluminal signalling'') and nonlocality - so nearly contradict each other that only quantum mechanics reconciles them. Can we indeed derive quantum mechanics, at least in part, from these two axioms? No: ``PR-box'' correlations show that quantum correlations are not the most nonlocal correlations consistent with relativistic causality. Here we replace ``nonlocality'' with ``retrocausality'' and supplement the axioms of relativistic causality and retrocausality with a natural and minimal third axiom: the existence of a classical limit, in which macroscopic observables commute. That is, just as quantum mechanics has a classical limit, so must any generalization of quantum mechanics. In this limit, PR-box correlations violaterelativistic causality. Generalized to all stronger-than-quantum bipartite correlations, this result is a derivation of Tsirelson's bound (a theorem of quantum mechanics) from the three axioms of relativistic causality, retrocausality and the existence of a classical limit. Although the derivation does not assume quantum mechanics, it points to the Hilbert space structure that underlies quantum correlations. I thank the John Templeton Foundation (Project ID 43297) and the Israel Science Foundation (Grant No. 1190/13) for support.

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.

Quantum Speedup for Active Learning Agents

NASA Astrophysics Data System (ADS)

Paparo, Giuseppe Davide; Dunjko, Vedran; Makmal, Adi; Martin-Delgado, Miguel Angel; Briegel, Hans J.

2014-07-01

Can quantum mechanics help us build intelligent learning agents? A defining signature of intelligent behavior is the capacity to learn from experience. However, a major bottleneck for agents to learn in real-life situations is the size and complexity of the corresponding task environment. Even in a moderately realistic environment, it may simply take too long to rationally respond to a given situation. If the environment is impatient, allowing only a certain time for a response, an agent may then be unable to cope with the situation and to learn at all. Here, we show that quantum physics can help and provide a quadratic speedup for active learning as a genuine problem of artificial intelligence. This result will be particularly relevant for applications involving complex task environments.

Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

PubMed Central

Putz, Mihai V.; Putz, Ana-Maria; Lazea, Marius; Ienciu, Luciana; Chiriac, Adrian

2009-01-01

Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) “wave” and “conversion factor” in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (metabolization) of molecular (concentration) effects while indicating the structural (quantum) based influential/detrimental role on bio-/eco- effect in a causal manner rather than by simple inspection of measured values; the introduced QuaSAR method is then illustrated for a study of the activity of a series of flavonoids on breast cancer resistance protein. PMID:19399244

Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain

NASA Astrophysics Data System (ADS)

Kimizuka, Hajime; Ogata, Shigenobu; Shiga, Motoyuki

2018-01-01

Understanding the underlying mechanism of the nanostructure-mediated high diffusivity of H in Pd is of recent scientific interest and also crucial for industrial applications. Here, we present a decisive scenario explaining the emergence of the fast lattice-diffusion mode of interstitial H in face-centered cubic Pd, based on the quantum mechanical natures of both electrons and nuclei under finite strains. Ab initio path-integral molecular dynamics was applied to predict the temperature- and strain-dependent free energy profiles for H migration in Pd over a temperature range of 150-600 K and under hydrostatic tensile strains of 0.0%-2.4%; such strain conditions are likely to occur in real systems, especially around the elastic fields induced by nanostructured defects. The simulated results revealed that, for preferential H location at octahedral sites, as in unstrained Pd, the activation barrier for H migration (Q ) was drastically increased with decreasing temperature owing to nuclear quantum effects. In contrast, as tetrahedral sites increased in stability with lattice expansion, nuclear quantum effects became less prominent and ceased impeding H migration. This implies that the nature of the diffusion mechanism gradually changes from quantum- to classical-like as the strain is increased. For H atoms in Pd at the hydrostatic strain of ˜2.4 % , we determined that the mechanism promoted fast lattice diffusion (Q =0.11 eV) of approximately 20 times the rate of conventional H diffusion (Q =0.23 eV) in unstrained Pd at a room temperature of 300 K.

Insights into Teaching Quantum Mechanics in Secondary and Lower Undergraduate Education

ERIC Educational Resources Information Center

Krijtenburg-Lewerissa, K.; Pol, H. J.; Brinkman, A.; van Joolingen, W. R.

2017-01-01

This study presents a review of the current state of research on teaching quantum mechanics in secondary and lower undergraduate education. A conceptual approach to quantum mechanics is being implemented in more and more introductory physics courses around the world. Because of the differences between the conceptual nature of quantum mechanics and…

Quantum entanglement in photoactive prebiotic systems.

PubMed

Tamulis, Arvydas; Grigalavicius, Mantas

2014-06-01

This paper contains the review of quantum entanglement investigations in living systems, and in the quantum mechanically modelled photoactive prebiotic kernel systems. We define our modelled self-assembled supramolecular photoactive centres, composed of one or more sensitizer molecules, precursors of fatty acids and a number of water molecules, as a photoactive prebiotic kernel systems. We propose that life first emerged in the form of such minimal photoactive prebiotic kernel systems and later in the process of evolution these photoactive prebiotic kernel systems would have produced fatty acids and covered themselves with fatty acid envelopes to become the minimal cells of the Fatty Acid World. Specifically, we model self-assembling of photoactive prebiotic systems with observed quantum entanglement phenomena. We address the idea that quantum entanglement was important in the first stages of origins of life and evolution of the biospheres because simultaneously excite two prebiotic kernels in the system by appearance of two additional quantum entangled excited states, leading to faster growth and self-replication of minimal living cells. The quantum mechanically modelled possibility of synthesizing artificial self-reproducing quantum entangled prebiotic kernel systems and minimal cells also impacts the possibility of the most probable path of emergence of protocells on the Earth or elsewhere. We also examine the quantum entangled logic gates discovered in the modelled systems composed of two prebiotic kernels. Such logic gates may have application in the destruction of cancer cells or becoming building blocks of new forms of artificial cells including magnetically active ones.

Investigating and Improving Student Understanding of Key Ideas in Quantum Mechanics throughout Instruction

NASA Astrophysics Data System (ADS)

Emigh, Paul Jeffrey

This dissertation describes research on student understanding of quantum mechanics across multiple levels of instruction. The primary focus has been to identify patterns in student reasoning related to key concepts in quantum mechanics. The specific topics include quantum measurements, time dependence, vector spaces, and angular momentum. The research has spanned a variety of different quantum courses intended for introductory physics students, upper-division physics majors, and graduate students in physics. The results of this research have been used to develop a set of curriculum, Tutorials in Physics: Quantum Mechanics, for addressing the most persistent student difficulties. We document both the development of this curriculum and how it has impacted and improved student understanding of quantum mechanics.

Quantum mechanics: The Bayesian theory generalized to the space of Hermitian matrices

NASA Astrophysics Data System (ADS)

Benavoli, Alessio; Facchini, Alessandro; Zaffalon, Marco

2016-10-01

We consider the problem of gambling on a quantum experiment and enforce rational behavior by a few rules. These rules yield, in the classical case, the Bayesian theory of probability via duality theorems. In our quantum setting, they yield the Bayesian theory generalized to the space of Hermitian matrices. This very theory is quantum mechanics: in fact, we derive all its four postulates from the generalized Bayesian theory. This implies that quantum mechanics is self-consistent. It also leads us to reinterpret the main operations in quantum mechanics as probability rules: Bayes' rule (measurement), marginalization (partial tracing), independence (tensor product). To say it with a slogan, we obtain that quantum mechanics is the Bayesian theory in the complex numbers.

Teaching Quantum Mechanics on an Introductory Level.

ERIC Educational Resources Information Center

Muller, Rainer; Wiesner, Hartmut

2002-01-01

Presents a new research-based course on quantum mechanics in which the conceptual issues of quantum mechanics are taught at an introductory level. Involves students in the discovery of how quantum phenomena deviate from classical everyday experiences. (Contains 31 references.) (Author/YDS)

Gaussian effective potential: Quantum mechanics

NASA Astrophysics Data System (ADS)

Stevenson, P. M.

1984-10-01

We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantum mechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.

Reaction Mechanism of Mycobacterium Tuberculosis Glutamine Synthetase Using Quantum Mechanics/Molecular Mechanics Calculations.

PubMed

Moreira, Cátia; Ramos, Maria J; Fernandes, Pedro Alexandrino

2016-06-27

This paper is devoted to the understanding of the reaction mechanism of mycobacterium tuberculosis glutamine synthetase (mtGS) with atomic detail, using computational quantum mechanics/molecular mechanics (QM/MM) methods at the ONIOM M06-D3/6-311++G(2d,2p):ff99SB//B3LYP/6-31G(d):ff99SB level of theory. The complete reaction undergoes a three-step mechanism: the spontaneous transfer of phosphate from ATP to glutamate upon ammonium binding (ammonium quickly loses a proton to Asp54), the attack of ammonia on phosphorylated glutamate (yielding protonated glutamine), and the deprotonation of glutamine by the leaving phosphate. This exothermic reaction has an activation free energy of 21.5 kcal mol(-1) , which is consistent with that described for Escherichia coli glutamine synthetase (15-17 kcal mol(-1) ). The participating active site residues have been identified and their role and energy contributions clarified. This study provides an insightful atomic description of the biosynthetic reaction that takes place in this enzyme, opening doors for more accurate studies for developing new anti-tuberculosis therapies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Facets of contextual realism in quantum mechanics

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

Pan, Alok Kumar; Home, Dipankar

2011-09-23

In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantum mechanics. First line of study concerns the violations of the noncontextual realist models by quantum mechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantum mechanics.

Local quantum measurement and no-signaling imply quantum correlations.

PubMed

Barnum, H; Beigi, S; Boixo, S; Elliott, M B; Wehner, S

2010-04-09

We show that, assuming that quantum mechanics holds locally, the finite speed of information is the principle that limits all possible correlations between distant parties to be quantum mechanical as well. Local quantum mechanics means that a Hilbert space is assigned to each party, and then all local positive-operator-valued measurements are (in principle) available; however, the joint system is not necessarily described by a Hilbert space. In particular, we do not assume the tensor product formalism between the joint systems. Our result shows that if any experiment would give nonlocal correlations beyond quantum mechanics, quantum theory would be invalidated even locally.

Quantum Biometrics with Retinal Photon Counting

NASA Astrophysics Data System (ADS)

Loulakis, M.; Blatsios, G.; Vrettou, C. S.; Kominis, I. K.

2017-10-01

It is known that the eye's scotopic photodetectors, rhodopsin molecules, and their associated phototransduction mechanism leading to light perception, are efficient single-photon counters. We here use the photon-counting principles of human rod vision to propose a secure quantum biometric identification based on the quantum-statistical properties of retinal photon detection. The photon path along the human eye until its detection by rod cells is modeled as a filter having a specific transmission coefficient. Precisely determining its value from the photodetection statistics registered by the conscious observer is a quantum parameter estimation problem that leads to a quantum secure identification method. The probabilities for false-positive and false-negative identification of this biometric technique can readily approach 10-10 and 10-4, respectively. The security of the biometric method can be further quantified by the physics of quantum measurements. An impostor must be able to perform quantum thermometry and quantum magnetometry with energy resolution better than 10-9ℏ , in order to foil the device by noninvasively monitoring the biometric activity of a user.

Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations.

PubMed

Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco

2016-09-13

The fast and constant development of drug resistant bacteria represents a serious medical emergency. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this work, we investigated, at the atomistic level, the mechanisms of hydrolysis of Meropenem by OXA-23, a class D β-lactamase, combining unbiased classical molecular dynamics and umbrella sampling simulations with classical force field-based and quantum mechanics/molecular mechanics potentials. Our calculations provide a detailed structural and dynamic picture of the molecular steps leading to the formation of the Meropenem-OXA-23 covalent adduct, the subsequent hydrolysis, and the final release of the inactive antibiotic. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements, validating the expected reaction path.

Buonomano against Bell: Nonergodicity or nonlocality?

NASA Astrophysics Data System (ADS)

Khrennikov, Andrei

The aim of this note is to attract attention of the quantum foundational community to the fact that in Bell’s arguments, one cannot distinguish two hypotheses: (a) quantum mechanics is nonlocal, (b) quantum mechanics is nonergodic. Therefore, experimental violations of Bell’s inequality can be as well interpreted as supporting the hypothesis that stochastic processes induced by quantum measurements are nonergodic. The latter hypothesis was discussed actively by Buonomano since 1980. However, in contrast to Bell’s hypothesis on nonlocality, it did not attract so much attention. The only experiment testing the hypothesis on nonergodicity was performed in neutron interferometry (by Summhammer, in 1989). This experiment can be considered as rejecting this hypothesis. However, it cannot be considered as a decisive experiment. New experiments are badly needed. We point out that a nonergodic model can be realistic, i.e. the distribution of hidden (local!) variables is well-defined. We also discuss coupling of violation of the Bell inequality with violation of the condition of weak mixing for ergodic dynamical systems.

EDITORIAL: Focus on Mechanical Systems at the Quantum Limit FOCUS ON MECHANICAL SYSTEMS AT THE QUANTUM LIMIT

NASA Astrophysics Data System (ADS)

Aspelmeyer, Markus; Schwab, Keith

2008-09-01

The last five years have witnessed an amazing development in the field of nano- and micromechanics. What was widely considered fantasy ten years ago is about to become an experimental reality: the quantum regime of mechanical systems is within reach of current experiments. Two factors (among many) have contributed significantly to this situation. As part of the widespread effort into nanoscience and nanofabrication, it is now possible to produce high-quality nanomechanical and micromechanical resonators, spanning length scales of millimetres to nanometres, and frequencies from kilohertz to gigahertz. Researchers coupled these mechanical elements to high-sensitivity actuation and readout systems such as single-electron transistors, quantum dots, atomic point contacts, SQUID loops, high-finesse optical or microwave-cavities etc. Some of these ultra-sensitive readout schemes are in principle capable of detection at the quantum limit and a large part of the experimental effort is at present devoted to achieving this. On the other hand, the fact that the groups working in the field come from various different physics backgrounds—the authors of this editorial are a representative sample—has been a constant source of inspiration for helpful theoretical and experimental tools that have been adapted from other fields to the mechanical realm. To name just one example: ideas from quantum optics have led to the recent demonstration (both in theory and experiment) that coupling a mechanical resonator to a high-finesse optical cavity can be fully analogous to the well-known sideband-resolved laser cooling of ions and hence is capable in principle of cooling a mechanical mode into its quantum ground state. There is no doubt that such interdisciplinarity has been a crucial element for the development of the field. It is interesting to note that a very similar sociological phenomenon occurred earlier in the quantum information community, an area which is deeply enriched by the diverse backgrounds and approaches of the researchers. As diverse as the approaches are the manifold of goals and perspectives for operating mechanical systems close to or within the quantum regime. Already now, nanomechanical sensors achieve single-molecule mass detection and magnetic resonance force detection from single-electron spins although they are operated far from quantum. Quantum-limited mechanical devices promise a new technology with hitherto unachieved performance for high-resolution sensing. This is also of high relevance for macroscopic mechanical resonators used in gravitational wave detectors. Furthermore, the increasing capability to couple mechanical modes to individual quantum systems raises the interesting question of whether mechanics can serve as a quantum bus in hybrid implementations of quantum information processing. Finally, the possibility of generating quantum superposition states that involve displacements of a massive macroscopic object (such as the center of mass of a mechanical beam) provides a completely new parameter regime for testing quantum theory over the amazing range from nanomechanical objects of several picograms up to gram-scale mirrors used in gravitational wave interferometers. We are looking forward to these fascinating developments! This Focus Issue is intended to highlight the present status of the field and to provide both introduction and motivation for students and researchers who want to get familiar with this exciting area or even want to join it. It also complements the conference activities of our community during the last year, where a series of dedicated invited sessions at several international conferences (APS March Meeting 2008, CLEO/QELS 2008, OSA Frontiers in Optics 2008, PQE 2008/2009 etc) culminated in the first Gordon Conference on 'Mechanical Systems at the Quantum Limit'. Given the fast development of the field it was not surprising to see that during the collection of the following contributions new progress was reported almost on a monthly basis and new groups entered the field. We intend to keep submission to this Focus Issue open for some time and invite everyone to share their latest results with us. And finally, a note to our fellow colleagues: keep up the good work! We would like to call the next Focus Issue 'Mechanical Systems IN the Quantum Regime'. Focus on Mechanical Systems at the Quantum Limit Contents Parametric coupling between macroscopic quantum resonators L Tian, M S Allman and R W Simmonds Quantum noise in a nanomechanical Duffing resonator E Babourina-Brooks, A Doherty and G J Milburn Creating and verifying a quantum superposition in a micro-optomechanical system Dustin Kleckner, Igor Pikovski, Evan Jeffrey, Luuk Ament, Eric Eliel, Jeroen van den Brink and Dirk Bouwmeester Ground-state cooling of a nanomechanical resonator via a Cooper-pair box qubit Konstanze Jaehne, Klemens Hammerer and Margareta Wallquist Dissipation in circuit quantum electrodynamics: lasing and cooling of a low-frequency oscillator Julian Hauss, Arkady Fedorov, Stephan André, Valentina Brosco, Carsten Hutter, Robin Kothari, Sunil Yeshwanth, Alexander Shnirman and Gerd Schön Route to ponderomotive entanglement of light via optically trapped mirrors Christopher Wipf, Thomas Corbitt, Yanbei Chen and Nergis Mavalvala Nanomechanical-resonator-assisted induced transparency in a Cooper-pair box system Xiao-Zhong Yuan, Hsi-Sheng Goan, Chien-Hung Lin, Ka-Di Zhu and Yi-Wen Jiang High-sensitivity monitoring of micromechanical vibration using optical whispering gallery mode resonators A Schliesser, G Anetsberger, R Rivière, O Arcizet and T J Kippenberg Optomechanical to mechanical entanglement transformation Giovanni Vacanti, Mauro Paternostro, G Massimo Palma and Vlatko Vedral The optomechanical instability in the quantum regime Max Ludwig, Björn Kubala and Florian Marquardt Quantum limits of photothermal and radiation pressure cooling of a movable mirror M Pinard and A Dantan Mechanical feedback in the high-frequency limit R El Boubsi, O Usmani and Ya M Blanter Back-action evasion and squeezing of a mechanical resonator using a cavity detector A A Clerk, F Marquardt and K Jacobs Simultaneous cooling and entanglement of mechanical modes of a micromirror in an optical cavity Claudiu Genes, David Vitali and Paolo Tombesi Dispersive optomechanics: a membrane inside a cavity A M Jayich, J C Sankey, B M Zwickl, C Yang, J D Thompson, S M Girvin, A A Clerk, F Marquardt and J G E Harris Cavity-assisted backaction cooling of mechanical resonators I Wilson-Rae, N Nooshi, J Dobrindt, T J Kippenberg and W Zwerger Cavity cooling of a nanomechanical resonator by light scattering I Favero and K Karrai Probing the quantum coherence of a nanomechanical resonator using a superconducting qubit: II. Implementation M P Blencowe and A D Armour Probing the quantum coherence of a nanomechanical resonator using a superconducting qubit: I. Echo scheme A D Armour and M P Blencowe Nanoelectromechanics of suspended carbon nanotubes A K Hüttel, M Poot, B Witkamp and H S J van der Zant Prospects for cooling nanomechanical motion by coupling to a superconducting microwave resonator J D Teufel, C A Regal and K W Lehnert

Cognitive Issues in Learning Advanced Physics: An Example from Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha; Zhu, Guangtian

2009-11-01

We are investigating cognitive issues in learning quantum mechanics in order to develop effective teaching and learning tools. The analysis of cognitive issues is particularly important for bridging the gap between the quantitative and conceptual aspects of quantum mechanics and for ensuring that the learning tools help students build a robust knowledge structure. We discuss the cognitive aspects of quantum mechanics that are similar or different from those of introductory physics and their implications for developing strategies to help students develop a good grasp of quantum mechanics.

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.

Testing Nonassociative Quantum Mechanics.

PubMed

Bojowald, Martin; Brahma, Suddhasattwa; Büyükçam, Umut

2015-11-27

The familiar concepts of state vectors and operators in quantum mechanics rely on associative products of observables. However, these notions do not apply to some exotic systems such as magnetic monopoles, which have long been known to lead to nonassociative algebras. Their quantum physics has remained obscure. This Letter presents the first derivation of potentially testable physical results in nonassociative quantum mechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantum mechanics with standard magnetic fields.

From Einstein-Podolsky-Rosen paradox to quantum nonlocality: experimental investigation of quantum correlations

NASA Astrophysics Data System (ADS)

Xu, Jin-Shi; Li, Chuan-Feng; Guo, Guang-Can

2016-11-01

In 1935, Einstein, Podolsky and Rosen published their influential paper proposing a now famous paradox (the EPR paradox) that threw doubt on the completeness of quantum mechanics. Two fundamental concepts: entanglement and steering, were given in the response to the EPR paper by Schrodinger, which both reflect the nonlocal nature of quantum mechanics. In 1964, John Bell obtained an experimentally testable inequality, in which its violation contradicts the prediction of local hidden variable models and agrees with that of quantum mechanics. Since then, great efforts have been made to experimentally investigate the nonlocal feature of quantum mechanics and many distinguished quantum properties were observed. In this work, along with the discussion of the development of quantum nonlocality, we would focus on our recent experimental efforts in investigating quantum correlations and their applications with optical systems, including the study of entanglement-assisted entropic uncertainty principle, Einstein-Podolsky-Rosen steering and the dynamics of quantum correlations.

Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.

PubMed

Li, Hongzhi; Yang, Wei

2007-03-21

An approach is developed in the replica exchange framework to enhance conformational sampling for the quantum mechanical (QM) potential based molecular dynamics simulations. Importantly, with our enhanced sampling treatment, a decent convergence for electronic structure self-consistent-field calculation is robustly guaranteed, which is made possible in our replica exchange design by avoiding direct structure exchanges between the QM-related replicas and the activated (scaled by low scaling parameters or treated with high "effective temperatures") molecular mechanical (MM) replicas. Although the present approach represents one of the early efforts in the enhanced sampling developments specifically for quantum mechanical potentials, the QM-based simulations treated with the present technique can possess the similar sampling efficiency to the MM based simulations treated with the Hamiltonian replica exchange method (HREM). In the present paper, by combining this sampling method with one of our recent developments (the dual-topology alchemical HREM approach), we also introduce a method for the sampling enhanced QM-based free energy calculations.

Hidden Statistics Approach to Quantum Simulations

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Quantum noise and the threshold of hearing

NASA Technical Reports Server (NTRS)

Bialek, W.; Schweitzer, A.

1985-01-01

It is argued that the sensitivity of the ear reaches a limit imposed by the uncertainty principle. This is possible only if the receptor cell holds the detector elements in a special nonequilibrium state which has the same noise characteristics as a ground (T = 0 K) state. To accomplish this 'active cooling' the molecular dynamics of the system must maintain quantum mechanical coherence over the time scale of the measurement.

Loss of coherence and memory effects in quantum dynamics Loss of coherence and memory effects in quantum dynamics

NASA Astrophysics Data System (ADS)

Benatti, Fabio; Floreanini, Roberto; Scholes, Greg

2012-08-01

The last years have witnessed fast growing developments in the use of quantum mechanics in technology-oriented and information-related fields, especially in metrology, in the developments of nano-devices and in understanding highly efficient transport processes. The consequent theoretical and experimental outcomes are now driving new experimental tests of quantum mechanical effects with unprecedented accuracies that carry with themselves the concrete possibility of novel technological spin-offs. Indeed, the manifold advances in quantum optics, atom and ion manipulations, spintronics and nano-technologies are allowing direct experimental verifications of new ideas and their applications to a large variety of fields. All of these activities have revitalized interest in quantum mechanics and created a unique framework in which theoretical and experimental physics have become fruitfully tangled with information theory, computer, material and life sciences. This special issue aims to provide an overview of what is currently being pursued in the field and of what kind of theoretical reference frame is being developed together with the experimental and theoretical results. It consists of three sections: 1. Memory effects in quantum dynamics and quantum channels 2. Driven open quantum systems 3. Experiments concerning quantum coherence and/or decoherence The first two sections are theoretical and concerned with open quantum systems. In all of the above mentioned topics, the presence of an external environment needs to be taken into account, possibly in the presence of external controls and/or forcing, leading to driven open quantum systems. The open system paradigm has proven to be central in the analysis and understanding of many basic issues of quantum mechanics, such as the measurement problem, quantum communication and coherence, as well as for an ever growing number of applications. The theory is, however, well-settled only when the so-called Markovian or memoryless, approximation applies. When strong coupling or long environmental relaxation times make memory effects important for a realistic description of the dynamics, new strategies are asked for and the assessment of the general structure of non-Markovian dynamical equations for realistic systems is a crucial issue. The impact of quantum phenomena such as coherence and entanglement in biology has recently started to be considered as a possible source of the high efficiency of certain biological mechanisms, including e.g. light harvesting in photosynthesis and enzyme catalysis. In this effort, the relatively unknown territory of driven open quantum systems is being explored from various directions, with special attention to the creation and stability of coherent structures away from thermal equilibrium. These investigations are likely to advance our understanding of the scope and role of quantum mechanics in living systems; at the same time they provide new ideas for the developments of next generations of devices implementing highly efficient energy harvesting and conversion. The third section concerns experimental studies that are currently being pursued. Multidimensional nonlinear spectroscopy, in particular, has played an important role in enabling experimental detection of the signatures of coherence. Recent remarkable results suggest that coherence—both electronic and vibrational—survive for substantial timescales even in complex biological systems. The papers reported in this issue describe work at the forefront of this field, where researchers are seeking a detailed understanding of the experimental signatures of coherence and its implications for light-induced processes in biology and chemistry.

Improving students' understanding of quantum mechanics

NASA Astrophysics Data System (ADS)

Zhu, Guangtian

2011-12-01

Learning physics is challenging at all levels. Students' difficulties in the introductory level physics courses have been widely studied and many instructional strategies have been developed to help students learn introductory physics. However, research shows that there is a large diversity in students' preparation and skills in the upper-level physics courses and it is necessary to provide scaffolding support to help students learn advanced physics. This thesis explores issues related to students' common difficulties in learning upper-level undergraduate quantum mechanics and how these difficulties can be reduced by research-based learning tutorials and peer instruction tools. We investigated students' difficulties in learning quantum mechanics by administering written tests and surveys to many classes and conducting individual interviews with a subset of students. Based on these investigations, we developed Quantum Interactive Learning Tutorials (QuILTs) and peer instruction tools to help students build a hierarchical knowledge structure of quantum mechanics through a guided approach. Preliminary assessments indicate that students' understanding of quantum mechanics is improved after using the research-based learning tools in the junior-senior level quantum mechanics courses. We also designed a standardized conceptual survey that can help instructors better probe students' understanding of quantum mechanics concepts in one spatial dimension. The validity and reliability of this quantum mechanics survey is discussed.

Search for violations of quantum mechanics

DOE PAGES

Ellis, John; Hagelin, John S.; Nanopoulos, D. V.; ...

1984-07-01

The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantum mechanics. In this study we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantum mechanics in different phenomenological situations. We apply our formalism to the K 0-K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2 × 10 -21 GeV on contributionsmore » to the single particle “hamiltonian” which violate quantum mechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantum mechanics. Finally, an appendix contains model estimates of the magnitude of effects violating quantum mechanics.« less

Quantum mechanics as classical statistical mechanics with an ontic extension and an epistemic restriction.

PubMed

Budiyono, Agung; Rohrlich, Daniel

2017-11-03

Where does quantum mechanics part ways with classical mechanics? How does quantum randomness differ fundamentally from classical randomness? We cannot fully explain how the theories differ until we can derive them within a single axiomatic framework, allowing an unambiguous account of how one theory is the limit of the other. Here we derive non-relativistic quantum mechanics and classical statistical mechanics within a common framework. The common axioms include conservation of average energy and conservation of probability current. But two axioms distinguish quantum mechanics from classical statistical mechanics: an "ontic extension" defines a nonseparable (global) random variable that generates physical correlations, and an "epistemic restriction" constrains allowed phase space distributions. The ontic extension and epistemic restriction, with strength on the order of Planck's constant, imply quantum entanglement and uncertainty relations. This framework suggests that the wave function is epistemic, yet it does not provide an ontic dynamics for individual systems.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Quantum violation of an instrumental test

NASA Astrophysics Data System (ADS)

Chaves, Rafael; Carvacho, Gonzalo; Agresti, Iris; Di Giulio, Valerio; Aolita, Leandro; Giacomini, Sandro; Sciarrino, Fabio

2018-03-01

Inferring causal relations from experimental observations is of primal importance in science. Instrumental tests provide an essential tool for that aim, as they allow one to estimate causal dependencies even in the presence of unobserved common causes. In view of Bell's theorem, which implies that quantum mechanics is incompatible with our most basic notions of causality, it is of utmost importance to understand whether and how paradigmatic causal tools obtained in a classical setting can be carried over to the quantum realm. Here we show that quantum effects imply radically different predictions in the instrumental scenario. Among other results, we show that an instrumental test can be violated by entangled quantum states. Furthermore, we demonstrate such violation using a photonic set-up with active feed-forward of information, thus providing an experimental proof of this new form of non-classical behaviour. Our findings have fundamental implications in causal inference and may also lead to new applications of quantum technologies.

Generation of mechanical interference fringes by multi-photon counting

NASA Astrophysics Data System (ADS)

Ringbauer, M.; Weinhold, T. J.; Howard, L. A.; White, A. G.; Vanner, M. R.

2018-05-01

Exploring the quantum behaviour of macroscopic objects provides an intriguing avenue to study the foundations of physics and to develop a suite of quantum-enhanced technologies. One prominent path of study is provided by quantum optomechanics which utilizes the tools of quantum optics to control the motion of macroscopic mechanical resonators. Despite excellent recent progress, the preparation of mechanical quantum superposition states remains outstanding due to weak coupling and thermal decoherence. Here we present a novel optomechanical scheme that significantly relaxes these requirements allowing the preparation of quantum superposition states of motion of a mechanical resonator by exploiting the nonlinearity of multi-photon quantum measurements. Our method is capable of generating non-classical mechanical states without the need for strong single-photon coupling, is resilient against optical loss, and offers more favourable scaling against initial mechanical thermal occupation than existing schemes. Moreover, our approach allows the generation of larger superposition states by projecting the optical field onto NOON states. We experimentally demonstrate this multi-photon-counting technique on a mechanical thermal state in the classical limit and observe interference fringes in the mechanical position distribution that show phase super-resolution. This opens a feasible route to explore and exploit quantum phenomena at a macroscopic scale.

Brain-wave Dynamics Related to Cognitive Tasks and Neurofeedback Information Flow

NASA Astrophysics Data System (ADS)

Pop-Jordanova, Nada; Pop-Jordanov, Jordan; Dimitrovski, Darko; Markovska, Natasa

2003-08-01

Synchronization of oscillating neuronal discharges has been recently correlated to the moment of perception and the ensuing motor response, with transition between these two cognitive acts "through cellular mechanisms that remain to be established"[1]. Last year, using genetic strategies, it was found that the switching off persistent electric activity in the brain blocks memory recall [2]. On the other hand, analyzing mental-neural information flow, the nobelist Eccles has formulated a fundamental hypotheses that mental events may change the probability of quantum vesicular emissions of transmitters analogously to probability functions of quantum mechanics [3]. Applying the advanced quantum modeling to molecular rotational states exposed to electric activity in brain cells, we found that the probability of transitions does not depend on the field amplitude, suggesting the electric field frequency as the possible information-bearing physical quantity [4]. In this paper, an attempt is made to inter-correlate the above results on frequency aspects of neural transitions induced by cognitive tasks. Furthermore, considering the consecutive steps of mental-neural information flow during the biofeedback training to normalize EEG frequencies, the rationales for neurofeedback efficiency have been deduced.

Are quantum-mechanical-like models possible, or necessary, outside quantum physics?

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2014-12-01

This article examines some experimental conditions that invite and possibly require recourse to quantum-mechanical-like mathematical models (QMLMs), models based on the key mathematical features of quantum mechanics, in scientific fields outside physics, such as biology, cognitive psychology, or economics. In particular, I consider whether the following two correlative features of quantum phenomena that were decisive for establishing the mathematical formalism of quantum mechanics play similarly important roles in QMLMs elsewhere. The first is the individuality and discreteness of quantum phenomena, and the second is the irreducibly probabilistic nature of our predictions concerning them, coupled to the particular character of the probabilities involved, as different from the character of probabilities found in classical physics. I also argue that these features could be interpreted in terms of a particular form of epistemology that suspends and even precludes a causal and, in the first place, realist description of quantum objects and processes. This epistemology limits the descriptive capacity of quantum theory to the description, classical in nature, of the observed quantum phenomena manifested in measuring instruments. Quantum mechanics itself only provides descriptions, probabilistic in nature, concerning numerical data pertaining to such phenomena, without offering a physical description of quantum objects and processes. While QMLMs share their use of the quantum-mechanical or analogous mathematical formalism, they may differ by the roles, if any, the two features in question play in them and by different ways of interpreting the phenomena they considered and this formalism itself. This article will address those differences as well.

Holographic description of a quantum black hole on a computer

NASA Astrophysics Data System (ADS)

Hanada, Masanori; Hyakutake, Yoshifumi; Ishiki, Goro; Nishimura, Jun

2014-05-01

Black holes have been predicted to radiate particles and eventually evaporate, which has led to the information loss paradox and implies that the fundamental laws of quantum mechanics may be violated. Superstring theory, a consistent theory of quantum gravity, provides a possible solution to the paradox if evaporating black holes can actually be described in terms of standard quantum mechanical systems, as conjectured from the theory. Here, we test this conjecture by calculating the mass of a black hole in the corresponding quantum mechanical system numerically. Our results agree well with the prediction from gravity theory, including the leading quantum gravity correction. Our ability to simulate black holes offers the potential to further explore the yet mysterious nature of quantum gravity through well-established quantum mechanics.

Fundamental Study on Quantum Nanojets

DTIC Science & Technology

2004-08-01

Pergamon Press. Bell , J. S . 1966 On the problem of hidden variables in quantum mechanics. Rev. of Modern Phys., 38, 447. Berndl, K., Daumer, M...fluid dynamics based on two quantum mechanical perspectives; Schrödinger’s wave mechanics and quantum fluid dynamics based on Hamilton-Jacoby...References 8 2). Direct Problems a). Quantum fluid dynamics formalism based on Hamilton-Jacoby equation are adapted for the numerical

Investigation of the CH{sub 3}Cl + CN{sup −} reaction in water: Multilevel quantum mechanics/molecular mechanics study

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

Xu, Yulong; College of Physics and Electronics, Shandong Normal University, Jinan 250014; Zhang, Jingxue

2015-06-28

The CH{sub 3}Cl + CN{sup −} reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack S{sub N}2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show thatmore » the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.« less

Faithful conversion of propagating quantum information to mechanical motion

NASA Astrophysics Data System (ADS)

Reed, A. P.; Mayer, K. H.; Teufel, J. D.; Burkhart, L. D.; Pfaff, W.; Reagor, M.; Sletten, L.; Ma, X.; Schoelkopf, R. J.; Knill, E.; Lehnert, K. W.

2017-12-01

The motion of micrometre-sized mechanical resonators can now be controlled and measured at the fundamental limits imposed by quantum mechanics. These resonators have been prepared in their motional ground state or in squeezed states, measured with quantum-limited precision, and even entangled with microwave fields. Such advances make it possible to process quantum information using the motion of a macroscopic object. In particular, recent experiments have combined mechanical resonators with superconducting quantum circuits to frequency-convert, store and amplify propagating microwave fields. But these systems have not been used to manipulate states that encode quantum bits (qubits), which are required for quantum communication and modular quantum computation. Here we demonstrate the conversion of propagating qubits encoded as superpositions of zero and one photons to the motion of a micromechanical resonator with a fidelity in excess of the classical bound. This ability is necessary for mechanical resonators to convert quantum information between the microwave and optical domains or to act as storage elements in a modular quantum information processor. Additionally, these results are an important step towards testing speculative notions that quantum theory may not be valid for sufficiently massive systems.

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement.

PubMed

Cao, Lili; Caldararu, Octav; Ryde, Ulf

2017-09-07

Nitrogenase is the only enzyme that can break the triple bond in N 2 to form two molecules of ammonia. The enzyme has been thoroughly studied with both experimental and computational methods, but there is still no consensus regarding the atomic details of the reaction mechanism. In the most common form, the active site is a MoFe 7 S 9 C(homocitrate) cluster. The homocitrate ligand contains one alcohol and three carboxylate groups. In water solution, the triply deprotonated form dominates, but because the alcohol (and one of the carboxylate groups) coordinate to the Mo ion, this may change in the enzyme. We have performed a series of computational calculations with molecular dynamics (MD), quantum mechanical (QM) cluster, combined QM and molecular mechanics (QM/MM), QM/MM with Poisson-Boltzmann and surface area solvation, QM/MM thermodynamic cycle perturbations, and quantum refinement methods to settle the most probable protonation state of the homocitrate ligand in nitrogenase. The results quite conclusively point out a triply deprotonated form (net charge -3) with a proton shared between the alcohol and one of the carboxylate groups as the most stable at pH 7. Moreover, we have studied eight ionizable protein residues close to the active site with MD simulations and determined the most likely protonation states.

Beyond the Quantum

NASA Astrophysics Data System (ADS)

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

2007-09-01

pt. A. Introductions. The mathematical basis for deterministic quantum mechanics / G.'t Hooft. What did we learn from quantum gravity? / A. Ashtekar. Bose-Einstein condensates and EPR quantum non-locality / F. Laloe. The quantum measurement process: lessons from an exactly solvable model / A.E. Allahverdyan, R. Balian and Th. M. Nieuwenhuizen -- pt. B. Quantum mechanics and quantum information. POVMs: a small but important step beyond standard quantum mechanics / W. M. de Muynck. State reduction by measurements with a null result / G. Nienhuis. Solving open questions in the Bose-Einstein condensation of an ideal gas via a hybrid mixture of laser and statistical physics / M. Kim, A. Svidzinsky and M.O. Scully. Twin-Photon light scattering and causality / G. Puentes, A. Aiello and J. P. Woerdman. Simultaneous measurement of non-commuting observables / G. Aquino and B. Mehmani. Quantum decoherence and gravitational waves / M.T. Jaekel ... [et al.]. Role of various entropies in the black hole information loss problem / Th. M. Nieuwenhuizen and I.V. Volovich. Quantum and super-quantum correlations / G.S. Jaeger -- pt. C. Long distance correlations and bell inequalities. Understanding long-distance quantum correlations / L. Marchildon. Connection of probability models to EPR experiments: probability spaces and Bell's theorem / K. Hess and W. Philipp. Fair sampling vs no-signalling principle in EPR experiments / G. Adenier and A. Yu. Khrennikov -- pt. D. Mathematical foundations. Where the mathematical structure of quantum mechanics comes from / G.M. D'Ariano. Phase space description of quantum mechanics and non-commutative geometry: Wigner-Moyal and Bohm in a wider context / B.J. Hiley. Quantum mechanics as simple algorithm for approximation of classical integrals / A. Yu. Khrennikov. Noncommutative quantum mechanics viewed from Feynman Formalism / J. Lages ... [et al.]. Beyond the quantum in Snyder space / J.F.S. van Huele and M. K. Transtrum -- pt. E. Stochastic electrodynamics. Some quantum experiments from the point of view of Stochastic electrodynamics / V. Spicka ... [et al.]. On the ergodic behaviour of atomic systems under the action of the zero-point radiation field / L. De La Peña and A. M. Cetto. Inertia and the vacuum-view on the emergence of the inertia reaction force / A. Rueda and H. Sunahata -- pt. F. Models for the electron. Rotating Hopf-Kinks: oscillators in the sense of de Broglie / U. Enz. Kerr-Newman particles: symmetries and other properties / H.I. Arcos and J.G. Pereira. Kerr geometry beyond the quantum theory / Th. M. Nieuwenhuizen -- pt. G. Philosophical considerations. Probability in non-collapse interpretations of a quantum mechanics / D. Dieks. The Schrödinger-Park paradox about the concept of "State" in quantum statistical mechanics and quantum information theory is still open: one more reason to go beyond? / G.P. Beretta. The conjecture that local realism is possible / E. Santos -- pt. H. The round table. Round table discussion / A.M. Cetto ... [et al.].

Simulating biochemical physics with computers: 1. Enzyme catalysis by phosphotriesterase and phosphodiesterase; 2. Integration-free path-integral method for quantum-statistical calculations

NASA Astrophysics Data System (ADS)

Wong, Kin-Yiu

We have simulated two enzymatic reactions with molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) techniques. One reaction is the hydrolysis of the insecticide paraoxon catalyzed by phosphotriesterase (PTE). PTE is a bioremediation candidate for environments contaminated by toxic nerve gases (e.g., sarin) or pesticides. Based on the potential of mean force (PMF) and the structural changes of the active site during the catalysis, we propose a revised reaction mechanism for PTE. Another reaction is the hydrolysis of the second-messenger cyclic adenosine 3'-5'-monophosphate (cAMP) catalyzed by phosphodiesterase (PDE). Cyclicnucleotide PDE is a vital protein in signal-transduction pathways and thus a popular target for inhibition by drugs (e.g., ViagraRTM). A two-dimensional (2-D) free-energy profile has been generated showing that the catalysis by PDE proceeds in a two-step SN2-type mechanism. Furthermore, to characterize a chemical reaction mechanism in experiment, a direct probe is measuring kinetic isotope effects (KIEs). KIEs primarily arise from internuclear quantum-statistical effects, e.g., quantum tunneling and quantization of vibration. To systematically incorporate the quantum-statistical effects during MD simulations, we have developed an automated integration-free path-integral (AIF-PI) method based on Kleinert's variational perturbation theory for the centroid density of Feynman's path integral. Using this analytic method, we have performed ab initio pathintegral calculations to study the origin of KIEs on several series of proton-transfer reactions from carboxylic acids to aryl substituted alpha-methoxystyrenes in water. In addition, we also demonstrate that the AIF-PI method can be used to systematically compute the exact value of zero-point energy (beyond the harmonic approximation) by simply minimizing the centroid effective potential.

Rates and mechanism of fluoride and water exchange in UO(2)F(5)(3-) and [UO(2)F(4)(H(2)O)](2-) studied by NMR spectroscopy and wave function based methods.

PubMed

Vallet, Valérie; Wahlgren, Ulf; Szabó, Zoltán; Grenthe, Ingmar

2002-10-21

The reaction mechanism for the exchange of fluoride in UO(2)F(5)(3-) and UO(2)F(4)(H(2)O)(2-) has been investigated experimentally using (19)F NMR spectroscopy at -5 degrees C, by studying the line broadening of the free fluoride, UO(2)F(4)(2-)(aq) and UO(2)F(5)(3-), and theoretically using quantum chemical methods to calculate the activation energy for different pathways. The new experimental data allowed us to make a more detailed study of chemical equilibria and exchange mechanisms than in previous studies. From the integrals of the different individual peaks in the new NMR spectra, we obtained the stepwise stability constant K(5) = 0.60 +/- 0.05 M(-1) for UO(2)F(5)(3-). The theoretical results indicate that the fluoride exchange pathway of lowest activation energy, 71 kJ/mol, in UO(2)F(5)(3-) is water assisted. The pure dissociative pathway has an activation energy of 75 kJ/mol, while the associative mechanism can be excluded as there is no stable UO(2)F(6)(4-) intermediate. The quantum chemical calculations have been made at the SCF/MP2 levels, using a conductor-like polarizable continuum model (CPCM) to describe the solvent. The effects of different model assumptions on the activation energy have been studied. The activation energy is not strongly dependent on the cavity size or on interactions between the complex and Na(+) counterions. However, the solvation of the complex and the leaving fluoride results in substantial changes in the activation energy. The mechanism for water exchange in UO(2)F(4)(H(2)O)(2-) has also been studied. We could eliminate the associative mechanism, the dissociative mechanism had the lowest activation energy, 39 kJ/mol, while the interchange mechanism has an activation energy that is approximately 50 kJ/mol higher.

A Framework for Understanding the Patterns of Student Difficulties in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha

2015-04-01

Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. We describe a theoretical framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that the challenges many students face in developing expertise in quantum mechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates the effects of diversity in students' prior preparation, goals and motivation for taking upper-level physics courses in general as well as the ``paradigm shift'' from classical mechanics to quantum mechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantum mechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantum mechanics and introductory classical mechanics will be discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a theoretical framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantum mechanics. Support from the National Science Foundation is gratefully acknowledged.

Strong suppression of shot noise in a feedback-controlled single-electron transistor

NASA Astrophysics Data System (ADS)

Wagner, Timo; Strasberg, Philipp; Bayer, Johannes C.; Rugeramigabo, Eddy P.; Brandes, Tobias; Haug, Rolf J.

2017-03-01

Feedback control of quantum mechanical systems is rapidly attracting attention not only due to fundamental questions about quantum measurements, but also because of its novel applications in many fields in physics. Quantum control has been studied intensively in quantum optics but progress has recently been made in the control of solid-state qubits as well. In quantum transport only a few active and passive feedback experiments have been realized on the level of single electrons, although theoretical proposals exist. Here we demonstrate the suppression of shot noise in a single-electron transistor using an exclusively electronic closed-loop feedback to monitor and adjust the counting statistics. With increasing feedback response we observe a stronger suppression and faster freezing of charge current fluctuations. Our technique is analogous to the generation of squeezed light with in-loop photodetection as used in quantum optics. Sub-Poisson single-electron sources will pave the way for high-precision measurements in quantum transport similar to optical or optomechanical equivalents.

Ultrafast studies of organometallic photochemistry: The mechanism of carbon-hydrogen bond activation in solution

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

Bromberg, S.E.

1998-05-01

When certain organometallic compounds are photoexcited in room temperature alkane solution, they are able to break or activate the C-H bonds of the solvent. Understanding this potentially practical reaction requires a detailed knowledge of the entire reaction mechanism. Because of the dynamic nature of chemical reactions, time-resolved spectroscopy is commonly employed to follow the important events that take place as reactants are converted to products. For the organometallic reactions examined here, the electronic/structural characteristics of the chemical systems along with the time scales for the key steps in the reaction make ultrafast UV/Vis and IR spectroscopy along with nanosecond Step-Scanmore » FTIR spectroscopy the ideal techniques to use for this study. An initial study of the photophysics of (non-activating) model metal carbonyls centering on the photodissociation of M(CO){sub 6} (M = Cr, W, Mo) was carried out in alkane solutions using ultrafast IR spectroscopy. Next, picosecond UV/vis studies of the C-H bond activation reaction of Cp{sup *}M(CO){sub 2} (M = Rh, Ir), conducted in room temperature alkane solution, are described in an effort to investigate the origin of the low quantum yield for bond cleavage ({approximately}1%). To monitor the chemistry that takes place in the reaction after CO is lost, a system with higher quantum yield is required. The reaction of Tp{sup *}Rh(CO){sub 2} (Tp{sup *} = HB-Pz{sub 3}{sup *}, Pz{sup *} = 3,5-dimethylpyrazolyl) in alkanes has a quantum yield of {approximately}30%, making time resolved spectroscopic measurements possible. From ultrafast IR experiments, two subsequently formed intermediates were observed. The nature of these intermediates are discussed and the first comprehensive reaction mechanism for a photochemical C-H activating organometallic complex is presented.« less

Emergent mechanics, quantum and un-quantum

NASA Astrophysics Data System (ADS)

Ralston, John P.

2013-10-01

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

Quantum Interactive Learning Tutorial on the Double-Slit Experiment to Improve Student Understanding of Quantum Mechanics

ERIC Educational Resources Information Center

Sayer, Ryan; Maries, Alexandru; Singh, Chandralekha

2017-01-01

Learning quantum mechanics is challenging, even for upper-level undergraduate and graduate students. Research-validated interactive tutorials that build on students' prior knowledge can be useful tools to enhance student learning. We have been investigating student difficulties with quantum mechanics pertaining to the double-slit experiment in…

What's the Matter with Waves?; An introduction to techniques and applications of quantum mechanics

NASA Astrophysics Data System (ADS)

Parkinson, William

2017-12-01

Like rocket science or brain surgery, quantum mechanics is pigeonholed as a daunting and inaccessible topic, which is best left to an elite or peculiar few. This classification was not earned without some degree of merit. Depending on perspective; quantum mechanics is a discipline or philosophy, a convention or conundrum, an answer or question. Authors have run the gamut from hand waving to heavy handed in the hope to dispel the common beliefs about quantum mechanics, but perhaps they continue to promulgate the stigma. The focus of this particular effort is to give the reader an introduction, if not at least an appreciation, of the role that linear algebra techniques play in the practical application of quantum mechanical methods. It interlaces aspects of the classical and quantum picture, including a number of both worked and parallel applications. Students with no prior experience in quantum mechanics, motivated graduate students, or researchers in other areas attempting to gain some introduction to quantum theory will find particular interest in this book. Part of Series on wave phenomena in the physical sciences

Quantum Social Science

NASA Astrophysics Data System (ADS)

Haven, Emmanuel; Khrennikov, Andrei

2013-01-01

Preface; Part I. Physics Concepts in Social Science? A Discussion: 1. Classical, statistical and quantum mechanics: all in one; 2. Econophysics: statistical physics and social science; 3. Quantum social science: a non-mathematical motivation; Part II. Mathematics and Physics Preliminaries: 4. Vector calculus and other mathematical preliminaries; 5. Basic elements of quantum mechanics; 6. Basic elements of Bohmian mechanics; Part III. Quantum Probabilistic Effects in Psychology: Basic Questions and Answers: 7. A brief overview; 8. Interference effects in psychology - an introduction; 9. A quantum-like model of decision making; Part IV. Other Quantum Probabilistic Effects in Economics, Finance and Brain Sciences: 10. Financial/economic theory in crisis; 11. Bohmian mechanics in finance and economics; 12. The Bohm-Vigier Model and path simulation; 13. Other applications to economic/financial theory; 14. The neurophysiological sources of quantum-like processing in the brain; Conclusion; Glossary; Index.

Holographic description of a quantum black hole on a computer.

PubMed

Hanada, Masanori; Hyakutake, Yoshifumi; Ishiki, Goro; Nishimura, Jun

2014-05-23

Black holes have been predicted to radiate particles and eventually evaporate, which has led to the information loss paradox and implies that the fundamental laws of quantum mechanics may be violated. Superstring theory, a consistent theory of quantum gravity, provides a possible solution to the paradox if evaporating black holes can actually be described in terms of standard quantum mechanical systems, as conjectured from the theory. Here, we test this conjecture by calculating the mass of a black hole in the corresponding quantum mechanical system numerically. Our results agree well with the prediction from gravity theory, including the leading quantum gravity correction. Our ability to simulate black holes offers the potential to further explore the yet mysterious nature of quantum gravity through well-established quantum mechanics. Copyright © 2014, American Association for the Advancement of Science.

Lorentz quantum mechanics

NASA Astrophysics Data System (ADS)

Zhang, Qi; Wu, Biao

2018-01-01

We present a theoretical framework for the dynamics of bosonic Bogoliubov quasiparticles. We call it Lorentz quantum mechanics because the dynamics is a continuous complex Lorentz transformation in complex Minkowski space. In contrast, in usual quantum mechanics, the dynamics is the unitary transformation in Hilbert space. In our Lorentz quantum mechanics, three types of state exist: space-like, light-like and time-like. Fundamental aspects are explored in parallel to the usual quantum mechanics, such as a matrix form of a Lorentz transformation, and the construction of Pauli-like matrices for spinors. We also investigate the adiabatic evolution in these mechanics, as well as the associated Berry curvature and Chern number. Three typical physical systems, where bosonic Bogoliubov quasi-particles and their Lorentz quantum dynamics can arise, are presented. They are a one-dimensional fermion gas, Bose-Einstein condensate (or superfluid), and one-dimensional antiferromagnet.

Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

PubMed Central

Náray-Szabó, Gábor; Oláh, Julianna; Krámos, Balázs

2013-01-01

Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods. PMID:24970187

Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study

NASA Astrophysics Data System (ADS)

Lee, Vannajan Sanghiran; Kodchakorn, Kanchanok; Jitonnom, Jitrayut; Nimmanpipug, Piyarat; Kongtawelert, Prachya; Premanode, Bhusana

2010-10-01

The reaction mechanism of creatinine-creatininase binding to form creatine as a final product has been investigated by using a combined ab initio quantum mechanical/molecular mechanical approach and classical molecular dynamics (MD) simulations. In MD simulations, an X-ray crystal structure of the creatininase/creatinine was modified for creatininase/creatinine complexes and the MD simulations were run for free creatininase and creatinine in water. MD results reveal that two X-ray water molecules can be retained in the active site as catalytic water. The binding free energy from Molecular Mechanics Poisson-Boltzmann Surface Area calculation predicted the strong binding of creatinine with Zn2+, Asp45 and Glu183. Two step mechanisms via Mn2+/Zn2+ (as in X-ray structure) and Zn2+/Zn2+ were proposed for water adding step and ring opening step with two catalytic waters. The pathway using synchronous transit methods with local density approximations with PWC functional for the fragment in the active region were obtained. Preferable pathway Zn2+/Zn2+ was observed due to lower activation energy in water adding step. The calculated energy in the second step for both systems were comparable with the barrier of 26.03 and 24.44 kcal/mol for Mn2+/Zn2+ and Zn2+/Zn2+, respectively.

Electric dipole spin resonance in a quantum spin dimer system driven by magnetoelectric coupling

NASA Astrophysics Data System (ADS)

Kimura, Shojiro; Matsumoto, Masashige; Akaki, Mitsuru; Hagiwara, Masayuki; Kindo, Koichi; Tanaka, Hidekazu

2018-04-01

In this Rapid Communication, we propose a mechanism for electric dipole active spin resonance caused by spin-dependent electric polarization in a quantum spin gapped system. This proposal was successfully confirmed by high-frequency electron spin resonance (ESR) measurements of the quantum spin dimer system KCuCl3. ESR measurements by an illuminating linearly polarized electromagnetic wave reveal that the optical transition between the singlet and triplet states in KCuCl3 is driven by an ac electric field. The selection rule of the observed transition agrees with the calculation by taking into account spin-dependent electric polarization. We suggest that spin-dependent electric polarization is effective in achieving fast control of quantum spins by an ac electric field.

Quantum Field Theory in (0 + 1) Dimensions

ERIC Educational Resources Information Center

Boozer, A. D.

2007-01-01

We show that many of the key ideas of quantum field theory can be illustrated simply and straightforwardly by using toy models in (0 + 1) dimensions. Because quantum field theory in (0 + 1) dimensions is equivalent to quantum mechanics, these models allow us to use techniques from quantum mechanics to gain insight into quantum field theory. In…

On the quantum mechanics of consciousness, with application to anomalous phenomena

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

Jahn, R.G.; Dunne, B.J.

1986-08-01

Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts andmore » formalisms of elementary quantum mechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantum mechanical wave function, and its environment by an appropriate potential profile, Schrodinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition.« less

Relativity, Symmetry, and the Structure of Quantum Theory, Volume 2; Point form relativistic quantum mechanics

NASA Astrophysics Data System (ADS)

Klink, William H.; Schweiger, Wolfgang

2018-03-01

This book covers relativistic quantum theory from the point of view of a particle theory, based on the irreducible representations of the Poincaré group, the group that expresses the symmetry of Einstein relativity. There are several ways of formulating such a theory; this book develops what is called relativistic point form quantum mechanics, which, unlike quantum field theory, deals with a fixed number of particles in a relativistically invariant way. A chapter is devoted to applications of point form quantum mechanics to nuclear physics.

EDITORIAL: Squeezed states and uncertainty relations

NASA Astrophysics Data System (ADS)

Jauregue-Renaud, Rocio; Kim, Young S.; Man'ko, Margarita A.; Moya-Cessa, Hector

2004-06-01

This special issue of Journal of Optics B: Quantum and Semiclassical Optics is composed mainly of extended versions of talks and papers presented at the Eighth International Conference on Squeezed States and Uncertainty Relations held in Puebla, Mexico on 9-13 June 2003. The Conference was hosted by Instituto de Astrofísica, Óptica y Electrónica, and the Universidad Nacional Autónoma de México. This series of meetings began at the University of Maryland, College Park, USA, in March 1991. The second and third workshops were organized by the Lebedev Physical Institute in Moscow, Russia, in 1992 and by the University of Maryland Baltimore County, USA, in 1993, respectively. Afterwards, it was decided that the workshop series should be held every two years. Thus the fourth meeting took place at the University of Shanxi in China and was supported by the International Union of Pure and Applied Physics (IUPAP). The next three meetings in 1997, 1999 and 2001 were held in Lake Balatonfüred, Hungary, in Naples, Italy, and in Boston, USA, respectively. All of them were sponsored by IUPAP. The ninth workshop will take place in Besançon, France, in 2005. The conference has now become one of the major international meetings on quantum optics and the foundations of quantum mechanics, where most of the active research groups throughout the world present their new results. Accordingly this conference has been able to align itself to the current trend in quantum optics and quantum mechanics. The Puebla meeting covered most extensively the following areas: quantum measurements, quantum computing and information theory, trapped atoms and degenerate gases, and the generation and characterization of quantum states of light. The meeting also covered squeeze-like transformations in areas other than quantum optics, such as atomic physics, nuclear physics, statistical physics and relativity, as well as optical devices. There were many new participants at this meeting, particularly from Latin American countries including, of course, Mexico. There were many talks on the subjects traditionally covered in this conference series, including quantum fluctuations, different forms of squeezing, unlike kinds of nonclassical states of light, and distinct representations of the quantum superposition principle, such as even and odd coherent states. The entanglement phenomenon, frequently in the form of the EPR paradox, is responsible for the main advantages of quantum engineering compared with classical methods. Even though entanglement has been known since the early days of quantum mechanics, its properties, such as the most appropriate entanglement measures, are still under current investigation. The phenomena of dissipations and decoherence of the initial pure states are very important because the fast decoherence can destroy all the advantages of quantum processes in teleportation, quantum computing and image processing. Due to this, methods of controlling the decoherence, such as by the use of different kinds of nonlinearities and deformations, are also under study. From the very beginning of quantum mechanics, the uncertainty relations were basic inequalities distinguishing the classical and quantum worlds. Among the theoretical methods for quantum optics and quantum mechanics, this conference covered phase space and group representations, such as the Wigner and probability distribution functions, which provide an alternative approach to the Schr\\"odinger or Heisenberg picture. Different forms of probability representations of quantum states are important tools to be applied in studying various quantum phenomena, such as quantum interference, decoherence and quantum tomography. They have been established also as a very useful tool in all branches of classical optics. From the mathematical point of view, it is well known that the coherent and squeezed states are representations of the Lorentz group. It was noted throughout the conference that another form of the Lorentz group, namely, the 2 x 2 representation of the SL(2,c) group, is becoming more prominent while providing the mathematical basis for the Poincaré sphere, entanglement, qubits and decoherence, as well as classical ray optics traditionally based on 2 x 2 `ABCD' matrices. The contributions of this special issue cover the most recent trends in all areas of quantum optics and the foundations of quantum mechanics.

The quantum universe: philosophical foundations and oriental medicine.

PubMed

Kafatos, Menas C; Yang, Keun-Hang

2016-12-01

The existence of universal principles in both science and medicine implies that one can explore their common applicability. Here we explore what we have learned from quantum mechanics, phenomena such as entanglement and nonlocality, the role of participation of the observer, and how these may apply to oriental medicine. The universal principles of integrated polarity, recursion, and creative interactivity apply to all levels of existence and all human activities, including healing and medicine. This review examines the possibility that what we have learned from quantum mechanics may provide clues to better understand the operational principles of oriental medicine in an integrated way. Common to both is the assertion that Consciousness is at the foundation of the universe and the inner core of all human beings. This view goes beyond both science and medicine and has strong philosophical foundations in Western philosophy as well as monistic systems of the East.

Quantum tunneling of thermal protons through pristine graphene.

PubMed

Poltavsky, Igor; Zheng, Limin; Mortazavi, Majid; Tkatchenko, Alexandre

2018-05-28

Engineering of atomically thin membranes for hydrogen isotope separation is an actual challenge which has a broad range of applications. Recent experiments [M. Lozada-Hidalgo et al., Science 351, 68 (2016)] unambiguously demonstrate an order-of-magnitude difference in permeabilities of graphene-based membranes to protons and deuterons at ambient conditions, making such materials promising for novel separation technologies. Here we demonstrate that the permeability mechanism in such systems changes from quantum tunneling for protons to quasi-classical transport for heavier isotopes. Quantum nuclear effects exhibit large temperature and mass dependence, modifying the Arrhenius activation energy and Arrhenius prefactor for protons by more than 0.5 eV and by seven orders of magnitude correspondingly. Our findings not only shed light on the separation process for hydrogen isotope ions passing through pristine graphene but also offer new insights for controlling ion transport mechanisms in nanostructured separation membranes by manipulating the shape of the barrier and transport process conditions.

Anharmonic quantum mechanical systems do not feature phase space trajectories

NASA Astrophysics Data System (ADS)

Oliva, Maxime; Kakofengitis, Dimitris; Steuernagel, Ole

2018-07-01

Phase space dynamics in classical mechanics is described by transport along trajectories. Anharmonic quantum mechanical systems do not allow for a trajectory-based description of their phase space dynamics. This invalidates some approaches to quantum phase space studies. We first demonstrate the absence of trajectories in general terms. We then give an explicit proof for all quantum phase space distributions with negative values: we show that the generation of coherences in anharmonic quantum mechanical systems is responsible for the occurrence of singularities in their phase space velocity fields, and vice versa. This explains numerical problems repeatedly reported in the literature, and provides deeper insight into the nature of quantum phase space dynamics.

Investigating and improving student understanding of quantum mechanics in the context of single photon interference

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2017-06-01

Single photon experiments involving a Mach-Zehnder interferometer can illustrate the fundamental principles of quantum mechanics, e.g., the wave-particle duality of a single photon, single photon interference, and the probabilistic nature of quantum measurement involving single photons. These experiments explicitly make the connection between the abstract quantum theory and concrete laboratory settings and have the potential to help students develop a solid grasp of the foundational issues in quantum mechanics. Here we describe students' conceptual difficulties with these topics in the context of Mach-Zehnder interferometer experiments with single photons and how the difficulties found in written surveys and individual interviews were used as a guide in the development of a Quantum Interactive Learning Tutorial (QuILT). The QuILT uses an inquiry-based approach to learning and takes into account the conceptual difficulties found via research to help upper-level undergraduate and graduate students learn about foundational quantum mechanics concepts using the concrete quantum optics context. It strives to help students learn the basics of quantum mechanics in the context of single photon experiment, develop the ability to apply fundamental quantum principles to experimental situations in quantum optics, and explore the differences between classical and quantum ideas in a concrete context. We discuss the findings from in-class evaluations suggesting that the QuILT was effective in helping students learn these abstract concepts.

Effective equations for the quantum pendulum from momentous quantum mechanics

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

Hernandez, Hector H.; Chacon-Acosta, Guillermo; Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120

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

Framework for understanding the patterns of student difficulties in quantum mechanics

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2015-12-01

[This paper is part of the Focused Collection on Upper Division Physics Courses.] Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that the challenges many students face in developing expertise in quantum mechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates both the effects of diversity in upper-level students' prior preparation, goals, and motivation in general (i.e., the facts that even in upper-level courses, students may be inadequately prepared, have unclear goals, and have insufficient motivation to excel) as well as the "paradigm shift" from classical mechanics to quantum mechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantum mechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantum mechanics and introductory classical mechanics are discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantum mechanics.

Bell's theorem and quantum mechanics

NASA Astrophysics Data System (ADS)

Rosen, Nathan

1994-02-01

Bell showed that assuming locality leads to a disagreement with quantum mechanics. Here the nature of the nonlocality that follows from quantum mechanics is investigated. Note by the Editor—Readers will recognize Professor Rosen, author of this paper, as one of the co-authors of the famous EPR paper, Albert Einstein, Boris Podolsky, and Nathan Rosen, ``Can Quantum-Mechanical Description of Physical Reality be considered Complete?'', Phys. Rev. 47, 770-780 (1935). Robert H. Romer, Editor

Calendar effects in quantum mechanics in view of interactive holography

NASA Astrophysics Data System (ADS)

Berkovich, Simon

2013-04-01

Quantum mechanics in terms of interactive holography appears as `normal' science [1]. With the holography quantum behavior is determined by the interplay of material formations and their conjugate images. To begin with, this effortlessly elucidates the nonlocality in quantum entanglements. Then, it has been shown that Schr"odinger's dynamics for a single particle arises from Bi-Fragmental random walks of the particle itself and its holographic image. For many particles this picture blurs with fragments merging as bosons or fermions. In biomolecules, swapping of particles and their holographic placeholders leads to self-replication of the living matter. Because of broad interpretations of quantum formalism direct experiments attributing it to holography may not be very compelling. The holographic mechanism better reveals as an absolute frame of reference. A number of physical and biological events exhibit annual variations when Earth orbital position changes with respect to the universal holographic mechanism. The well established calendar variations of heart attacks can be regarded as a positive outcome of a generalization of the Michelson experiment, where holography is interferometry and ailing hearts are detectors of pathologically replicated proteins. Also, there have been already observed calendar changes in radioactive decay rates. The same could be expected for various fine quantum experiences, like, e.g., Josephson tunneling. In other words, Quantum Mechanics (February) Quantum Mechanics (August). [1] S. Berkovich, ``A comprehensive explanation of quantum mechanics,'' www.cs.gwu.edu/research/technical-report/170 .

Cylindrical dust acoustic solitary waves with transverse perturbations in quantum dusty plasmas

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

Mushtaq, A.

2007-11-15

The nonlinear quantum dust acoustic waves with effects of nonplanar cylindrical geometry, quantum corrections, and transverse perturbations are studied. By using the perturbation method, a cylindrical Kadomtsev-Petviashvili equation for dust acoustic waves is derived by incorporating quantum-mechanical effects. The quantum-mechanical effects via quantum diffraction and quantum statistics, and the role of transverse perturbations in cylindrical geometry on the dynamics of this wave, are studied both analytically and numerically.

On the hypothesis that quantum mechanism manifests classical mechanics: Numerical approach to the correspondence in search of quantum chaos

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

Lee, Sang-Bong

1993-09-01

Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantum mechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantum mechanics is more fundamental than classical mechanics, the quantum description of classically chaoticmore » nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover`s and Kubo-Fox-Keizer`s approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty.« less

JOURNAL SCOPE GUIDELINES: Paper classification scheme

NASA Astrophysics Data System (ADS)

2005-06-01

This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics scattering theory relativistic quantum mechanics semiclassical approximations foundations of quantum mechanics and measurement theory entanglement and quantum nonlocality geometric phases and quantum tomography quantum tunnelling decoherence and open systems quantum cryptography, communication and computation theoretical quantum optics 5. Classical and quantum field theory quantum field theory gauge and conformal field theory quantum electrodynamics and quantum chromodynamics Casimir effect integrable field theory random matrix theory applications in field theory string theory and its developments classical field theory and electromagnetism metamaterials 6. Fluid and plasma theory turbulence fundamental plasma physics kinetic theory magnetohydrodynamics and multifluid descriptions strongly coupled plasmas one-component plasmas non-neutral plasmas astrophysical and dusty plasmas

The New Quantum Logic

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2014-06-01

It is shown how all the major conceptual difficulties of standard (textbook) quantum mechanics, including the two measurement problems and the (supposed) nonlocality that conflicts with special relativity, are resolved in the consistent or decoherent histories interpretation of quantum mechanics by using a modified form of quantum logic to discuss quantum properties (subspaces of the quantum Hilbert space), and treating quantum time development as a stochastic process. The histories approach in turn gives rise to some conceptual difficulties, in particular the correct choice of a framework (probabilistic sample space) or family of histories, and these are discussed. The central issue is that the principle of unicity, the idea that there is a unique single true description of the world, is incompatible with our current understanding of quantum mechanics.

Quantum-like model of processing of information in the brain based on classical electromagnetic field.

PubMed

Khrennikov, Andrei

2011-09-01

We propose a model of quantum-like (QL) processing of mental information. This model is based on quantum information theory. However, in contrast to models of "quantum physical brain" reducing mental activity (at least at the highest level) to quantum physical phenomena in the brain, our model matches well with the basic neuronal paradigm of the cognitive science. QL information processing is based (surprisingly) on classical electromagnetic signals induced by joint activity of neurons. This novel approach to quantum information is based on representation of quantum mechanics as a version of classical signal theory which was recently elaborated by the author. The brain uses the QL representation (QLR) for working with abstract concepts; concrete images are described by classical information theory. Two processes, classical and QL, are performed parallely. Moreover, information is actively transmitted from one representation to another. A QL concept given in our model by a density operator can generate a variety of concrete images given by temporal realizations of the corresponding (Gaussian) random signal. This signal has the covariance operator coinciding with the density operator encoding the abstract concept under consideration. The presence of various temporal scales in the brain plays the crucial role in creation of QLR in the brain. Moreover, in our model electromagnetic noise produced by neurons is a source of superstrong QL correlations between processes in different spatial domains in the brain; the binding problem is solved on the QL level, but with the aid of the classical background fluctuations. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds.

PubMed

Erdem, Safiye Sağ; Özpınar, Gül Altınbaş; Boz, Ümüt

2014-02-01

Monoamine oxidase (MAO, EC 1.4.3.4) is responsible from the oxidation of a variety of amine neurotransmitters. MAO inhibitors are used for the treatment of depression or Parkinson's disease. They also inhibit the catabolism of dietary amines. According to one hypothesis, inactivation results from the formation of a covalent adduct to a cysteine residue in the enzyme. If the adduct is stable enough, the enzyme is inhibited for a long time. After a while, enzyme can turn to its active form as a result of adduct breakdown by β-elimination. In this study, the proposed inactivation mechanism was modeled and tested by quantum chemical calculations. Eight heterocyclic methylthioamine derivatives were selected to represent the proposed covalent adducts. Activation energies related to their β-elimination reactions were calculated using ab initio and density functional theory methods. Calculated activation energies were in good agreement with the relative stabilities of the hypothetical adducts predicted in the literature by enzyme inactivation measurements.

Quantum mechanics and reality: An interpretation of Everett's theory

NASA Astrophysics Data System (ADS)

Lehner, Christoph Albert

The central part of Everett's formulation of quantum mechanics is a quantum mechanical model of memory and of observation as the recording of information in a memory. To use this model as an answer to the measurement problem, Everett has to assume that a conscious observer can be in a superposition of such memory states and be unaware of it. This assumption has puzzled generations of readers. The fundamental aim of this dissertation is to find a set of simpler assumptions which are sufficient to show that Everett's model is empirically adequate. I argue that Everett's model needs three assumptions to account for the process of observation: an assumption of decoherence of observers as quantum mechanical systems; an assumption of supervenience of mental states (qualities) over quantum mechanical properties; and an assumption about the interpretation of quantum mechanical states in general: quantum mechanical states describe ensembles of states of affairs coexisting in the same system. I argue that the only plausible understanding of such ensembles is as ensembles of possibilities, and that all standard no-collapse interpretations agree in this reading of quantum mechanical states. Their differences can be understood as different theories about what marks the real state within this ensemble, and Everett's theory as the claim that no additional 'mark of reality' is necessary. Using the three assumptions, I argue that introspection cannot determine the objective quantum mechanical state of an observer. Rather, the introspective qualities of a quantum mechanical state can be represented by a (classical) statistical ensemble of subjective states. An analysis of these subjective states and their dynamics leads to the conclusion that they suffice to give empirically correct predictions. The argument for the empirical adequacy of the subjective state entails that knowledge of the objective quantum mechanical state is impossible in principle. Empirical reality for a conscious observer is not described by the objective state, but by a Everettian relative state conditional on the subjective state, and no theoretical 'mark of reality' is necessary for this concept of reality. I compare the resulting concept of reality to Kant's distinction between empirical and transcendental reality.

Making Sense of Bell's Theorem and Quantum Nonlocality

NASA Astrophysics Data System (ADS)

Boughn, Stephen

2017-05-01

Bell's theorem has fascinated physicists and philosophers since his 1964 paper, which was written in response to the 1935 paper of Einstein, Podolsky, and Rosen. Bell's theorem and its many extensions have led to the claim that quantum mechanics and by inference nature herself are nonlocal in the sense that a measurement on a system by an observer at one location has an immediate effect on a distant entangled system (one with which the original system has previously interacted). Einstein was repulsed by such "spooky action at a distance" and was led to question whether quantum mechanics could provide a complete description of physical reality. In this paper I argue that quantum mechanics does not require spooky action at a distance of any kind and yet it is entirely reasonable to question the assumption that quantum mechanics can provide a complete description of physical reality. The magic of entangled quantum states has little to do with entanglement and everything to do with superposition, a property of all quantum systems and a foundational tenet of quantum mechanics.

Biological activity of antitumoural MGBG: the structural variable.

PubMed

Marques, M P M; Gil, F P S C; Calheiros, R; Battaglia, V; Brunati, A M; Agostinelli, E; Toninello, A

2008-05-01

The present study aims at determining the structure-activity relationships (SAR's) ruling the biological function of MGBG (methylglyoxal bis(guanylhydrazone)), a competitive inhibitor of S-adenosyl-L-methionine decarboxylase displaying anticancer activity, involved in the biosynthesis of the naturally occurring polyamines spermidine and spermine. In order to properly understand its biochemical activity, MGBG's structural preferences at physiological conditions were ascertained, by quantum mechanical (DFT) calculations.

Introduction

NASA Astrophysics Data System (ADS)

Bub, Jeffrey; Fuchs, Christopher A.

The great debate between Einstein and Bohr on the interpretation of quantum mechanics culminated with the Einstein-Podolsky-Rosen (EPR) paper in 1935, "Can quantum-mechanical description of physical reality be considered complete?" (Einstein, Podolsky, & Rosen, 1935, and Bohr's reply, 1935). EPR showed that composite quantum systems, consisting of widely separated subsystems, could exist in certain quantum states that they thought spelled trouble for the Copenhagen interpretation. Specifically, they argued that for such states, the correlations between the outcomes of measurements on the subsystems were incompatible with the assumption that the quantum state was a complete description of the system. They concluded that quantum mechanics was an incomplete theory-that the quantum state could not be the whole story about a system.

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.

Coulomb Mediated Hybridization of Excitons in Coupled Quantum Dots.

PubMed

Ardelt, P-L; Gawarecki, K; Müller, K; Waeber, A M; Bechtold, A; Oberhofer, K; Daniels, J M; Klotz, F; Bichler, M; Kuhn, T; Krenner, H J; Machnikowski, P; Finley, J J

2016-02-19

We report Coulomb mediated hybridization of excitonic states in optically active InGaAs quantum dot molecules. By probing the optical response of an individual quantum dot molecule as a function of the static electric field applied along the molecular axis, we observe unexpected avoided level crossings that do not arise from the dominant single-particle tunnel coupling. We identify a new few-particle coupling mechanism stemming from Coulomb interactions between different neutral exciton states. Such Coulomb resonances hybridize the exciton wave function over four different electron and hole single-particle orbitals. Comparisons of experimental observations with microscopic eight-band k·p calculations taking into account a realistic quantum dot geometry show good agreement and reveal that the Coulomb resonances arise from broken symmetry in the artificial semiconductor molecule.

Albert Einstein and the Quantum Riddle

ERIC Educational Resources Information Center

Lande, Alfred

1974-01-01

Derives a systematic structure contributing to the solution of the quantum riddle in Einstein's sense by deducing quantum mechanics from the postulates of symmetry, correspondence, and covariance. Indicates that the systematic presentation is in agreement with quantum mechanics established by Schroedinger, Born, and Heisenberg. (CC)

Tomography of quantum detectors

NASA Astrophysics Data System (ADS)

Lundeen, J. S.; Feito, A.; Coldenstrodt-Ronge, H.; Pregnell, K. L.; Silberhorn, Ch.; Ralph, T. C.; Eisert, J.; Plenio, M. B.; Walmsley, I. A.

2009-01-01

Measurement connects the world of quantum phenomena to the world of classical events. It has both a passive role-in observing quantum systems-and an active one, in preparing quantum states and controlling them. In view of the central status of measurement in quantum mechanics, it is surprising that there is no general recipe for designing a detector that measures a given observable. Compounding this, the characterization of existing detectors is typically based on partial calibrations or elaborate models. Thus, experimental specification (that is, tomography) of a detector is of fundamental and practical importance. Here, we present the realization of quantum detector tomography. We identify the positive-operator-valued measure describing the detector, with no ancillary assumptions. This result completes the triad, state, process and detector tomography, required to fully specify an experiment. We characterize an avalanche photodiode and a photon-number-resolving detector capable of detecting up to eight photons. This creates a new set of tools for accurately detecting and preparing non-classical light.

Locality and quantum mechanics.

PubMed

Unruh, W G

2018-07-13

It is argued that it is best not to think of quantum mechanics as non-local, but rather that it is non-realistic.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2011-09-01

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2009-02-01

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Contact geometry and quantum mechanics

NASA Astrophysics Data System (ADS)

Herczeg, Gabriel; Waldron, Andrew

2018-06-01

We present a generally covariant approach to quantum mechanics in which generalized positions, momenta and time variables are treated as coordinates on a fundamental "phase-spacetime". We show that this covariant starting point makes quantization into a purely geometric flatness condition. This makes quantum mechanics purely geometric, and possibly even topological. Our approach is especially useful for time-dependent problems and systems subject to ambiguities in choices of clock or observer. As a byproduct, we give a derivation and generalization of the Wigner functions of standard quantum mechanics.

Prediction of enzyme binding: human thrombin inhibition study by quantum chemical and artificial intelligence methods based on X-ray structures.

PubMed

Mlinsek, G; Novic, M; Hodoscek, M; Solmajer, T

2001-01-01

Thrombin is a serine protease which plays important roles in the human body, the key one being the control of thrombus formation. The inhibition of thrombin has become a target for new antithrombotics. The aim of our work was to (i) construct a model which would enable us to predict Ki values for the binding of an inhibitor into the active site of thrombin based on a database of known X-ray structures of inhibitor-enzyme complexes and (ii) to identify the structural and electrostatic characteristics of inhibitor molecules crucially important to their effective binding. To retain as much of the 3D structural information of the bound inhibitor as possible, we implemented the quantum mechanical/molecular mechanical (QM/MM) procedure for calculating the molecular electrostatic potential (MEP) at the van der Waals surfaces of atoms in the protein's active site. The inhibitor was treated quantum mechanically, while the rest of the complex was treated by classical means. The obtained MEP values served as inputs into the counter-propagation artificial neural network (CP-ANN), and a genetic algorithm was subsequently used to search for the combination of atoms that predominantly influences the binding. The constructed CP-ANN model yielded Ki values predictions with a correlation coefficient of 0.96, with Ki values extended over 7 orders of magnitude. Our approach also shows the relative importance of the various amino acid residues present in the active site of the enzyme for inhibitor binding. The list of residues selected by our automatic procedure is in good correlation with the current consensus regarding the importance of certain crucial residues in thrombin's active site.

Fundamental Studies Connected with Electrochemical Energy Storage

NASA Technical Reports Server (NTRS)

Buck, E.; Sen, R.

1974-01-01

Papers are presented which deal with electrochemical research activities. Emphasis is placed on electrochemical energy storage devices. Topics discussed include: adsorption of dendrite inhibitors on zinc; proton discharge process; electron and protron transfer; quantum mechanical formulation of electron transfer rates; and theory of electrochemical kinetics in terms of two models of activation; thermal and electrostatic.

Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction.

PubMed

Sadowski, Peter; Fooshee, David; Subrahmanya, Niranjan; Baldi, Pierre

2016-11-28

Machine learning (ML) and quantum mechanical (QM) methods can be used in two-way synergy to build chemical reaction expert systems. The proposed ML approach identifies electron sources and sinks among reactants and then ranks all source-sink pairs. This addresses a bottleneck of QM calculations by providing a prioritized list of mechanistic reaction steps. QM modeling can then be used to compute the transition states and activation energies of the top-ranked reactions, providing additional or improved examples of ranked source-sink pairs. Retraining the ML model closes the loop, producing more accurate predictions from a larger training set. The approach is demonstrated in detail using a small set of organic radical reactions.

Spectroscopic Case-Based Studies in a Flipped Quantum Mechanics Course

NASA Astrophysics Data System (ADS)

Shipman, Steven

2015-06-01

Students in a flipped Quantum Mechanics course were expected to apply their knowledge of spectroscopy to a variety of case studies involving complex mixtures of chemicals. They used simulated data, prepared in advance by the instructor, to determine the major chemical constituents of complex mixtures. Students were required to request the appropriate data in order to ultimately make plausible guesses about the composition of the mixtures, allowing them ownership over the discovery process. This talk will describe how these activities worked in practice, give caveats for instructors who wish to adopt them in the future, and discuss how the results of these exercises can be used for both formative and summative assessment.

Thermodynamic integration from classical to quantum mechanics.

PubMed

Habershon, Scott; Manolopoulos, David E

2011-12-14

We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable. © 2011 American Institute of Physics

Emergent quantum mechanics without wavefunctions

NASA Astrophysics Data System (ADS)

Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.

2016-03-01

We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.

DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

PubMed Central

Quesne, Matthew G; Latifi, Reza; Gonzalez-Ovalle, Luis E; Kumar, Devesh; de Visser, Sam P

2014-01-01

AlkB repair enzymes are important nonheme iron enzymes that catalyse the demethylation of alkylated DNA bases in humans, which is a vital reaction in the body that heals externally damaged DNA bases. Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N1-methyladenine fragment by AlkB repair enzymes. Firstly, the initial modelling identified the oxygen binding site of the enzyme. Secondly, the oxygen activation mechanism was investigated and a novel pathway was found, whereby the catalytically active iron(IV)–oxo intermediate in the catalytic cycle undergoes an initial isomerisation assisted by an Arg residue in the substrate binding pocket, which then brings the oxo group in close contact with the methyl group of the alkylated DNA base. This enables a subsequent rate-determining hydrogen-atom abstraction on competitive σ-and π-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained. PMID:24339041

Modeling Alkyl p-Methoxy Cinnamate (APMC) as UV absorber based on electronic transition using semiempirical quantum mechanics ZINDO/s calculation

NASA Astrophysics Data System (ADS)

Salmahaminati; Azis, Muhlas Abdul; Purwiandono, Gani; Arsyik Kurniawan, Muhammad; Rubiyanto, Dwiarso; Darmawan, Arif

2017-11-01

In this research, modeling several alkyl p-methoxy cinnamate (APMC) based on electronic transition by using semiempirical mechanical quantum ZINDO/s calculation is performed. Alkyl cinnamates of C1 (methyl) up to C7 (heptyl) homolog with 1-5 example structures of each homolog are used as materials. Quantum chemistry-package software Hyperchem 8.0 is used to simulate the drawing of the structure, geometry optimization by a semiempirical Austin Model 1 algorithm and single point calculation employing a semiempirical ZINDO/s technique. ZINDO/s calculations use a defined criteria that singly excited -Configuration Interaction (CI) where a gap of HOMO-LUMO energy transition and maximum degeneracy level are 7 and 2, respectively. Moreover, analysis of the theoretical spectra is focused on the UV-B (290-320 nm) and UV-C (200-290 nm) area. The results show that modeling of the compound can be used to predict the type of UV protection activity depends on the electronic transition in the UV area. Modification of the alkyl homolog relatively does not change the value of wavelength absorption to indicate the UV protection activity. Alkyl cinnamate compounds are predicted as UV-B and UV-C sunscreen.

Quantum entanglement and informational activities of biomolecules

NASA Astrophysics Data System (ADS)

Al-Shargi, Hanan; Berkovich, Simon

2009-03-01

Our model of holographic Universe [1] explains the surprising property of quantum entanglement and reveals its biological implications. The suggested holographic mechanism handles 2D slices of the physical world as a whole. Fitting this simple holistic process in the Procrustean bed of individual particles interactions leads to intricacies of quantum theory with an unintelligible protrusion of distant correlations. Holographic medium imposes dependence of quantum effects on absolute positioning. Testing this prediction for a non-exponential radioactive decay could resolutely point to outside ``memory.'' The essence of Life is in the sophistication of macromolecules. Distinctions in biological information processing of nucleotides in DNA and amino acids in proteins are related to entropies of their structures. Randomness of genetic configurations as exposed by their maximal entropy is characteristic of passive identification rather than active storage functionality. Structural redundancy of proteins shows their operability, of which different foldings of prions is most indicative. Folding of one prion can reshape another prion without a direct contact appearing like ``quantum entanglement,'' or ``teleportation.'' Testing the surmised influence of absolute orientation on the prion reshaping can uncover the latency effects in the ``mad cow'' disease. 1. Simon Berkovich, TR-GWU-CS-07-006, http://www.cs.gwu.edu/research/reports.php

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.

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

PubMed

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

2016-03-14

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

Continuous quantum measurement and the quantum to classical transition

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

Bhattacharya, Tanmoy; Habib, Salman; Jacobs, Kurt

2003-04-01

While ultimately they are described by quantum mechanics, macroscopic mechanical systems are nevertheless observed to follow the trajectories predicted by classical mechanics. Hence, in the regime defining macroscopic physics, the trajectories of the correct classical motion must emerge from quantum mechanics, a process referred to as the quantum to classical transition. Extending previous work [Bhattacharya, Habib, and Jacobs, Phys. Rev. Lett. 85, 4852 (2000)], here we elucidate this transition in some detail, showing that once the measurement processes that affect all macroscopic systems are taken into account, quantum mechanics indeed predicts the emergence of classical motion. We derive inequalities thatmore » describe the parameter regime in which classical motion is obtained, and provide numerical examples. We also demonstrate two further important properties of the classical limit: first, that multiple observers all agree on the motion of an object, and second, that classical statistical inference may be used to correctly track the classical motion.« less

Gate-controlled electromechanical backaction induced by a quantum dot

NASA Astrophysics Data System (ADS)

Okazaki, Yuma; Mahboob, Imran; Onomitsu, Koji; Sasaki, Satoshi; Yamaguchi, Hiroshi

2016-04-01

Semiconductor-based quantum structures integrated into mechanical resonators have emerged as a unique platform for generating entanglement between macroscopic phononic and mesocopic electronic degrees of freedom. A key challenge to realizing this is the ability to create and control the coupling between two vastly dissimilar systems. Here, such coupling is demonstrated in a hybrid device composed of a gate-defined quantum dot integrated into a piezoelectricity-based mechanical resonator enabling milli-Kelvin phonon states to be detected via charge fluctuations in the quantum dot. Conversely, the single electron transport in the quantum dot can induce a backaction onto the mechanics where appropriate bias of the quantum dot can enable damping and even current-driven amplification of the mechanical motion. Such electron transport induced control of the mechanical resonator dynamics paves the way towards a new class of hybrid semiconductor devices including a current injected phonon laser and an on-demand single phonon emitter.

Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact.

PubMed

Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

2018-01-12

Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

Coherent Dynamics of a Hybrid Quantum Spin-Mechanical Oscillator System

NASA Astrophysics Data System (ADS)

Lee, Kenneth William, III

A fully functional quantum computer must contain at least two important components: a quantum memory for storing and manipulating quantum information and a quantum data bus to securely transfer information between quantum memories. Typically, a quantum memory is composed of a matter system, such as an atom or an electron spin, due to their prolonged quantum coherence. Alternatively, a quantum data bus is typically composed of some propagating degree of freedom, such as a photon, which can retain quantum information over long distances. Therefore, a quantum computer will likely be a hybrid quantum device, consisting of two or more disparate quantum systems. However, there must be a reliable and controllable quantum interface between the memory and bus in order to faithfully interconvert quantum information. The current engineering challenge for quantum computers is scaling the device to large numbers of controllable quantum systems, which will ultimately depend on the choice of the quantum elements and interfaces utilized in the device. In this thesis, we present and characterize a hybrid quantum device comprised of single nitrogen-vacancy (NV) centers embedded in a high quality factor diamond mechanical oscillator. The electron spin of the NV center is a leading candidate for the realization of a quantum memory due to its exceptional quantum coherence times. On the other hand, mechanical oscillators are highly sensitive to a wide variety of external forces, and have the potential to serve as a long-range quantum bus between quantum systems of disparate energy scales. These two elements are interfaced through crystal strain generated by vibrations of the mechanical oscillator. Importantly, a strain interface allows for a scalable architecture, and furthermore, opens the door to integration into a larger quantum network through coupling to an optical interface. There are a few important engineering challenges associated with this device. First, there have been no previous demonstrations of a strain-mediated spin-mechanical interface and hence the system is largely uncharacterized. Second, fabricating high quality diamond mechanical oscillators is difficult due to the robust and chemically inert nature of diamond. Finally, engineering highly coherent NV centers with a coherent optical interface in nanostructured diamond remains an outstanding challenge. In this thesis, we theoretically and experimentally address each of these challenges, and show that with future improvements, this device is suitable for future quantum-enabled applications. First, we theoretically and experimentally demonstrate a dynamic, strain-mediated coupling between the spin and orbital degrees of freedom of the NV center and the driven mechanical motion of a single-crystal diamond cantilever. We employ Ramsey interferometry to demonstrate coherent, mechanical driving of the NV spin evolution. Using this interferometry technique, we present the first demonstration of nanoscale strain imaging, and quantitatively characterize the previously unknown spin-strain coupling constants. Next, we use the driven motion of the cantilever to perform deterministic control of the frequency and polarization dependence of the optical transitions of the NV center. Importantly, this experiment constitutes the first demonstration of on-chip control of both the frequency and polarization state of a single photon produced by a quantum emitter. In the final experiment, we use mechanical driving to engineer a series of spin ``clock" states and demonstrate a significant increase in the spin coherence time of the NV center. We conclude this thesis with a theoretical discussion of prospective applications for this device, including generation of non-classical mechanical states and spin-spin entanglement, as well as an evaluation of the current limitations of our devices, including a possible avenues for improvement to reach the regime of strong spin-phonon coupling.

Many-Body Localization and Thermalization in Quantum Statistical Mechanics

NASA Astrophysics Data System (ADS)

Nandkishore, Rahul; Huse, David A.

2015-03-01

We review some recent developments in the statistical mechanics of isolated quantum systems. We provide a brief introduction to quantum thermalization, paying particular attention to the eigenstate thermalization hypothesis (ETH) and the resulting single-eigenstate statistical mechanics. We then focus on a class of systems that fail to quantum thermalize and whose eigenstates violate the ETH: These are the many-body Anderson-localized systems; their long-time properties are not captured by the conventional ensembles of quantum statistical mechanics. These systems can forever locally remember information about their local initial conditions and are thus of interest for possibilities of storing quantum information. We discuss key features of many-body localization (MBL) and review a phenomenology of the MBL phase. Single-eigenstate statistical mechanics within the MBL phase reveal dynamically stable ordered phases, and phase transitions among them, that are invisible to equilibrium statistical mechanics and can occur at high energy and low spatial dimensionality, where equilibrium ordering is forbidden.

Nonlinear Riccati equations as a unifying link between linear quantum mechanics and other fields of physics

NASA Astrophysics Data System (ADS)

Schuch, Dieter

2014-04-01

Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantum mechanics is not as essential as it apparently seems since quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantum mechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantum mechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.

Quantum mechanics in complex systems

NASA Astrophysics Data System (ADS)

Hoehn, Ross Douglas

This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantum mechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantum mechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown. These nodes are spaced far enough from each other to minimized the electronic repulsion of the electrons, while still providing adequate enough attraction so as to bind the excess elections into orbitals. We have found that even with relativistic considerations these species are stably bound within the field. It was also found that performing the dimensional scaling calculations for systems within the confines of laser fields to be a much simpler and more cost-effective method than the supporting D=3 SCF method. The dimensional scaling method is general and can be extended to include relativistic corrections to describe the stability of simple molecular systems in super-intense laser fields. Chapter 3, we delineate the model, and aspects therein, of inelastic electron tunneling and map this model to the protein environment. G protein-coupled receptors (GPCRs) constitute a large family of receptors that sense molecules outside of a cell and activate signal transduction pathways inside the cell. Modeling how an agonist activates such a receptor is important for understanding a wide variety of physiological processes and it is of tremendous value for pharmacology and drug design. Inelastic electron tunneling spectroscopy (IETS) has been proposed as the mechanism by which olfactory GPCRs are activated by an encapsulated agonist. In this note we apply this notion to GPCRs within the mammalian nervous system using ab initio quantum chemical modeling. We found that non-endogenous agonists of the serotonin receptor share a singular IET spectral aspect both amongst each other and with the serotonin molecule: a peak that scales in intensity with the known agonist activities. We propose an experiential validation of this model by utilizing lysergic acid dimethylamide (DAM-57), an ergot derivative, and its isotopologues in which hydrogen atoms are replaced by deuterium. If validated our theory may provide new avenues for guided drug design and better in silico prediction of efficacies. Our final chapter, explores methods which may be explored to assist in the early instruction in quantum mechanics. The learning of quantum mechanics is contingent upon an understanding of the physical significance of the mathematics that one must perform. Concepts such as normalization, superposition, interference, probability amplitude and entanglement can prove challenging for the beginning student. This paper outlines several class exercises that use a non-classical version of tic-tac-toe to instruct several topics in an undergraduate quantum mechanics course. Quantum tic-tac-toe (QTTT) is a quantum analogue of classical tic-tac-toe (CTTT) benefiting from the use of superposition in movement, qualitative (and later quantitative) displays of entanglement and state collapse due to observation. QTTT can be used for the benefit of the students understanding in several other topics with the aid of proper discussion.

Measurements of entanglement over a kilometric distance to test superluminal models of Quantum Mechanics: preliminary results.

NASA Astrophysics Data System (ADS)

Cocciaro, B.; Faetti, S.; Fronzoni, L.

2017-08-01

As shown in the EPR paper (Einstein, Podolsky e Rosen, 1935), Quantum Mechanics is a non-local Theory. The Bell theorem and the successive experiments ruled out the possibility of explaining quantum correlations using only local hidden variables models. Some authors suggested that quantum correlations could be due to superluminal communications that propagate isotropically with velocity vt > c in a preferred reference frame. For finite values of vt and in some special cases, Quantum Mechanics and superluminal models lead to different predictions. So far, no deviations from the predictions of Quantum Mechanics have been detected and only lower bounds for the superluminal velocities vt have been established. Here we describe a new experiment that increases the maximum detectable superluminal velocities and we give some preliminary results.

Is a description deeper than the quantum one possible?

NASA Astrophysics Data System (ADS)

Ghirardi, GianCarlo; Romano, Raffaele

2014-12-01

Recently, it has been argued that quantum mechanics is a complete theory, and that different quantum states do necessarily correspond to different elements of reality, under the assumptions that quantum mechanics is correct and that measurement settings can be freely chosen. In this work, we prove that this result is a consequence of an unnecessarily strong mathematical expression of the free choice assumption, which embodies more conditions than explicitly stated. The issues of the completeness of quantum mechanics, and of the interpretation of the state vector, are by no means resolved. Taking this perspective, we describe how the recently introduced class of crypto-nonlocal hidden variables theories can be used to characterize the maximal possible departure from quantum mechanics, when the system consists of a pair of qubits.

"A dedicated missionary". Charles Galton Darwin and the new quantum mechanics in Britain

NASA Astrophysics Data System (ADS)

Navarro, Jaume

In this paper I discuss the work on quantum physics and wave mechanics by Charles Galton Darwin, a Cambridge wrangler of the last generation, as a case study to better understand the early reception of quantum physics in Britain. I argue that his proposal in the early 1920s to abandon the strict conservation of energy, as well as his enthusiastic embracement of wave mechanics at the end of the decade, can be easily understood by tracing his ontological and epistemological commitments to his early training in the Cambridge Mathematical Tripos. I also suggest that Darwin's work cannot be neglected in a study of quantum physics in Britain, since he was one of very few fellows of the Royal Society able to judge and explain quantum physics and quantum mechanics.

Reliability assessment of multiple quantum well avalanche photodiodes

NASA Technical Reports Server (NTRS)

Yun, Ilgu; Menkara, Hicham M.; Wang, Yang; Oguzman, Isamil H.; Kolnik, Jan; Brennan, Kevin F.; May, Gray S.; Wagner, Brent K.; Summers, Christopher J.

1995-01-01

The reliability of doped-barrier AlGaAs/GsAs multi-quantum well avalanche photodiodes fabricated by molecular beam epitaxy is investigated via accelerated life tests. Dark current and breakdown voltage were the parameters monitored. The activation energy of the degradation mechanism and median device lifetime were determined. Device failure probability as a function of time was computed using the lognormal model. Analysis using the electron beam induced current method revealed the degradation to be caused by ionic impurities or contamination in the passivation layer.

Prediction and Repetition in Quantum Mechanics: The EPR Experiment and Quantum Probability

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2007-02-01

The article considers the implications of the experiment of A. Einstein, B. Podolsky, and N. Rosen (EPR), and of the exchange (concerning this experiment) between EPR and Bohr concerning the incompleteness, or else nonlocality, of quantum mechanics for our understanding of quantum phenomena and quantum probability. The article specifically argues that in the case of quantum phenomena, including those involved in the experiments of the EPR type, the probabilistic considerations are important even when the predictions concerned can be made with certainty, due to the impossibility, in general, to repeat any given quantum experiment with the same outcome. The article argue that this fact, not properly considered or taken into account by EPR, makes it difficult and ultimately impossible to sustain their argument, which it is consistent with Bohr's counterargument to EPR and with his view of quantum phenomena and quantum mechanics.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

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

Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu, E-mail: okazaki@apchem.nagoya-u.ac.jp

2014-08-28

In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfermore » process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.« less

Quantum biological channel modeling and capacity calculation.

PubMed

Djordjevic, Ivan B

2012-12-10

Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.

Active quantum plasmonics

PubMed Central

Marinica, Dana Codruta; Zapata, Mario; Nordlander, Peter; Kazansky, Andrey K.; M. Echenique, Pedro; Aizpurua, Javier; Borisov, Andrei G.

2015-01-01

The ability of localized surface plasmons to squeeze light and engineer nanoscale electromagnetic fields through electron-photon coupling at dimensions below the wavelength has turned plasmonics into a driving tool in a variety of technological applications, targeting novel and more efficient optoelectronic processes. In this context, the development of active control of plasmon excitations is a major fundamental and practical challenge. We propose a mechanism for fast and active control of the optical response of metallic nanostructures based on exploiting quantum effects in subnanometric plasmonic gaps. By applying an external dc bias across a narrow gap, a substantial change in the tunneling conductance across the junction can be induced at optical frequencies, which modifies the plasmonic resonances of the system in a reversible manner. We demonstrate the feasibility of the concept using time-dependent density functional theory calculations. Thus, along with two-dimensional structures, metal nanoparticle plasmonics can benefit from the reversibility, fast response time, and versatility of an active control strategy based on applied bias. The proposed electrical manipulation of light using quantum plasmonics establishes a new platform for many practical applications in optoelectronics. PMID:26824066

The Nature of the Chemical Bond--1990.

ERIC Educational Resources Information Center

Ogilvie, J. F.

1990-01-01

Three aspects of quantum mechanics in modern chemistry are stressed: the fundamental structure of quantum mechanics as a basis of chemical applications, the relationship of quantum mechanics to atomic and molecular structure, and the consequent implications for chemical education. A list of 64 references is included. (CW)

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

PubMed

Alves, Cláudio Nahum; Martí, Sergio; Castillo, Raquel; Andrés, Juan; Moliner, Vicent; Tuñón, Iñaki; Silla, Estanislao

2008-04-01

Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral resistance to diketo acids (DKAs) appears when some amino acid residues of the IN active site are mutated. Mutations represent a fascinating experimental challenge, and we invite theoretical simulations for the disclosure of still unexplored features of enzyme reactions. The aim of this work is to understand the molecular mechanisms of HIV-1 IN drug resistance, which will be useful for designing anti-HIV inhibitors with unique resistance profiles. In this study, we use molecular dynamics simulations, within the hybrid quantum mechanics/molecular mechanics (QM/MM) approach, to determine the protein-ligand interaction energy for wild-type and N155S mutant HIV-1 IN, both complexed with a DKA. This hybrid methodology has the advantage of the inclusion of quantum effects such as ligand polarization upon binding, which can be very important when highly polarizable groups are embedded in anisotropic environments, for example in metal-containing active sites. Furthermore, an energy terms decomposition analysis was performed to determine contributions of individual residues to the enzyme-inhibitor interactions. The results reveal that there is a strong interaction between the Lys-159, Lys-156, and Asn-155 residues and Mg(2+) cation and the DKA inhibitor. Our calculations show that the binding energy is higher in wild-type than in the N155S mutant, in accordance with the experimental results. The role of the mutated residue has thus been checked as maintaining the structure of the ternary complex formed by the protein, the Mg(2+) cation, and the inhibitor. These results might be useful to design compounds with more interesting anti-HIV-1 IN activity on the basis of its three-dimensional structure.

Some foundational aspects of quantum computers and quantum robots.

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

Benioff, P.; Physics

1998-01-01

This paper addresses foundational issues related to quantum computing. The need for a universally valid theory such as quantum mechanics to describe to some extent its own validation is noted. This includes quantum mechanical descriptions of systems that do theoretical calculations (i.e. quantum computers) and systems that perform experiments. Quantum robots interacting with an environment are a small first step in this direction. Quantum robots are described here as mobile quantum systems with on-board quantum computers that interact with environments. Included are discussions on the carrying out of tasks and the division of tasks into computation and action phases. Specificmore » models based on quantum Turing machines are described. Differences and similarities between quantum robots plus environments and quantum computers are discussed.« less

Elucidating reaction mechanisms on quantum computers.

PubMed

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating reaction mechanisms on quantum computers

PubMed Central

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

Elucidating reaction mechanisms on quantum computers

NASA Astrophysics Data System (ADS)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

The Problems in Experimental Foundation of Causal Mechanics

NASA Astrophysics Data System (ADS)

Parkhomov, A. G.

Causal mechanics developed by N.A.Kozyrev (1958,1968) and based on the concept of active properties of time has been a subject for emotional scientific discussions for four decades running. An unusual combination of the attributes "emotional" and "scientific" refers not only to the fact that N.A.Kozyrev's theory provides insight into a number of "dark" effects and phenomena of science such as quantum nonlocality, violation of parity, asymmetry of the right-hand and l-hand in biological objects. The most important thing is that the theory infers the everyday correlation between all objects and processes in the universe — even the most widely spaced ones. What is most appealing is that the universal correlation results from a few simple postulates that are consistent with common sense. Equally important is that causal mechanics is consistent with both classic and quantum mechanics…

Single and two-mode mechanical squeezing of an optically levitated nanodiamond via dressed-state coherence

NASA Astrophysics Data System (ADS)

Ge, Wenchao; Bhattacharya, M.

2016-10-01

Nonclassical states of macroscopic objects are promising for ultrasensitive metrology as well as testing quantum mechanics. In this work, we investigate dissipative mechanical quantum state engineering in an optically levitated nanodiamond. First, we study single-mode mechanical squeezed states by magnetically coupling the mechanical motion to a dressed three-level system provided by a nitrogen-vacancy center in the nanoparticle. Quantum coherence between the dressed levels is created via microwave fields to induce a two-phonon transition, which results in mechanical squeezing. Remarkably, we find that in ultrahigh vacuum quantum squeezing is achievable at room temperature with feedback cooling. For moderate vacuum, quantum squeezing is possible with cryogenic temperature. Second, we present a setup for two mechanical modes coupled to the dressed three levels, which results in two-mode squeezing analogous to the mechanism of the single-mode case. In contrast to previous works, our study provides a deterministic method for engineering macroscopic squeezed states without the requirement for a cavity.

Pseudospectra in non-Hermitian quantum mechanics

NASA Astrophysics Data System (ADS)

Krejčiřík, D.; Siegl, P.; Tater, M.; Viola, J.

2015-10-01

We propose giving the mathematical concept of the pseudospectrum a central role in quantum mechanics with non-Hermitian operators. We relate pseudospectral properties to quasi-Hermiticity, similarity to self-adjoint operators, and basis properties of eigenfunctions. The abstract results are illustrated by unexpected wild properties of operators familiar from PT -symmetric quantum mechanics.

Categorization of Quantum Mechanics Problems by Professors and Students

ERIC Educational Resources Information Center

Lin, Shih-Yin; Singh, Chandralekha

2010-01-01

We discuss the categorization of 20 quantum mechanics problems by physics professors and undergraduate students from two honours-level quantum mechanics courses. Professors and students were asked to categorize the problems based upon similarity of solution. We also had individual discussions with professors who categorized the problems. Faculty…

Developing and Evaluating Animations for Teaching Quantum Mechanics Concepts

ERIC Educational Resources Information Center

Kohnle, Antje; Douglass, Margaret; Edwards, Tom J.; Gillies, Alastair D.; Hooley, Christopher A.; Sinclair, Bruce D.

2010-01-01

In this paper, we describe animations and animated visualizations for introductory and intermediate-level quantum mechanics instruction developed at the University of St Andrews. The animations aim to help students build mental representations of quantum mechanics concepts. They focus on known areas of student difficulty and misconceptions by…

Students' Conceptual Difficulties in Quantum Mechanics: Potential Well Problems

ERIC Educational Resources Information Center

Ozcan, Ozgur; Didis, Nilufer; Tasar, Mehmet Fatih

2009-01-01

In this study, students' conceptual difficulties about some basic concepts in quantum mechanics like one-dimensional potential well problems and probability density of tunneling particles were identified. For this aim, a multiple choice instrument named Quantum Mechanics Conceptual Test has been developed by one of the researchers of this study…

In Defense of a Heuristic Interpretation of Quantum Mechanics

ERIC Educational Resources Information Center

Healy, Eamonn F.

2010-01-01

Although the presentation of quantum mechanics found in traditional textbooks is intellectually well founded, it suffers from a number of deficiencies. Specifically introducing quantum mechanics as a solution to the arcane dilemma, the ultraviolet catastrophe, does little to impress a nonscientific audience of the tremendous paradigmatic shift…

Questioning quantum mechanics

NASA Astrophysics Data System (ADS)

Frappier, Mélanie

2018-03-01

A century after its inception, quantum mechanics continues to puzzle us with dead-and-alive cats, waves "collapsing" into particles, and "spooky action at a distance." In his first book, What Is Real?, science writer and astrophysicist Adam Becker sets out to explore why the physics community is still arguing today about quantum mechanics's true meaning.

Students' Epistemological Framing in Quantum Mechanics Problem Solving

ERIC Educational Resources Information Center

Modir, Bahar; Thompson, John D.; Sayre, Eleanor C.

2017-01-01

Students' difficulties in quantum mechanics may be the result of unproductive framing and not a fundamental inability to solve the problems or misconceptions about physics content. We observed groups of students solving quantum mechanics problems in an upper-division physics course. Using the lens of epistemological framing, we investigated four…

Exploring the boundaries of quantum mechanics: advances in satellite quantum communications.

PubMed

Agnesi, Costantino; Vedovato, Francesco; Schiavon, Matteo; Dequal, Daniele; Calderaro, Luca; Tomasin, Marco; Marangon, Davide G; Stanco, Andrea; Luceri, Vincenza; Bianco, Giuseppe; Vallone, Giuseppe; Villoresi, Paolo

2018-07-13

Recent interest in quantum communications has stimulated great technological progress in satellite quantum technologies. These advances have rendered the aforesaid technologies mature enough to support the realization of experiments that test the foundations of quantum theory at unprecedented scales and in the unexplored space environment. Such experiments, in fact, could explore the boundaries of quantum theory and may provide new insights to investigate phenomena where gravity affects quantum objects. Here, we review recent results in satellite quantum communications and discuss possible phenomena that could be observable with current technologies. Furthermore, stressing the fact that space represents an incredible resource to realize new experiments aimed at highlighting some physical effects, we challenge the community to propose new experiments that unveil the interplay between quantum mechanics and gravity that could be realizable in the near future.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

The actual content of quantum theoretical kinematics and mechanics

NASA Technical Reports Server (NTRS)

Heisenberg, W.

1983-01-01

First, exact definitions are supplied for the terms: position, velocity, energy, etc. (of the electron, for instance), such that they are valid also in quantum mechanics. Canonically conjugated variables are determined simultaneously only with a characteristic uncertainty. This uncertainty is the intrinsic reason for the occurrence of statistical relations in quantum mechanics. Mathematical formulation is made possible by the Dirac-Jordan theory. Beginning from the basic principles thus obtained, macroscopic processes are understood from the viewpoint of quantum mechanics. Several imaginary experiments are discussed to elucidate the theory.

A General No-Cloning Theorem for an infinite Multiverse

NASA Astrophysics Data System (ADS)

Gauthier, Yvon

2013-10-01

In this paper, I formulate a general no-cloning theorem which covers the quantum-mechanical and the theoretical quantum information cases as well as the cosmological multiverse theory. However, the main argument is topological and does not involve the peculiar copier devices of the quantum-mechanical and information-theoretic approaches to the no-cloning thesis. It is shown that a combinatorial set-theoretic treatment of the mathematical and physical spacetime continuum in cosmological or quantum-mechanical terms forbids an infinite (countable or uncountable) number of exact copies of finite elements (states) in the uncountable multiverse cosmology. The historical background draws on ideas from Weyl to Conway and Kochen on the free will theorem in quantum mechanics.

Philosophical Concepts in Physics

NASA Astrophysics Data System (ADS)

Cushing, James T.

1998-01-01

Preface; Part I. The Scientific Enterprise: 1. Ways of knowing; 2. Aristotle and Francis Bacon; 3. Science and metaphysics; Part II. Ancient and Modern Models of the Universe: 4. Observational astronomy and the Ptolemaic model; 5. The Copernican model and Kepler's laws; 6. Galileo on motion; Part III. The Newtonian Universe: 7. Newton's Principia; 8. Newton's law of universal gravitation; 9. Some old questions revisited; Part IV. A Perspective: 10. Galileo's Letter to the Grand Duchess; 11. An overarching Newtonian framework; 12. A view of the world based on science: determinism; Part V. Mechanical Versus Electrodynamical World Views: 13. Models of the aether; 14. Maxwell's theory; 15. The Kaufmann experiments; Part VI. The Theory of Relativity: 16. The background to and essentials of special relativity; 17. Further logical consequences of Einstein's postulates; 18. General relativity and the expanding universe; Part VII. The Quantum World and the Completeness of Quantum Mechanics: 19. The road to quantum mechanics; 20. 'Copenhage' quantum mechanics; 21. Is quantum mechanics complete?; Part VIII. Some Philosophical Lessons from Quantum Mechanics: 22. The EPR paper and Bell's theorem; 23. An alternative version of quantum mechanics; 24. An essential role for historical contingency?; Part IX. A Retrospective: 25. The goals of science and the status of its knowledge; Notes; General references; Bibliography; Author index; Subject index.

A multilayered-representation quantum mechanical/molecular mechanics study of the SN2 reaction of CH3Br + OH- in aqueous solution

NASA Astrophysics Data System (ADS)

Xu, Yulong; Wang, Tingting; Wang, Dunyou

2012-11-01

The bimolecular nucleophilic substitution (SN2) reaction of CH3Br and OH- in aqueous solution was investigated using a multilayered-representation quantum mechanical and molecular mechanics methodology. Reactant complex, transition state, and product complex are identified and characterized in aqueous solution. The potentials of mean force are computed under both the density function theory and coupled-cluster single double (triple) (CCSD(T)) levels of theory for the reaction region. The results show that the aqueous environment has a significant impact on the reaction process. The solvation effect and the polarization effect combined raise the activation barrier height by ˜16.2 kcal/mol and the solvation effect is the dominant contribution to the potential of mean force. The CCSD(T)/MM representation presents a free energy activation barrier height of 22.8 kcal/mol and the rate constant at 298 K of 3.7 × 10-25 cm3 molecule-1 s-1 which agree very well with the experiment values at 23.0 kcal/mol and 2.6 × 10-25 cm3 molecule-1 s-1, respectively.

Mesoscopic Elastic Distortions in GaAs Quantum Dot Heterostructures.

PubMed

Pateras, Anastasios; Park, Joonkyu; Ahn, Youngjun; Tilka, Jack A; Holt, Martin V; Reichl, Christian; Wegscheider, Werner; Baart, Timothy A; Dehollain, Juan Pablo; Mukhopadhyay, Uditendu; Vandersypen, Lieven M K; Evans, Paul G

2018-05-09

Quantum devices formed in high-electron-mobility semiconductor heterostructures provide a route through which quantum mechanical effects can be exploited on length scales accessible to lithography and integrated electronics. The electrostatic definition of quantum dots in semiconductor heterostructure devices intrinsically involves the lithographic fabrication of intricate patterns of metallic electrodes. The formation of metal/semiconductor interfaces, growth processes associated with polycrystalline metallic layers, and differential thermal expansion produce elastic distortion in the active areas of quantum devices. Understanding and controlling these distortions present a significant challenge in quantum device development. We report synchrotron X-ray nanodiffraction measurements combined with dynamical X-ray diffraction modeling that reveal lattice tilts with a depth-averaged value up to 0.04° and strain on the order of 10 -4 in the two-dimensional electron gas (2DEG) in a GaAs/AlGaAs heterostructure. Elastic distortions in GaAs/AlGaAs heterostructures modify the potential energy landscape in the 2DEG due to the generation of a deformation potential and an electric field through the piezoelectric effect. The stress induced by metal electrodes directly impacts the ability to control the positions of the potential minima where quantum dots form and the coupling between neighboring quantum dots.

A Quantum-Based Similarity Method in Virtual Screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2015-10-02

One of the most widely-used techniques for ligand-based virtual screening is similarity searching. This study adopted the concepts of quantum mechanics to present as state-of-the-art similarity method of molecules inspired from quantum theory. The representation of molecular compounds in mathematical quantum space plays a vital role in the development of quantum-based similarity approach. One of the key concepts of quantum theory is the use of complex numbers. Hence, this study proposed three various techniques to embed and to re-represent the molecular compounds to correspond with complex numbers format. The quantum-based similarity method that developed in this study depending on complex pure Hilbert space of molecules called Standard Quantum-Based (SQB). The recall of retrieved active molecules were at top 1% and top 5%, and significant test is used to evaluate our proposed methods. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints. Simulated virtual screening experiment show that the effectiveness of SQB method was significantly increased due to the role of representational power of molecular compounds in complex numbers forms compared to Tanimoto benchmark similarity measure.

BOOK REVIEW: Mind, Matter and Quantum Mechanics (2nd edition)

NASA Astrophysics Data System (ADS)

Mahler, G.

2004-07-01

Quantum mechanics is usually defined in terms of some loosely connected axioms and rules. Such a foundation is far from the beauty of, e.g., the `principles' underlying classical mechanics. Motivated, in addition, by notorious interpretation problems, there have been numerous attempts to modify or `complete' quantum mechanics. A first attempt was based on so-called hidden variables; its proponents essentially tried to expel the non-classical nature of quantum mechanics. More recent proposals intend to complete quantum mechanics not within mechanics proper but on a `higher (synthetic) level'; by means of a combination with gravitation theory (R Penrose), with quantum information theory (C M Caves, C A Fuchs) or with psychology and brain science (H P Stapp). I think it is fair to say that in each case the combination is with a subject that, per se, suffers from a very limited understanding that is even more severe than that of quantum mechanics. This was acceptable, though, if it could convincingly be argued that scientific progress desperately needs to join forces. Quantum mechanics of a closed system was a beautiful and well understood theory with its respective state being presented as a point on a deterministic trajectory in Liouville space---not unlike the motion of a classical N-particle system in its 6N-dimensional phase-space. Unfortunately, we need an inside and an outside view, we need an external reference frame, we need an observer. This unavoidable partition is the origin of most of the troubles we have with quantum mechanics. A pragmatic solution is introduced in the form of so-called measurement postulates: one of the various incompatible properties of the system under consideration is supposed to be realized (i.e. to become a fact, to be defined without fundamental dispersion) based on `instantaneous' projections within some externally selected measurement basis. As a result, the theory becomes essentially statistical rather than deterministic; furthermore there is an asymmetry between the observed and the observing. This is the point where consciousness may come in. Complemented by an introduction and several appendices, Henry Stapp's book consists essentially of three parts: theory, implications, and new developments. The theory part gives a very readable account of the Copenhagen interpretation, some aspects of a psychophysical theory, and, eventually, hints towards a quantum foundation of the brain--mind connection. The next part, `implications', summarizes some previous attempts to bridge the gap between the working rules of quantum mechanics and their possible consequences for our understanding of this world (Pauli, Everett, Bohm, Heisenberg). The last section, `new developments', dwells on some ideas about the conscious brain and its possible foundation on quantum mechanics. The book is an interesting and, in part, fascinating contribution to a field that continues to be a companion to `practical' quantum mechanics since its very beginning. It is doubtful whether such types of `quantum ontologies' will ever become (empirically) testable; right now one can hardly expect more than to be offered some consistent `grand picture', which the reader may find more or less acceptable or even rewarding. Many practicing quantum physicists, though, will remain unimpressed. The shift from synthetic ontology to analytic ontology is the foundation of the present work. This means that fundamental wholes are being partitioned into their ontologically subordinate components by means of `events'. The actual event, in turn, is an abrupt change in the Heisenberg state describing the quantum universe. The new state then defines the tendencies associated with the next actual event. To avoid infinite regression in terms of going from one state of tendencies to the next, consciousness is there to give these events a special `feel', to provide a status of `intrinsic actuality'. The brain of an alert human observer is similar in an important way to a quantum detection device: it can amplify small signals to large macroscopic effects. On the other hand, actual events are not postulated to occur exclusively in brains. They are more generally associated with the formation of records. Records are necessarily part of the total state of the universe: it is obvious that the state of the universe cannot undergo a Schrödinger dynamics and at the same time record its own history. `The full universe consists therefore of an exceedingly thin veneer of relatively sluggish, directly observable properties resting on a vast ocean or rapidly fluctuating unobservable ones.' The present ideas also bear on how the world should be seen to develop. While conventional cosmology encounters problems as to how to define the intial conditions, which would enter the governing equations of motion, here `the boundary conditions are set not at some initial time, but gradually by a sequence of acts that imposes a sequence of constraints. After any sequence of acts there remains a collection of possible worlds, some of which will be eliminated by the next act.' Connected with those acts is `meaning': there has always been some speculation about the special significance of local properties in our understanding of the world. One could argue that correlations (even the quantum correlations found, e.g., in the EPR-experiments) were as real as anything else. But also Stapp stresses the special role of locality: the `local observable properties, or properties similar to them are the natural, and perhaps exclusive, carriers of meaning in the quantum universe. From this point of view the quantum universe tends to create meaning.' This sounds like an absolute concept: meaning not with respect to something else, but defined intrinsically---not easy to digest. The role of consciousness in the developing quantum universe requires more attention. `The causal irrelevance of our thoughts within classical physics constitutes a serious deficiency of that theory, construed as a description of reality.' This is taken to be entirely different within quantum mechanics. `The core idea of quantum mechanics is to describe our activities as knowledge-seeking and knowledge-using agents.' `21st century science does not reduce human beings to mechanical automata. Rather it elevates human beings to agents whose free choices can, according to the known laws, actually influence their behaviour.' An example with respect to perception is discussed: `Why, when we look at a triangle, do we experience three lines joined at three points and not some pattern of neuron firings?' The brain `does not convert an actual whole triangle into some jumbled set of particle motions; rather it converts a concatenation of separate external events into the actualization of some single integrated pattern of neural activity that is congruent to the perceived whole triangle.' How convincing is this proposal? It is hard to tell. I think Henry Stapp did a good job, but there are tight limitations to any such endeavour. Quantum mechanics is often strange indeed, but it also gives rise to our classical world around us. For the emergence of classicality jumps and measurement projections (the basic phenomena connected with those fundamental events of choice) are not needed. Therefore, I doubt whether the explanation of the evolution of our world really allows (or requires) that much free choice. On the other hand, most scientist will agree that empirical science was not possible without free will: we could not ask independent questions if this asking was part of a deterministic trajectory. The fact that the result of a quantum measurement is indeterminate (within given probabilities) does certainly not explain free will. How about the type of measurment? The experimentalist will have to assume that he can select the pertinent observable within some limits. But given a certain design the so-called pointer basis (producing stable measurement results) is no longer a matter of free choice. `The main theme of classical physics is that we live in a clocklike universe.' Today it is often assumed that the universe was a big (quantum-) computer or a cellular automaton. Many would be all too happy to leave that rather restrictive picture behind. But where to go? Stapp suggests giving consciousness a prominent role: `The most profound alteration of the fundamental principles was to bring consciousness of human beings into the basic structure of the physical theory.' How far we are able to go in this direction will depend on the amount of concrete research results becoming available to support this view.

Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact

NASA Astrophysics Data System (ADS)

Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

2018-01-01

Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from ‘electrochemical’ to ‘mechanical’, which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

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.

The uptake mechanism and biocompatibility of graphene quantum dots with human neural stem cells

NASA Astrophysics Data System (ADS)

Shang, Weihu; Zhang, Xiaoyan; Zhang, Mo; Fan, Zetan; Sun, Ying; Han, Mei; Fan, Louzhen

2014-05-01

Cellular imaging after transplantation may provide important information to determine the efficacy of stem cell therapy. We have reported that graphene quantum dots (GQDs) are a type of robust biological labeling agent for stem cells that demonstrate little cytotoxicity. In this study, we examined the interactions of GQDs on human neural stem cells (hNSCs) with the aim to investigate the uptake and biocompatibility of GQDs. We examined the mechanism of GQD uptake by hNSCs and investigated the effects of GQDs on the proliferation, metabolic activity, and differentiation potential of hNSCs. This information is critical to assess the suitability of GQDs for stem cell tracking. Our results indicated that GQDs were taken up into hNSCs in a concentration- and time-dependent manner via the endocytosis mechanism. Furthermore, no significant change was found in the viability, proliferation, metabolic activity, and differentiation potential of hNSCs after treatment with GQDs. Thus, these data open a promising avenue for labeling stem cells with GQDs and also offer a potential opportunity to develop GQDs for biomedical applications.

The geometrical structure of quantum theory as a natural generalization of information geometry

NASA Astrophysics Data System (ADS)

Reginatto, Marcel

2015-01-01

Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed using geometrical quantities. This suggests that quantum theory has its roots in information geometry.

Student Understanding of Time Dependence in Quantum Mechanics

ERIC Educational Resources Information Center

Emigh, Paul J.; Passante, Gina; Shaffer, Peter S.

2015-01-01

The time evolution of quantum states is arguably one of the more difficult ideas in quantum mechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing…

Bohm's Quantum Potential and the Visualization of Molecular Structure

NASA Technical Reports Server (NTRS)

Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

David Bohm's ontological interpretation of quantum theory can shed light on otherwise counter-intuitive quantum mechanical phenomena including chemical bonding. In the field of quantum chemistry, Richard Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Visual and computational examination suggests that the Laplacian of Bader and the quantum potential of Bohm are morphologically equivalent. It appears that Bohmian mechanics and the quantum potential can make chemistry as clear as they makes physics.

Tamper-indicating quantum optical seals

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

Humble, Travis S; Williams, Brian P

2015-01-01

Confidence in the means for identifying when tampering occurs is critical for containment and surveillance technologies. Fiber-optic seals have proven especially useful for actively surveying large areas or inventories due to the extended transmission range and flexible layout of fiber. However, it is reasonable to suspect that an intruder could tamper with a fiber-optic sensor by accurately replicating the light transmitted through the fiber. In this contribution, we demonstrate a novel approach to using fiber-optic seals for safeguarding large-scale inventories with increased confidence in the state of the seal. Our approach is based on the use of quantum mechanical phenomenamore » to offer unprecedented surety in the authentication of the seal state. In particular, we show how quantum entangled photons can be used to monitor the integrity of a fiber-optic cable - the entangled photons serve as active sensing elements whose non-local correlations indicate normal seal operation. Moreover, we prove using the quantum no-cloning theorem that attacks against the quantum seal necessarily disturb its state and that these disturbances are immediately detected. Our quantum approach to seal authentication is based on physical principles alone and does not require the use of secret or proprietary information to ensure proper operation. We demonstrate an implementation of the quantum seal using a pair of entangled photons and we summarize our experimental results including the probability of detecting intrusions and the overall stability of the system design. We conclude by discussing the use of both free-space and fiber-based quantum seals for surveying large areas and inventories.« less

The transactional interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

Cramer, John G.

2001-06-01

The transactional interpretation of quantum mechanics [1] was originally published in 1986 and is now about 14 years old. It is an explicitly nonlocal and Lorentz invariant alternative to the Copenhagen interpretation. It interprets the formalism for a quantum interaction as describing a "handshake" between retarded waves (ψ) and advanced waves (ψ*) for each quantum event or "transaction" in which energy, momentum, angular momentum, and other conserved quantities are transferred. The transactional interpretation offers the advantages that (1) it is actually "visible" in the formalism of quantum mechanics, (2) it is economical, involving fewer independent assumptions than its rivals, (3) it is paradox-free, resolving all of the paradoxes of standard quantum theory including nonlocality and wave function collapse, (4) it does not give a privileged role to observers or measurements, and (5) it permits the visualization of quantum events. We will review the transactional interpretation and some of its applications to "quantum paradoxes."

Teaching the Common Aspects in Mechanical, Electromagnetic and Quantum Waves at Interfaces and Waveguides

ERIC Educational Resources Information Center

Rojas, R.; Robles, P.

2011-01-01

We discuss common features in mechanical, electromagnetic and quantum systems, supporting identical results for the transmission and reflection coefficients of waves arriving perpendicularly at a plane interface. Also, we briefly discuss the origin of special notions such as refractive index in quantum mechanics, massive photons in wave guides and…

Design and Validation of the Quantum Mechanics Conceptual Survey

ERIC Educational Resources Information Center

McKagan, S. B.; Perkins, K. K.; Wieman, C. E.

2010-01-01

The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper, we describe the design and validation of the survey, a process that included…

Framework for Understanding the Patterns of Student Difficulties in Quantum Mechanics

ERIC Educational Resources Information Center

Marshman, Emily; Singh, Chandralekha

2015-01-01

Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that…

The criterion for time symmetry of probabilistic theories and the reversibility of quantum mechanics

NASA Astrophysics Data System (ADS)

Holster, A. T.

2003-10-01

Physicists routinely claim that the fundamental laws of physics are 'time symmetric' or 'time reversal invariant' or 'reversible'. In particular, it is claimed that the theory of quantum mechanics is time symmetric. But it is shown in this paper that the orthodox analysis suffers from a fatal conceptual error, because the logical criterion for judging the time symmetry of probabilistic theories has been incorrectly formulated. The correct criterion requires symmetry between future-directed laws and past-directed laws. This criterion is formulated and proved in detail. The orthodox claim that quantum mechanics is reversible is re-evaluated. The property demonstrated in the orthodox analysis is shown to be quite distinct from time reversal invariance. The view of Satosi Watanabe that quantum mechanics is time asymmetric is verified, as well as his view that this feature does not merely show a de facto or 'contingent' asymmetry, as commonly supposed, but implies a genuine failure of time reversal invariance of the laws of quantum mechanics. The laws of quantum mechanics would be incompatible with a time-reversed version of our universe.

Topical review: spins and mechanics in diamond

NASA Astrophysics Data System (ADS)

Lee, Donghun; Lee, Kenneth W.; Cady, Jeffrey V.; Ovartchaiyapong, Preeti; Bleszynski Jayich, Ania C.

2017-03-01

There has been rapidly growing interest in hybrid quantum devices involving a solid-state spin and a macroscopic mechanical oscillator. Such hybrid devices create exciting opportunities to mediate interactions between disparate quantum bits (qubits) and to explore the quantum regime of macroscopic mechanical objects. In particular, a system consisting of the nitrogen-vacancy defect center (NV center) in diamond coupled to a high-quality-factor mechanical oscillator is an appealing candidate for such a hybrid quantum device, as it utilizes the highly coherent and versatile spin properties of the defect center. In this paper, we will review recent experimental progress on diamond-based hybrid quantum devices in which the spin and orbital dynamics of single defects are driven by the motion of a mechanical oscillator. In addition, we discuss prospective applications for this device, including long-range, phonon-mediated spin-spin interactions, and phonon cooling in the quantum regime. We conclude the review by evaluating the experimental limitations of current devices and identifying alternative device architectures that may reach the strong coupling regime.

Tampering detection system using quantum-mechanical systems

DOEpatents

Humble, Travis S [Knoxville, TN; Bennink, Ryan S [Knoxville, TN; Grice, Warren P [Oak Ridge, TN

2011-12-13

The use of quantum-mechanically entangled photons for monitoring the integrity of a physical border or a communication link is described. The no-cloning principle of quantum information science is used as protection against an intruder's ability to spoof a sensor receiver using a `classical` intercept-resend attack. Correlated measurement outcomes from polarization-entangled photons are used to protect against quantum intercept-resend attacks, i.e., attacks using quantum teleportation.

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

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

Sinitskiy, Anton V.; Voth, Gregory A., E-mail: gavoth@uchicago.edu

2015-09-07

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionistmore » perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.« less

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.

PubMed

Sinitskiy, Anton V; Voth, Gregory A

2015-09-07

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.

Experimental metaphysics2 : The double standard in the quantum-information approach to the foundations of quantum theory

NASA Astrophysics Data System (ADS)

Hagar, Amit

Among the alternatives of non-relativistic quantum mechanics (NRQM) there are those that give different predictions than quantum mechanics in yet-untested circumstances, while remaining compatible with current empirical findings. In order to test these predictions, one must isolate one's system from environmental induced decoherence, which, on the standard view of NRQM, is the dynamical mechanism that is responsible for the 'apparent' collapse in open quantum systems. But while recent advances in condensed-matter physics may lead in the near future to experimental setups that will allow one to test the two hypotheses, namely genuine collapse vs. decoherence, hence make progress toward a solution to the quantum measurement problem, those philosophers and physicists who are advocating an information-theoretic approach to the foundations of quantum mechanics are still unwilling to acknowledge the empirical character of the issue at stake. Here I argue that in doing so they are displaying an unwarranted double standard.

Generalized Weyl-Wigner map and Vey quantum mechanics

NASA Astrophysics Data System (ADS)

Dias, Nuno Costa; Prata, João Nuno

2001-12-01

The Weyl-Wigner map yields the entire structure of Moyal quantum mechanics directly from the standard operator formulation. The covariant generalization of Moyal theory, also known as Vey quantum mechanics, was presented in the literature many years ago. However, a derivation of the formalism directly from standard operator quantum mechanics, clarifying the relation between the two formulations, is still missing. In this article we present a covariant generalization of the Weyl order prescription and of the Weyl-Wigner map and use them to derive Vey quantum mechanics directly from the standard operator formulation. The procedure displays some interesting features: it yields all the key ingredients and provides a more straightforward interpretation of the Vey theory including a direct implementation of unitary operator transformations as phase space coordinate transformations in the Vey idiom. These features are illustrated through a simple example.

Quantum mechanical streamlines. I - Square potential barrier

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Christoph, A. C.; Palke, W. E.

1974-01-01

Exact numerical calculations are made for scattering of quantum mechanical particles hitting a square two-dimensional potential barrier (an exact analog of the Goos-Haenchen optical experiments). Quantum mechanical streamlines are plotted and found to be smooth and continuous, to have continuous first derivatives even through the classical forbidden region, and to form quantized vortices around each of the nodal points. A comparison is made between the present numerical calculations and the stationary wave approximation, and good agreement is found between both the Goos-Haenchen shifts and the reflection coefficients. The time-independent Schroedinger equation for real wavefunctions is reduced to solving a nonlinear first-order partial differential equation, leading to a generalization of the Prager-Hirschfelder perturbation scheme. Implications of the hydrodynamical formulation of quantum mechanics are discussed, and cases are cited where quantum and classical mechanical motions are identical.

ON THE DYNAMICAL DERIVATION OF EQUILIBRIUM STATISTICAL MECHANICS

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

Prigogine, I.; Balescu, R.; Henin, F.

1960-12-01

Work on nonequilibrium statistical mechanics, which allows an extension of the kinetic proof to all results of equilibrium statistical mechanics involving a finite number of degrees of freedom, is summarized. As an introduction to the general N-body problem, the scattering theory in classical mechanics is considered. The general N-body problem is considered for the case of classical mechanics, quantum mechanics with Boltzmann statistics, and quantum mechanics including quantum statistics. Six basic diagrams, which describe the elementary processes of the dynamics of correlations, were obtained. (M.C.G.)

Real-time Feynman path integral with Picard–Lefschetz theory and its applications to quantum tunneling

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

Tanizaki, Yuya, E-mail: yuya.tanizaki@riken.jp; Theoretical Research Division, Nishina Center, RIKEN, Wako 351-0198; Koike, Takayuki, E-mail: tkoike@ms.u-tokyo.ac.jp

Picard–Lefschetz theory is applied to path integrals of quantum mechanics, in order to compute real-time dynamics directly. After discussing basic properties of real-time path integrals on Lefschetz thimbles, we demonstrate its computational method in a concrete way by solving three simple examples of quantum mechanics. It is applied to quantum mechanics of a double-well potential, and quantum tunneling is discussed. We identify all of the complex saddle points of the classical action, and their properties are discussed in detail. However a big theoretical difficulty turns out to appear in rewriting the original path integral into a sum of path integralsmore » on Lefschetz thimbles. We discuss generality of that problem and mention its importance. Real-time tunneling processes are shown to be described by those complex saddle points, and thus semi-classical description of real-time quantum tunneling becomes possible on solid ground if we could solve that problem. - Highlights: • Real-time path integral is studied based on Picard–Lefschetz theory. • Lucid demonstration is given through simple examples of quantum mechanics. • This technique is applied to quantum mechanics of the double-well potential. • Difficulty for practical applications is revealed, and we discuss its generality. • Quantum tunneling is shown to be closely related to complex classical solutions.« less

Undergraduate computational physics projects on quantum computing

NASA Astrophysics Data System (ADS)

Candela, D.

2015-08-01

Computational projects on quantum computing suitable for students in a junior-level quantum mechanics course are described. In these projects students write their own programs to simulate quantum computers. Knowledge is assumed of introductory quantum mechanics through the properties of spin 1/2. Initial, more easily programmed projects treat the basics of quantum computation, quantum gates, and Grover's quantum search algorithm. These are followed by more advanced projects to increase the number of qubits and implement Shor's quantum factoring algorithm. The projects can be run on a typical laptop or desktop computer, using most programming languages. Supplementing resources available elsewhere, the projects are presented here in a self-contained format especially suitable for a short computational module for physics students.

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

Thermal induced carrier's transfer in bimodal size distribution InAs/GaAs quantum dots

NASA Astrophysics Data System (ADS)

Ilahi, B.; Alshehri, K.; Madhar, N. A.; Sfaxi, L.; Maaref, H.

2018-06-01

This work reports on the investigation of the thermal induced carriers' transfer mechanism in vertically stacked bimodal size distribution InAs/GaAs quantum dots (QD). A model treating the QD as a localized states ensemble (LSE) has been employed to fit the atypical temperature dependence of the photoluminescence (PL) emission energies and linewidth. The results suggest that thermally activated carriers transfer within the large size QD family occurs through the neighboring smaller size QD as an intermediate channel before direct carriers redistribution. The obtained activation energy suggests also the possible contribution of the wetting layer (WL) continuum states as a second mediator channel for carriers transfer.

Quantum versus classical dynamics in the optical centrifuge

NASA Astrophysics Data System (ADS)

Armon, Tsafrir; Friedland, Lazar

2017-09-01

The interplay between classical and quantum-mechanical evolution in the optical centrifuge (OC) is discussed. The analysis is based on the quantum-mechanical formalism starting from either the ground state or a thermal ensemble. Two resonant mechanisms are identified, i.e., the classical autoresonance and the quantum-mechanical ladder climbing, yielding different dynamics and rotational excitation efficiencies. The rotating-wave approximation is used to analyze the two resonant regimes in the associated dimensionless two-parameter space and calculate the OC excitation efficiency. The results show good agreement between numerical simulations and theory and are relevant to existing experimental setups.

A full quantum analysis of the Stern-Gerlach experiment using the evolution operator method: analyzing current issues in teaching quantum mechanics

NASA Astrophysics Data System (ADS)

Benítez Rodríguez, E.; Arévalo Aguilar, L. M.; Piceno Martínez, E.

2017-03-01

To the quantum mechanics specialists community it is a well-known fact that the famous original Stern-Gerlach experiment (SGE) produces entanglement between the external degrees of freedom (position) and the internal degree of freedom (spin) of silver atoms. Despite this fact, almost all textbooks on quantum mechanics explain this experiment using a semiclassical approach, where the external degrees of freedom are considered classical variables, the internal degree is treated as a quantum variable, and Newton's second law is used to describe the dynamics. In the literature there are some works that analyze this experiment in its full quantum mechanical form. However, astonishingly, to the best of our knowledge the original experiment, where the initial states of the spin degree of freedom are randomly oriented coming from the oven, has not been analyzed yet in the available textbooks using the Schrödinger equation (to the best of our knowledge there is only one paper that treats this case: Hsu et al (2011 Phys. Rev. A 83 012109)). Therefore, in this contribution we use the time-evolution operator to give a full quantum mechanics analysis of the SGE when the initial state of the internal degree of freedom is completely random, i.e. when it is a statistical mixture. Additionally, as the SGE and the development of quantum mechanics are heavily intermingled, we analyze some features and drawbacks in the current teaching of quantum mechanics. We focus on textbooks that use the SGE as a starting point, based on the fact that most physicist do not use results from physics education research, and comment on traditional pedagogical attitudes in the physics community.

Quantum probabilistic logic programming

NASA Astrophysics Data System (ADS)

Balu, Radhakrishnan

2015-05-01

We describe a quantum mechanics based logic programming language that supports Horn clauses, random variables, and covariance matrices to express and solve problems in probabilistic logic. The Horn clauses of the language wrap random variables, including infinite valued, to express probability distributions and statistical correlations, a powerful feature to capture relationship between distributions that are not independent. The expressive power of the language is based on a mechanism to implement statistical ensembles and to solve the underlying SAT instances using quantum mechanical machinery. We exploit the fact that classical random variables have quantum decompositions to build the Horn clauses. We establish the semantics of the language in a rigorous fashion by considering an existing probabilistic logic language called PRISM with classical probability measures defined on the Herbrand base and extending it to the quantum context. In the classical case H-interpretations form the sample space and probability measures defined on them lead to consistent definition of probabilities for well formed formulae. In the quantum counterpart, we define probability amplitudes on Hinterpretations facilitating the model generations and verifications via quantum mechanical superpositions and entanglements. We cast the well formed formulae of the language as quantum mechanical observables thus providing an elegant interpretation for their probabilities. We discuss several examples to combine statistical ensembles and predicates of first order logic to reason with situations involving uncertainty.

Optical studies of current-induced magnetization switching and photonic quantum states

NASA Astrophysics Data System (ADS)

Lorenz, Virginia

2017-04-01

The ever-decreasing size of electronic components is leading to a fundamental change in the way computers operate, as at the few-nanometer scale, resistive heating and quantum mechanics prohibit efficient and stable operation. One of the most promising next-generation computing paradigms is Spintronics, which uses the spin of the electron to manipulate and store information in the form of magnetic thin films. I will present our optical studies of the fundamental mechanisms by which we can efficiently manipulate magnetization using electrical current. Although electron spin is a quantum-mechanical property, Spintronics relies on macroscopic magnetization and thus does not take advantage of quantum mechanics in the algorithms used to encode and transmit information. For the second part of my talk, I will present our work under the umbrella of new computing and communication technologies based on the quantum mechanical properties of photons. Quantum technologies often require the carriers of information, or qubits, to have specific properties. Photonic quantum states are good information carriers because they travel fast and are robust to environmental fluctuations, but characterizing and controlling photonic sources so the photons have just the right properties is still a challenge. I will describe our work towards enabling quantum-physics-based secure long-distance communication using photons.

Proliferation of Observables and Measurement in Quantum-Classical Hybrids

NASA Astrophysics Data System (ADS)

Elze, Hans-Thomas

2012-01-01

Following a review of quantum-classical hybrid dynamics, we discuss the ensuing proliferation of observables and relate it to measurements of (would-be) quantum mechanical degrees of freedom performed by (would-be) classical ones (if they were separable). Hybrids consist in coupled classical (CL) and quantum mechanical (QM) objects. Numerous consistency requirements for their description have been discussed and are fulfilled here. We summarize a representation of quantum mechanics in terms of classical analytical mechanics which is naturally extended to QM-CL hybrids. This framework allows for superposition, separable, and entangled states originating in the QM sector, admits experimenter's "Free Will", and is local and nonsignaling. Presently, we study the set of hybrid observables, which is larger than the Cartesian product of QM and CL observables of its components; yet it is smaller than a corresponding product of all-classical observables. Thus, quantumness and classicality infect each other.

Extracontextuality and extravalence in quantum mechanics.

PubMed

Auffèves, Alexia; Grangier, Philippe

2018-07-13

We develop the point of view where quantum mechanics results from the interplay between the quantized number of 'modalities' accessible to a quantum system, and the continuum of 'contexts' that are required to define these modalities. We point out the specific roles of 'extracontextuality' and 'extravalence' of modalities, and relate them to the Kochen-Specker and Gleason theorems.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Einstein's equivalence principle in quantum mechanics revisited

NASA Astrophysics Data System (ADS)

Nauenberg, Michael

2016-11-01

The gravitational equivalence principle in quantum mechanics is of considerable importance, but it is generally not included in physics textbooks. In this note, we present a precise quantum formulation of this principle and comment on its verification in a neutron diffraction experiment. The solution of the time dependent Schrödinger equation for this problem also gives the wave function for the motion of a charged particle in a homogeneous electric field, which is also usually ignored in textbooks on quantum mechanics.

Material Phase Causality or a Dynamics-Statistical Interpretation of Quantum Mechanics

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

Koprinkov, I. G.

2010-11-25

The internal phase dynamics of a quantum system interacting with an electromagnetic field is revealed in details. Theoretical and experimental evidences of a causal relation of the phase of the wave function to the dynamics of the quantum system are presented sistematically for the first time. A dynamics-statistical interpretation of the quantum mechanics is introduced.

The geometrical structure of quantum theory as a natural generalization of information geometry

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

Reginatto, Marcel

2015-01-13

Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed usingmore » geometrical quantities. This suggests that quantum theory has its roots in information geometry.« less

Much Polyphony but Little Harmony: Otto Sackur's Groping for a Quantum Theory of Gases

NASA Astrophysics Data System (ADS)

Badino, Massimiliano; Friedrich, Bretislav

2013-09-01

The endeavor of Otto Sackur (1880-1914) was driven, on the one hand, by his interest in Nernst's heat theorem, statistical mechanics, and the problem of chemical equilibrium and, on the other hand, by his goal to shed light on classical mechanics from the quantum vantage point. Inspired by the interplay between classical physics and quantum theory, Sackur chanced to expound his personal take on the role of the quantum in the changing landscape of physics in the turbulent 1910s. We tell the story of this enthusiastic practitioner of the old quantum theory and early contributor to quantum statistical mechanics, whose scientific ontogenesis provides a telling clue about the phylogeny of his contemporaries.

Uncertain for a century: quantum mechanics and the dilemma of interpretation.

PubMed

Frank, Adam

2015-12-01

Quantum mechanics, the physical theory describing the microworld, is one of science's greatest triumphs. Remarkably, however, after more than 100 years it is still unclear what quantum mechanics means in terms of basic philosophical questions about the nature of reality. While there are many interpretations of the mathematical machinery of quantum physics, there remain no experimental means to distinguish between most of them. In this contribution, I wish to consider the ways in which the enduring lack of an agreed-upon interpretation of quantum physics influences a number of critical philosophical debates about physics and reality. I briefly review two problems affected by quantum interpretations: the meaning of the term universe and the nature of consciousness. © 2015 New York Academy of Sciences.

Individuation in Quantum Mechanics and Space-Time

NASA Astrophysics Data System (ADS)

Jaeger, Gregg

2010-10-01

Two physical approaches—as distinct, under the classification of Mittelstaedt, from formal approaches—to the problem of individuation of quantum objects are considered, one formulated in spatiotemporal terms and one in quantum mechanical terms. The spatiotemporal approach itself has two forms: one attributed to Einstein and based on the ontology of space-time points, and the other proposed by Howard and based on intersections of world lines. The quantum mechanical approach is also provided here in two forms, one based on interference and another based on a new Quantum Principle of Individuation (QPI). It is argued that the space-time approach to individuation fails and that the quantum approach offers several advantages over it, including consistency with Leibniz’s Principle of Identity of Indiscernibles.

Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase.

PubMed

Pang, Jiayun; Scrutton, Nigel S; Sutcliffe, Michael J

2014-09-01

A computational study was performed on the experimentally elusive cyclisation step in the cofactor pyridoxal 5'-phosphate (PLP)-dependent D-ornithine 4,5-aminomutase (OAM)-catalysed reaction. Calculations using both model systems and a combined quantum mechanics/molecular mechanics approach suggest that regulation of the cyclic radical intermediate is achieved through the synergy of the intrinsic catalytic power of cofactor PLP and the active site of the enzyme. The captodative effect of PLP is balanced by an enzyme active site that controls the deprotonation of both the pyridine nitrogen atom (N1) and the Schiff-base nitrogen atom (N2). Furthermore, electrostatic interactions between the terminal carboxylate and amino groups of the substrate and Arg297 and Glu81 impose substantial "strain" energy on the orientation of the cyclic intermediate to control its trajectory. In addition the "strain" energy, which appears to be sensitive to both the number of carbon atoms in the substrate/analogue and the position of the radical intermediates, may play a key role in controlling the transition of the enzyme from the closed to the open state. Our results provide new insights into several aspects of the radical mechanism in aminomutase catalysis and broaden our understanding of cofactor PLP-dependent reactions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Inactivation of TEM-1 by avibactam (NXL-104): insights from quantum mechanics/molecular mechanics metadynamics simulations.

PubMed

Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco; Colombo, Giorgio

2014-08-12

The fast and constant development of drug-resistant bacteria represents a serious medical emergence. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this context, avibactam represents a promising, innovative inhibitor of beta-lactamases with a novel molecular structure compared to previously developed inhibitors, showing a promising inhibitory activity toward a significant number of beta-lactamase enzymes. In this work, we studied, at the atomistic level, the mechanisms of formation of the covalent complex between avibactam and TEM-1, an experimentally well-characterized class A beta-lactamase, using classical and quantum mechanics/molecular mechanics (QM/MM) simulations combined with metadynamics. Our simulations provide a detailed structural and energetic picture of the molecular steps leading to the formation of the avibactam/TEM-1 covalent adduct. In particular, they support a mechanism in which the rate-determining step is the water-assisted Glu166 deprotonation by Ser70. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements. Additionally, our simulations highlight the important role of Lys73 in assisting the Ser70 and Ser130 deprotonations. While based on the specific case of the avibactam/TEM-1, the simple protocol we present here can be immediately extended and applied to the study of covalent complex formation in different enzyme-inhibitor pairs.

The physics of quantum materials

NASA Astrophysics Data System (ADS)

Keimer, B.; Moore, J. E.

2017-11-01

The physical description of all materials is rooted in quantum mechanics, which describes how atoms bond and electrons interact at a fundamental level. Although these quantum effects can in many cases be approximated by a classical description at the macroscopic level, in recent years there has been growing interest in material systems where quantum effects remain manifest over a wider range of energy and length scales. Such quantum materials include superconductors, graphene, topological insulators, Weyl semimetals, quantum spin liquids, and spin ices. Many of them derive their properties from reduced dimensionality, in particular from confinement of electrons to two-dimensional sheets. Moreover, they tend to be materials in which electrons cannot be considered as independent particles but interact strongly and give rise to collective excitations known as quasiparticles. In all cases, however, quantum-mechanical effects fundamentally alter properties of the material. This Review surveys the electronic properties of quantum materials through the prism of the electron wavefunction, and examines how its entanglement and topology give rise to a rich variety of quantum states and phases; these are less classically describable than conventional ordered states also driven by quantum mechanics, such as ferromagnetism.

Circuit quantum acoustodynamics with surface acoustic waves.

PubMed

Manenti, Riccardo; Kockum, Anton F; Patterson, Andrew; Behrle, Tanja; Rahamim, Joseph; Tancredi, Giovanna; Nori, Franco; Leek, Peter J

2017-10-17

The experimental investigation of quantum devices incorporating mechanical resonators has opened up new frontiers in the study of quantum mechanics at a macroscopic level. It has recently been shown that surface acoustic waves (SAWs) can be piezoelectrically coupled to superconducting qubits, and confined in high-quality Fabry-Perot cavities in the quantum regime. Here we present measurements of a device in which a superconducting qubit is coupled to a SAW cavity, realising a surface acoustic version of cavity quantum electrodynamics. We use measurements of the AC Stark shift between the two systems to determine the coupling strength, which is in agreement with a theoretical model. This quantum acoustodynamics architecture may be used to develop new quantum acoustic devices in which quantum information is stored in trapped on-chip acoustic wavepackets, and manipulated in ways that are impossible with purely electromagnetic signals, due to the 10 5 times slower mechanical waves.In this work, Manenti et al. present measurements of a device in which a tuneable transmon qubit is piezoelectrically coupled to a surface acoustic wave cavity, realising circuit quantum acoustodynamic architecture. This may be used to develop new quantum acoustic devices.

Student Ability to Distinguish between Superposition States and Mixed States in Quantum Mechanics

ERIC Educational Resources Information Center

Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.

2015-01-01

Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the…

Case study evaluating Just-In-Time Teaching and Peer Instruction using clickers in a quantum mechanics course

NASA Astrophysics Data System (ADS)

Sayer, Ryan; Marshman, Emily; Singh, Chandralekha

2016-12-01

Just-in-Time Teaching (JiTT) is an instructional strategy involving feedback from students on prelecture activities in order to design in-class activities to build on the continuing feedback from students. We investigate the effectiveness of a JiTT approach, which included in-class concept tests using clickers in an upper-division quantum mechanics course. We analyze student performance on prelecture reading quizzes, in-class clicker questions answered individually, and clicker questions answered after group discussion, and compare those performances with open-ended retention quizzes administered after all instructional activities on the same concepts. In general, compared to the reading quizzes, student performance improved when individual clicker questions were posed after lectures that focused on student difficulties found via electronic feedback. The performance on the clicker questions after group discussion following individual clicker question responses also showed improvement. We discuss some possible reasons for the improved performance at various stages, e.g., from prelecture reading quizzes to postlecture clicker questions, and from individual to group clicker questions.

Prediction of contaminant persistence in aqueous phase: a quantum chemical approach.

PubMed

Blotevogel, Jens; Mayeno, Arthur N; Sale, Tom C; Borch, Thomas

2011-03-15

At contaminated field sites where active remediation measures are not feasible, monitored natural attenuation is sometimes the only alternative for surface water or groundwater decontamination. However, due to slow degradation rates of some contaminants under natural conditions, attenuation processes and their performance assessment can take several years to decades to complete. Here, we apply quantum chemical calculations to predict contaminant persistence in the aqueous phase. For the test compound hexamethylphosphoramide (HMPA), P-N bond hydrolysis is the only thermodynamically favorable reaction that may lead to its degradation under reducing conditions. Through calculation of aqueous Gibbs free energies of activation for all potential reaction mechanisms, it is predicted that HMPA hydrolyzes via an acid-catalyzed mechanism at pH < 8.2, and an uncatalyzed mechanism at pH 8.2-8.5. The estimated half-lives of thousands to hundreds of thousands of years over the groundwater-typical pH range of 6.0 to 8.5 indicate that HMPA will be persistent in the absence of suitable oxidants. At pH 0, where the hydrolysis reaction is rapid enough to enable measurement, the experimentally determined rate constant and half-life are in excellent agreement with the predicted values. Since the quantum chemical methodology described herein can be applied to virtually any contaminant or reaction of interest, it is especially valuable for the prediction of persistence when slow reaction rates impede experimental investigations and appropriate QSARs are unavailable.

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

Kuhlmann, Andreas V.; Houel, Julien; Warburton, Richard J.

Optically active quantum dots, for instance self-assembled InGaAs quantum dots, are potentially excellent single photon sources. The fidelity of the single photons is much improved using resonant rather than non-resonant excitation. With resonant excitation, the challenge is to distinguish between resonance fluorescence and scattered laser light. We have met this challenge by creating a polarization-based dark-field microscope to measure the resonance fluorescence from a single quantum dot at low temperature. We achieve a suppression of the scattered laser exceeding a factor of 10{sup 7} and background-free detection of resonance fluorescence. The same optical setup operates over the entire quantum dotmore » emission range (920–980 nm) and also in high magnetic fields. The major development is the outstanding long-term stability: once the dark-field point has been established, the microscope operates for days without alignment. The mechanical and optical designs of the microscope are presented, as well as exemplary resonance fluorescence spectroscopy results on individual quantum dots to underline the microscope's excellent performance.« less

A dark-field microscope for background-free detection of resonance fluorescence from single semiconductor quantum dots operating in a set-and-forget mode

NASA Astrophysics Data System (ADS)

Kuhlmann, Andreas V.; Houel, Julien; Brunner, Daniel; Ludwig, Arne; Reuter, Dirk; Wieck, Andreas D.; Warburton, Richard J.

2013-07-01

Optically active quantum dots, for instance self-assembled InGaAs quantum dots, are potentially excellent single photon sources. The fidelity of the single photons is much improved using resonant rather than non-resonant excitation. With resonant excitation, the challenge is to distinguish between resonance fluorescence and scattered laser light. We have met this challenge by creating a polarization-based dark-field microscope to measure the resonance fluorescence from a single quantum dot at low temperature. We achieve a suppression of the scattered laser exceeding a factor of 107 and background-free detection of resonance fluorescence. The same optical setup operates over the entire quantum dot emission range (920-980 nm) and also in high magnetic fields. The major development is the outstanding long-term stability: once the dark-field point has been established, the microscope operates for days without alignment. The mechanical and optical designs of the microscope are presented, as well as exemplary resonance fluorescence spectroscopy results on individual quantum dots to underline the microscope's excellent performance.

Photo-kinetics of photoinduced transformation reaction of methylene green with titanium trichloride in different solvents

NASA Astrophysics Data System (ADS)

Nadeem, Syed Muhammad Saqib; Saeed, Rehana

2017-08-01

The photo-kinetics of photoinduced transformation reaction of methylene green and titanium trichloride was investigated in water and different aqueous-alcoholic solvents. The reaction is pseudo-first order, dependent only on the concentration of titanium trichloride at fixed concentration of methylene green. The effect of water and aqueous-alcoholic solvents was studied in the acidic range from 4 to 7. It was observed that the quantum yield (φ) of reaction increased with increase in polarity of the solvent. The quantum yield (φ) was high in acidic condition and decreased with further increase in acidity. The quantum yield (φ) increased sharply with increase in concentration of titanium trichloride while it almost remained unaffected by change in concentration of methylene green. The addition of ions increased the quantum yield (φ) of reaction. The increase in temperature decreased the rate and quantum yield (φ) of reaction. An electron transfer mechanism for the reaction has been proposed in accordance with the kinetics of reaction. The absence of any reaction intermediate was confirmed by spectroscopic investigations. Activation energy ( E a) was calculated by Arrhenius relation. Thermodynamic parameters such as activation energy ( E a), enthalpy change (Δ H), free energy change (Δ G) and entropy change (Δ S) were also evaluated.

Phonon counting and intensity interferometry of a nanomechanical resonator

NASA Astrophysics Data System (ADS)

Cohen, Justin D.; Meenehan, Seán M.; Maccabe, Gregory S.; Gröblacher, Simon; Safavi-Naeini, Amir H.; Marsili, Francesco; Shaw, Matthew D.; Painter, Oskar

2015-04-01

In optics, the ability to measure individual quanta of light (photons) enables a great many applications, ranging from dynamic imaging within living organisms to secure quantum communication. Pioneering photon counting experiments, such as the intensity interferometry performed by Hanbury Brown and Twiss to measure the angular width of visible stars, have played a critical role in our understanding of the full quantum nature of light. As with matter at the atomic scale, the laws of quantum mechanics also govern the properties of macroscopic mechanical objects, providing fundamental quantum limits to the sensitivity of mechanical sensors and transducers. Current research in cavity optomechanics seeks to use light to explore the quantum properties of mechanical systems ranging in size from kilogram-mass mirrors to nanoscale membranes, as well as to develop technologies for precision sensing and quantum information processing. Here we use an optical probe and single-photon detection to study the acoustic emission and absorption processes in a silicon nanomechanical resonator, and perform a measurement similar to that used by Hanbury Brown and Twiss to measure correlations in the emitted phonons as the resonator undergoes a parametric instability formally equivalent to that of a laser. Owing to the cavity-enhanced coupling of light with mechanical motion, this effective phonon counting technique has a noise equivalent phonon sensitivity of 0.89 +/- 0.05. With straightforward improvements to this method, a variety of quantum state engineering tasks using mesoscopic mechanical resonators would be enabled, including the generation and heralding of single-phonon Fock states and the quantum entanglement of remote mechanical elements.

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

NASA Astrophysics Data System (ADS)

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

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

A universal test for gravitational decoherence

PubMed Central

Pfister, C.; Kaniewski, J.; Tomamichel, M.; Mantri, A.; Schmucker, R.; McMahon, N.; Milburn, G.; Wehner, S.

2016-01-01

Quantum mechanics and the theory of gravity are presently not compatible. A particular question is whether gravity causes decoherence. Several models for gravitational decoherence have been proposed, not all of which can be described quantum mechanically. Since quantum mechanics may need to be modified, one may question the use of quantum mechanics as a calculational tool to draw conclusions from the data of experiments concerning gravity. Here we propose a general method to estimate gravitational decoherence in an experiment that allows us to draw conclusions in any physical theory where the no-signalling principle holds, even if quantum mechanics needs to be modified. As an example, we propose a concrete experiment using optomechanics. Our work raises the interesting question whether other properties of nature could similarly be established from experimental observations alone—that is, without already having a rather well-formed theory of nature to make sense of experimental data. PMID:27694976

Quantum Teleportation and Grover's Algorithm Without the Wavefunction

NASA Astrophysics Data System (ADS)

Niestegge, Gerd

2017-02-01

In the same way as the quantum no-cloning theorem and quantum key distribution in two preceding papers, entanglement-assisted quantum teleportation and Grover's search algorithm are generalized by transferring them to an abstract setting, including usual quantum mechanics as a special case. This again shows that a much more general and abstract access to these quantum mechanical features is possible than commonly thought. A non-classical extension of conditional probability and, particularly, a very special type of state-independent conditional probability are used instead of Hilbert spaces and wavefunctions.

Exponential energy growth due to slow parameter oscillations in quantum mechanical systems.

PubMed

Turaev, Dmitry

2016-05-01

It is shown that a periodic emergence and destruction of an additional quantum number leads to an exponential growth of energy of a quantum mechanical system subjected to a slow periodic variation of parameters. The main example is given by systems (e.g., quantum billiards and quantum graphs) with periodically divided configuration space. In special cases, the process can also lead to a long period of cooling that precedes the acceleration, and to the desertion of the states with a particular value of the quantum number.

Quantum acoustics with superconducting qubits

NASA Astrophysics Data System (ADS)

Chu, Yiwen

2017-04-01

The ability to engineer and manipulate different types of quantum mechanical objects allows us to take advantage of their unique properties and create useful hybrid technologies. Thus far, complex quantum states and exquisite quantum control have been demonstrated in systems ranging from trapped ions to superconducting resonators. Recently, there have been many efforts to extend these demonstrations to the motion of complex, macroscopic objects. These mechanical objects have important applications as quantum memories or transducers for measuring and connecting different types of quantum systems. In particular, there have been a few experiments that couple motion to nonlinear quantum objects such as superconducting qubits. This opens up the possibility of creating, storing, and manipulating non-Gaussian quantum states in mechanical degrees of freedom. However, before sophisticated quantum control of mechanical motion can be achieved, we must realize systems with long coherence times while maintaining a sufficient interaction strength. These systems should be implemented in a simple and robust manner that allows for increasing complexity and scalability in the future. In this talk, I will describe our recent experiments demonstrating a high frequency bulk acoustic wave resonator that is strongly coupled to a superconducting qubit using piezoelectric transduction. In contrast to previous experiments with qubit-mechanical systems, our device requires only simple fabrication methods, extends coherence times to many microseconds, and provides controllable access to a multitude of phonon modes. We use this system to demonstrate basic quantum operations on the coupled qubit-phonon system. Straightforward improvements to the current device will allow for advanced protocols analogous to what has been shown in optical and microwave resonators, resulting in a novel resource for implementing hybrid quantum technologies.

Resonant electronic excitation energy transfer by Dexter mechanism in the quantum dot system

NASA Astrophysics Data System (ADS)

Samosvat, D. M.; Chikalova-Luzina, O. P.; Vyatkin, V. M.; Zegrya, G. G.

2016-11-01

In present work the energy transfer between quantum dots by the exchange (Dexter) mechanism is analysed. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same compound A3B5 and embedded in the matrix of other material creating potential barriers for electron and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found using the Kane model that provides the most adequate description spectra of semiconductors A3B5. Numerical calculations show that the rate of the energy transfer by Dexter mechanism is comparable to the rate of the energy transfer by electrostatic mechanism at the distances approaching to the contact ones.

Transfer of non-Gaussian quantum states of mechanical oscillator to light

NASA Astrophysics Data System (ADS)

Filip, Radim; Rakhubovsky, Andrey A.

2015-11-01

Non-Gaussian quantum states are key resources for quantum optics with continuous-variable oscillators. The non-Gaussian states can be deterministically prepared by a continuous evolution of the mechanical oscillator isolated in a nonlinear potential. We propose feasible and deterministic transfer of non-Gaussian quantum states of mechanical oscillators to a traveling light beam, using purely all-optical methods. The method relies on only basic feasible and high-quality elements of quantum optics: squeezed states of light, linear optics, homodyne detection, and electro-optical feedforward control of light. By this method, a wide range of novel non-Gaussian states of light can be produced in the future from the mechanical states of levitating particles in optical tweezers, including states necessary for the implementation of an important cubic phase gate.

Progress in post-quantum mechanics

NASA Astrophysics Data System (ADS)

Sarfatti, Jack

2017-05-01

Newton's mechanics in the 17th century increased the lethality of artillery. Thermodynamics in the 19th led to the steam-powered industrial revolution. Maxwell's unification of electricity, magnetism and light gave us electrical power, the telegraph, radio and television. The discovery of quantum mechanics in the 20th century by Planck, Bohr, Einstein, Schrodinger, Heisenberg led to the creation of the atomic and hydrogen bombs as well as computer chips, the world-wide-web and Silicon Valley's multibillion dollar corporations. The lesson is that breakthroughs in fundamental physics, both theoretical and experimental, have always led to profound technological wealth-creating industries and will continue to do so. There is now a new revolution brewing in quantum mechanics that can be divided into three periods. The first quantum revolution was from 1900 to about 1975. The second quantum information/computer revolution was from about 1975 to 2015. (The early part of this story is told by Kaiser in his book, How the Hippies Saved Physics, how a small group of Berkeley/San Francisco physicists triggered that second revolution.) The third quantum revolution is how an extension of quantum mechanics may lead to the understanding of consciousness as a natural physical phenomenon that can emerge in many material substrates, not only in our carbon-based biochemistry. In particular, this new post-quantum mechanics may lead to naturally conscious artificial intelligence in nano-electronic machines, as well as perhaps extending human life spans to hundreds of years and more.

Case Study Evaluating Just-In-Time Teaching and Peer Instruction Using Clickers in a Quantum Mechanics Course

ERIC Educational Resources Information Center

Sayer, Ryan; Marshman, Emily; Singh, Chandralekha

2016-01-01

Just-in-Time Teaching (JiTT) is an instructional strategy involving feedback from students on prelecture activities in order to design in-class activities to build on the continuing feedback from students. We investigate the effectiveness of a JiTT approach, which included in-class concept tests using clickers in an upper-division quantum…

How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis.

PubMed

van Bochove, Marc A; Roos, Goedele; Fonseca Guerra, Célia; Hamlin, Trevor A; Bickelhaupt, F Matthias

2018-04-03

Our quantum chemical activation strain analyses demonstrate how Mg2+ lowers the barrier of the enzymatic triphosphate hydrolysis through two distinct mechanisms: (a) weakening of the leaving-group bond, thereby decreasing activation strain; and (b) transition state (TS) stabilization through enhanced electrophilicity of the triphosphate PPP substrate, thereby strengthening the interaction with the nucleophile.

Quantum Mechanics for Everybody: An autonomous MOOC on EdX for nonscientists

NASA Astrophysics Data System (ADS)

Freericks, James; Cutler, Dylan; Vieira-Barbosa, Lucas

2017-01-01

We have launched a MOOC for nonscientists that teaches quantum mechanics using the Feynman methodology as outlined in his QED book and in a similar book by Daniel Styer. Using a combination of videos, voice-over powerpoint animations, computer simulations and interactive tutorials, we teach the fundamentals of quantum mechanics employing a minimum of math (high school algebra, square roots, and a little trigonometry) but going into detail on a number of complex quantum ideas. We begin with the Stern-Gerlach experiment, including delayed choice and Bell's inequality variants. Then we focus on light developing the quantum theory for partial reflection and diffraction. At this point we demonstrate the complexity of quantum physics by showing how watched and unwatched two-slit experiments behave differently and how quantum particles interfere. The four week course ends with advanced topics in light where we cover the idea of an interaction free measurement, the quantum Zeno effect and indistinguishable particles via the Hong-Ou-Mandel experiment. We hope this MOOC will reach thousands of students interesting in learning quantum mechanics without any dumbing down or the need to learn complex math. It can also be used with undergraduates to help with conceptual understanding. Funded by the National Science Foundation under grants numbered PHY-1620555 and PHY-1314295 and by Georgetown University.

Statistical-mechanics theory of active mode locking with noise.

PubMed

Gordon, Ariel; Fischer, Baruch

2004-05-01

Actively mode-locked lasers with noise are studied employing statistical mechanics. A mapping of the system to the spherical model (related to the Ising model) of ferromagnets in one dimension that has an exact solution is established. It gives basic features, such as analytical expressions for the correlation function between modes, and the widths and shapes of the pulses [different from the Kuizenga-Siegman expression; IEEE J. Quantum Electron. QE-6, 803 (1970)] and reveals the susceptibility to noise of mode ordering compared with passive mode locking.

Effect of the nitrogen incorporation and fast carrier dynamics in (In,Ga)AsN/GaP self-assembled quantum dots

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

Gauthier, J.-P.; Almosni, S.; Léger, Y.

We report on the structural and optical properties of (In,Ga)AsN self-assembled quantum dots grown on GaP (001) substrate. A comparison with nitrogen free (In,Ga)As system is presented, showing a clear modification of growth mechanisms and a significant shift of the photoluminescence spectrum. Low temperature carrier recombination dynamics is studied by time-resolved photoluminescence, highlighting a drastic reduction of the characteristic decay-time when nitrogen is incorporated in the quantum dots. Room temperature photoluminescence is observed at 840 nm. These results reveal the potential of (In,Ga)AsN as an efficient active medium monolithically integrated on Si for laser applications.

Derivation of the Schrodinger Equation from the Hamilton-Jacobi Equation in Feynman's Path Integral Formulation of Quantum Mechanics

ERIC Educational Resources Information Center

Field, J. H.

2011-01-01

It is shown how the time-dependent Schrodinger equation may be simply derived from the dynamical postulate of Feynman's path integral formulation of quantum mechanics and the Hamilton-Jacobi equation of classical mechanics. Schrodinger's own published derivations of quantum wave equations, the first of which was also based on the Hamilton-Jacobi…

Phase space quantum mechanics - Direct

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

Nasiri, S.; Sobouti, Y.; Taati, F.

2006-09-15

Conventional approach to quantum mechanics in phase space (q,p), is to take the operator based quantum mechanics of Schroedinger, or an equivalent, and assign a c-number function in phase space to it. We propose to begin with a higher level of abstraction, in which the independence and the symmetric role of q and p is maintained throughout, and at once arrive at phase space state functions. Upon reduction to the q- or p-space the proposed formalism gives the conventional quantum mechanics, however, with a definite rule for ordering of factors of noncommuting observables. Further conceptual and practical merits of themore » formalism are demonstrated throughout the text.« less

Teaching Quantum Mechanics with qCraft: Outreach and Video Games

NASA Astrophysics Data System (ADS)

Kubica, Aleksander; Chatwin-Davies, Aidan; Michalakis, Spyridon

Why is quantum mechanics considered a hard and inaccessible subject? Part of the difficulty is due to the nature of the subject itself. However, no small part of the difficulty is its pedagogy, which often relies on out-of-date historical motivation and experimental evidence that is disconnected from day-to-day experiences. In this first talk, we explore ways in which video games are well-suited to teaching quantum mechanics, in particular with regards to building intuition, as well as some of their limitations. We then illustrate these considerations through qCraft, an extension for Minecraft that incorporates aspects of quantum mechanics into the game.

Quantum Control of Graphene Plasmon Excitation and Propagation at Heaviside Potential Steps.

PubMed

Wang, Dongli; Fan, Xiaodong; Li, Xiaoguang; Dai, Siyuan; Wei, Laiming; Qin, Wei; Wu, Fei; Zhang, Huayang; Qi, Zeming; Zeng, Changgan; Zhang, Zhenyu; Hou, Jianguo

2018-02-14

Quantum mechanical effects of single particles can affect the collective plasmon behaviors substantially. In this work, the quantum control of plasmon excitation and propagation in graphene is demonstrated by adopting the variable quantum transmission of carriers at Heaviside potential steps as a tuning knob. First, the plasmon reflection is revealed to be tunable within a broad range by varying the ratio γ between the carrier energy and potential height, which originates from the quantum mechanical effect of carrier propagation at potential steps. Moreover, the plasmon excitation by free-space photos can be regulated from fully suppressed to fully launched in graphene potential wells also through adjusting γ, which defines the degrees of the carrier confinement in the potential wells. These discovered quantum plasmon effects offer a unified quantum-mechanical solution toward ultimate control of both plasmon launching and propagating, which are indispensable processes in building plasmon circuitry.

Consistent Quantum Theory

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2001-11-01

Quantum mechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantum mechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantum mechanics

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.

Probability in the Many-Worlds Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Vaidman, Lev

It is argued that, although in the Many-Worlds Interpretation of quantum mechanics there is no "probability" for an outcome of a quantum experiment in the usual sense, we can understand why we have an illusion of probability. The explanation involves: (a) A "sleeping pill" gedanken experiment which makes correspondence between an illegitimate question: "What is the probability of an outcome of a quantum measurement?" with a legitimate question: "What is the probability that `I' am in the world corresponding to that outcome?"; (b) A gedanken experiment which splits the world into several worlds which are identical according to some symmetry condition; and (c) Relativistic causality, which together with (b) explain the Born rule of standard quantum mechanics. The Quantum Sleeping Beauty controversy and "caring measure" replacing probability measure are discussed.

Science Fiction Stories with Reasonable Astronomy.

ERIC Educational Resources Information Center

Fraknoi, Andrew

1990-01-01

This resource list contains stories on the following topics: antimatter, asteroids, astronomers, black holes, comets, cosmology, jupiter, life elsewhere, mars, mercury, meteors, the moon, particle physics, pluto, quantum mechanics, quasars and active galaxies, relativity, saturn, stars, the sun, supernovae and neutron stars, time travel, uranus,…

Nonplanar KdV and KP equations for quantum electron-positron-ion plasma

NASA Astrophysics Data System (ADS)

Dutta, Debjit

2015-12-01

Nonlinear quantum ion-acoustic waves with the effects of nonplanar cylindrical geometry, quantum corrections, and transverse perturbations are studied. By using the standard reductive perturbation technique, a cylindrical Kadomtsev-Petviashvili equation for ion-acoustic waves is derived by incorporating quantum-mechanical effects. The quantum-mechanical effects via quantum diffraction and quantum statistics and the role of transverse perturbations in cylindrical geometry on the dynamics of this wave are studied analytically. It is found that the dynamics of ion-acoustic solitary waves (IASWs) is governed by a three-dimensional cylindrical Kadomtsev-Petviashvili equation (CKPE). The results could help in a theoretical analysis of astrophysical and laser produced plasmas.

Quorum sensing: a quantum perspective.

PubMed

Majumdar, Sarangam; Pal, Sukla

2016-09-01

Quorum sensing is the efficient mode of communication in the bacterial world. After a lot of advancements in the classical theory of quorum sensing few basic questions of quorum sensing still remain unanswered. The sufficient progresses in quantum biology demands to explain these questions from the quantum perspective as non trivial quantum effects already have manifested in various biological processes like photosynthesis, magneto-reception etc. Therefore, it's the time to review the bacterial communications from the quantum view point. In this article we carefully accumulate the latest results and arguments to strengthen quantum biology through the addition of quorum sensing mechanism in the light of quantum mechanics.

Experimental test of state-independent quantum contextuality of an indivisible quantum system

NASA Astrophysics Data System (ADS)

Li, Meng; Huang, Yun-Feng; Cao, Dong-Yang; Zhang, Chao; Zhang, Yong-Sheng; Liu, Bi-Heng; Li, Chuan-Feng; Guo, Guang-Can

2014-05-01

Since the quantum mechanics was born, quantum mechanics was argued among scientists because the differences between quantum mechanics and the classical physics. Because of this, some people give hidden variable theory. One of the hidden variable theory is non-contextual hidden variable theory, and KS inequalities are famous in non-contextual hidden variable theory. But the original KS inequalities have 117 directions to measure, so it is almost impossible to test the KS inequalities in experiment. However bout two years ago, Sixia Yu and C.H. Oh point out that for a single qutrit, we only need to measure 13 directions, then we can test the KS inequalities. This makes it possible to test the KS inequalities in experiment. We use the polarization and the path of single photon to construct a qutrit, and we use the half-wave plates, the beam displacers and polar beam splitters to prepare the quantum state and finish the measurement. And the result prove that quantum mechanics is right and non-contextual hidden variable theory is wrong.

Quantum Hamilton equations of motion for bound states of one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Köppe, J.; Patzold, M.; Grecksch, W.; Paul, W.

2018-06-01

On the basis of Nelson's stochastic mechanics derivation of the Schrödinger equation, a formal mathematical structure of non-relativistic quantum mechanics equivalent to the one in classical analytical mechanics has been established in the literature. We recently were able to augment this structure by deriving quantum Hamilton equations of motion by finding the Nash equilibrium of a stochastic optimal control problem, which is the generalization of Hamilton's principle of classical mechanics to quantum systems. We showed that these equations allow a description and numerical determination of the ground state of quantum problems without using the Schrödinger equation. We extend this approach here to deliver the complete discrete energy spectrum and related eigenfunctions for bound states of one-dimensional stationary quantum systems. We exemplify this analytically for the one-dimensional harmonic oscillator and numerically by analyzing a quartic double-well potential, a model of broad importance in many areas of physics. We furthermore point out a relation between the tunnel splitting of such models and mean first passage time concepts applied to Nelson's diffusion paths in the ground state.

Molecular recognition of the environment and mechanisms of the origin of species in quantum-like modeling of evolution.

PubMed

Melkikh, Alexey V; Khrennikov, Andrei

2017-11-01

A review of the mechanisms of speciation is performed. The mechanisms of the evolution of species, taking into account the feedback of the state of the environment and mechanisms of the emergence of complexity, are considered. It is shown that these mechanisms, at the molecular level, cannot work steadily in terms of classical mechanics. Quantum mechanisms of changes in the genome, based on the long-range interaction potential between biologically important molecules, are proposed as one of possible explanation. Different variants of interactions of the organism and environment based on molecular recognition and leading to new species origins are considered. Experiments to verify the model are proposed. This bio-physical study is completed by the general operational model of based on quantum information theory. The latter is applied to model of epigenetic evolution. We briefly present the basics of the quantum-like approach to modeling of bio-informational processes. This approach is illustrated by the quantum-like model of epigenetic evolution. Copyright © 2017 Elsevier Ltd. All rights reserved.

DFT Virtual Screening Identifies Rhodium–Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation

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

Fu, Ross; Nielsen, Robert J.; Goddard, William A.

2014-11-11

In the search for new organometallic catalysts for low-temperature selective conversion of CH4 to CH3OH, we apply quantum mechanical virtual screening to select the optimum combination of ligand and solvent on rhodium to achieve low barriers for CH4 activation and functionalization to recommend for experimental validation. Here, we considered Rh because its lower electronegativity compared with Pt and Pd may allow it to avoid poisoning by coordinating media. We report quantum mechanical predictions (including implicit and explicit solvation) of the mechanisms for RhIII(NN) and RhIII(NNF) complexes [where (NN) = bis(N-phenyl)benzylamidinate and (NNF) = bis(N-pentafluorophenyl)pentafluorobenzylamidinate] to catalytically activate and functionalize methanemore » using trifluoroacetic acid (TFAH) or water as a solvent. In particular, we designed the (NNF) ligand as a more electrophilic analogue to the (NN) ligand, and our results predict the lowest transition state barrier (ΔG‡ = 27.6 kcal/mol) for methane activation in TFAH from a pool of four different classes of ligands. To close the catalytic cycle, the functionalization of methylrhodium intermediates was also investigated, involving carbon–oxygen bond formation via SN2 attack by solvent, or SR2 attack by a vanadium oxo. Activation barriers for the functionalization of methylrhodium intermediates via nucleophilic attack are lower when the solvent is water, but CH4 activation barriers are higher. In addition, we have found a correlation between CH4 activation barriers and rhodium–methyl bond energies that allow us to predict the activation transition state energies for future ligands, as well.« less

Solvable Quantum Macroscopic Motions and Decoherence Mechanisms in Quantum Mechanics on Nonstandard Space

NASA Technical Reports Server (NTRS)

Kobayashi, Tsunehiro

1996-01-01

Quantum macroscopic motions are investigated in the scheme consisting of N-number of harmonic oscillators in terms of ultra-power representations of nonstandard analysis. Decoherence is derived from the large internal degrees of freedom of macroscopic matters.

Study of optimum methods of optical communication. [accounting for the effects of the turbulent atmosphere and quantum mechanics

NASA Technical Reports Server (NTRS)

Harger, R. O.

1974-01-01

Abstracts are reported relating to the techniques used in the research concerning optical transmission of information. Communication through the turbulent atmosphere, quantum mechanics, and quantum communication theory are discussed along with the results.

Typical Local Measurements in Generalized Probabilistic Theories: Emergence of Quantum Bipartite Correlations

NASA Astrophysics Data System (ADS)

Kleinmann, Matthias; Osborne, Tobias J.; Scholz, Volkher B.; Werner, Albert H.

2013-01-01

What singles out quantum mechanics as the fundamental theory of nature? Here we study local measurements in generalized probabilistic theories (GPTs) and investigate how observational limitations affect the production of correlations. We find that if only a subset of typical local measurements can be made then all the bipartite correlations produced in a GPT can be simulated to a high degree of accuracy by quantum mechanics. Our result makes use of a generalization of Dvoretzky’s theorem for GPTs. The tripartite correlations can go beyond those exhibited by quantum mechanics, however.

Foundations of Quantum Mechanics and Quantum Computation

NASA Astrophysics Data System (ADS)

Aspect, Alain; Leggett, Anthony; Preskill, John; Durt, Thomas; Pironio, Stefano

2013-03-01

I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantum mechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantum mechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.

A Gleason-Type Theorem for Any Dimension Based on a Gambling Formulation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Benavoli, Alessio; Facchini, Alessandro; Zaffalon, Marco

2017-07-01

Based on a gambling formulation of quantum mechanics, we derive a Gleason-type theorem that holds for any dimension n of a quantum system, and in particular for n=2. The theorem states that the only logically consistent probability assignments are exactly the ones that are definable as the trace of the product of a projector and a density matrix operator. In addition, we detail the reason why dispersion-free probabilities are actually not valid, or rational, probabilities for quantum mechanics, and hence should be excluded from consideration.

Reality, Causality, and Probability, from Quantum Mechanics to Quantum Field Theory

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2015-10-01

These three lectures consider the questions of reality, causality, and probability in quantum theory, from quantum mechanics to quantum field theory. They do so in part by exploring the ideas of the key founding figures of the theory, such N. Bohr, W. Heisenberg, E. Schrödinger, or P. A. M. Dirac. However, while my discussion of these figures aims to be faithful to their thinking and writings, and while these lectures are motivated by my belief in the helpfulness of their thinking for understanding and advancing quantum theory, this project is not driven by loyalty to their ideas. In part for that reason, these lectures also present different and even conflicting ways of thinking in quantum theory, such as that of Bohr or Heisenberg vs. that of Schrödinger. The lectures, most especially the third one, also consider new physical, mathematical, and philosophical complexities brought in by quantum field theory vis-à-vis quantum mechanics. I close by briefly addressing some of the implications of the argument presented here for the current state of fundamental physics.

Study on photoemission surface of varied doping GaN photocathode

NASA Astrophysics Data System (ADS)

Qiao, Jianliang; Du, Ruijuan; Ding, Huan; Gao, Youtang; Chang, Benkang

2014-09-01

For varied doping GaN photocathode, from bulk to surface the doping concentrations are distributed from high to low. The varied doping GaN photocathode may produce directional inside electric field within the material, so the higher quantum efficiency can be obtained. The photoemission surface of varied doping GaN photocathode is very important to the high quantum efficiency, but the forming process of the surface state after Cs activation or Cs/O activation has been not known completely. Encircling the photoemission mechanism of varied GaN photocathode, considering the experiment phenomena during the activation and the successful activation results, the varied GaN photocathode surface model [GaN(Mg):Cs]:O-Cs after activation with cesium and oxygen was given. According to GaN photocathode activation process and the change of electronic affinity, the comparatively ideal NEA property can be achieved by Cs or Cs/O activation, and higher quantum efficiency can be obtained. The results show: The effective NEA characteristic of GaN can be gotten only by Cs. [GaN(Mg):Cs] dipoles form the first dipole layer, the positive end is toward the vacuum side. In the activation processing with Cs/O, the second dipole layer is formed by O-Cs dipoles, A O-Cs dipole includes one oxygen atom and two Cs atoms, and the positive end is also toward the vacuum side thus the escape of electrons can be promoted.

A DFT approach to discriminate the antagonist and partial agonist activity of ligands binding to the NMDA receptor

NASA Astrophysics Data System (ADS)

Haslak, Zeynep Pinar; Bozkurt, Esra; Dutagaci, Bercem; De Proft, Frank; Aviyente, Viktorya; De Vleeschouwer, Freija

2018-02-01

The activation of N-methyl-D-aspartate receptors is found to be intimately associated with neurodegenerative diseases which make them promising therapeutic targets. Despite the significantly increasing multidisciplinary interests centred on this ionotropic channel, design of new ligands with intended functional activity remains a great challenge. In this article, a computational study based on density functional theory is presented to understand the structural factors of ligands determining their function as antagonists and partial agonists. With this aim, the GluN1 subunit is chosen as being one of the essential components in the activation mechanism, and quantum chemical calculations are implemented for 30 antagonists and 30 partial agonists known to bind to this subunit with different binding affinities. Several quantum chemical descriptors are investigated which might unlock the difference between antagonists and partial agonists.

Solvent dielectric effect and side chain mutation on the structural stability of Burkholderia cepacia lipase active site: a quantum mechanical/molecular mechanics study.

PubMed

Tahan, A; Monajjemi, M

2011-12-01

Quantum mechanical and molecular dynamics methods were used to analyze the structure and stability of neutral and zwitterionic configurations of the extracted active site sequence from a Burkholderia cepacia lipase, histidyl-seryl-glutamin (His86-Ser87-Gln88) and its mutated form, histidyl-cysteyl-glutamin (His86-Cys87-Gln88) in vacuum and different solvents. The effects of solvent dielectric constant, explicit and implicit water molecules and side chain mutation on the structure and stability of this sequence in both neutral and zwitterionic forms are represented. The quantum mechanics computations represent that the relative stability of zwitterionic and neutral configurations depends on the solvent structure and its dielectric constant. Therefore, in vacuum and the considered non-polar solvents, the neutral form of the interested sequences is more stable than the zwitterionic form, while their zwitterionic form is more stable than the neutral form in the aqueous solution and the investigated polar solvents in most cases. However, on the potential energy surfaces calculated, there is a barrier to proton transfer from the positively charged ammonium group to the negatively charged carboxylat group or from the ammonium group to the adjacent carbonyl oxygen and or from side chain oxygen and sulfur to negatively charged carboxylat group. Molecular dynamics simulations (MD) were also performed by using periodic boundary conditions for the zwitterionic configuration of the hydrated molecules in a box of water molecules. The obtained results demonstrated that the presence of explicit water molecules provides the more compact structures of the studied molecules. These simulations also indicated that side chain mutation and replacement of sulfur with oxygen leads to reduction of molecular flexibility and packing.

Hybrid quantum chemical studies for the methanol formation reaction assisted by the proton transfer mechanism in supercritical water: CH3Cl+nH2O-->CH3OH+HCl+(n-1)H2O

NASA Astrophysics Data System (ADS)

Hori, T.; Takahashi, H.; Nitta, T.

2003-10-01

The proton transfer along the chain of hydrogen bonds is involved in many chemical reactions in aqueous solution and known to play a decisive role. We have performed the hybrid quantum chemical simulations for the methanol formation reaction catalyzed by the proton transfer mechanism [CH3Cl+nH2O→CH3OH+HCl+(n-1)H2O, n=3] in supercritical water (SCW) to investigate the role of water solvent on the reaction. In the simulation, the electronic state of the chemically active solutes (CH3Cl+3H2O) has been determined quantum mechanically, while the static water solvent has been represented by a classical model. The activation free energy for the water-catalytic reaction in SCW has been found to be 9.6 kcal/mol, which is much lower than that in the gas phase (29.2 kcal/mol). The fractional charge analysis has revealed that the notable charge separation in the solute complex takes place at the transition state (TS) and the resulting huge dipole gives rise to the considerable stabilization of the TS as compared to the reactant. It has been shown that the reaction assisted by the proton transfer mechanism is energetically much favored than the ionic SN2 reaction (CH3Cl+OH-→CH3OH+Cl-, 18.8 kcal/mol). The present calculations suggest that the proton migrations through the chain of hydrogen bonds can be regarded as a probable candidate responsible for the anomalous reactivities observed in SCW.

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.

Quantum Physics for Beginners.

ERIC Educational Resources Information Center

Strand, J.

1981-01-01

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

Influences of Quantum Mechanically Mixed Electronic and Vibrational Pigment States in 2D Electronic Spectra of Photosynthetic Systems: Strong Electronic Coupling Cases

DOE PAGES

Fujihashi, Yuta; Fleming, Graham R.; Ishizaki, Akihito

2015-09-07

In 2D electronic spectroscopy studies, long-lived quantum beats have recently been observed in photosynthetic systems, and several theoretical studies have suggested that the beats are produced by quantum mechanically mixed electronic and vibrational states. Concerning the electronic-vibrational quantum mixtures, the impact of protein-induced fluctuations was examined by calculating the 2D electronic spectra of a weakly coupled dimer with the Franck-Condon active vibrational modes in the resonant condition. This analysis demonstrated that quantum mixtures of the vibronic resonance are rather robust under the influence of the fluctuations at cryogenic temperatures, whereas the mixtures are eradicated by the fluctuations at physiological temperatures.more » However, this conclusion cannot be generalized because the magnitude of the coupling inducing the quantum mixtures is proportional to the inter-pigment electronic coupling. In this paper, we explore the impact of the fluctuations on electronic-vibrational quantum mixtures in a strongly coupled dimer with an off-resonant vibrational mode. Toward this end, we calculate energy transfer dynamics and 2D electronic spectra of a model dimer that corresponds to the most strongly coupled bacteriochlorophyll molecules in the Fenna-Matthews-Olson complex in a numerically accurate manner. The quantum mixtures are found to be robust under the exposure of protein-induced fluctuations at cryogenic temperatures, irrespective of the resonance. At 300 K, however, the quantum mixing is disturbed more strongly by the fluctuations, and therefore, the beats in the 2D spectra become obscure even in a strongly coupled dimer with a resonant vibrational mode. Further, the overall behaviors of the energy transfer dynamics are demonstrated to be dominated by the environment and coupling between the 0 0 vibronic transitions as long as the Huang-Rhys factor of the vibrational mode is small. Finally, the electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics despite contributing to the enhancement of long-lived quantum beating in the 2D spectra.« less

Noncommutativity and Humanity — Julius Wess and his Legacy

NASA Astrophysics Data System (ADS)

Djordjevic, Goran S.

2012-03-01

A personal view on Julius Wess's human and scientific legacy in Serbia and the Balkan region is given. Motivation for using noncommutative and nonarchimedean geometry on very short distances is presented. In addition to some mathematical preliminaries, we present a short introduction in adelic quantum mechanics in a way suitable for its noncommutative generalization. We also review the basic ideas and tools embedded in q-deformed and noncommutative quantum mechanics. A rather fundamental approach, called deformation quantization, is noted. A few relations between noncommutativity and nonarchimedean spaces, as well as similarities between corresponding quantum theories, in particular, quantum cosmology are pointed out. An extended Moyal product in a frame of an adelic noncommutative quantum mechanics is also considered.

What is Quantum Information?

NASA Astrophysics Data System (ADS)

Lombardi, Olimpia; Fortin, Sebastian; Holik, Federico; López, Cristian

2017-04-01

Preface; Introduction; Part I. About the Concept of Information: 1. About the concept of information Sebastian Fortin and Olimpia Lombardi; 2. Representation, information, and theories of information Armond Duwell; 3. Information, communication, and manipulability Olimpia Lombardi and Cristian López; Part II. Information and quantum mechanics: 4. Quantum versus classical information Jeffrey Bub; 5. Quantum information and locality Dennis Dieks; 6. Pragmatic information in quantum mechanics Juan Roederer; 7. Interpretations of quantum theory: a map of madness Adán Cabello; Part III. Probability, Correlations, and Information: 8. On the tension between ontology and epistemology in quantum probabilities Amit Hagar; 9. Inferential versus dynamical conceptions of physics David Wallace; 10. Classical models for quantum information Federico Holik and Gustavo Martin Bosyk; 11. On the relative character of quantum correlations Guido Bellomo and Ángel Ricardo Plastino; Index.

From correspondence to complementarity: The emergence of Bohr's Copenhagen interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

Tanona, Scott Daniel

I develop a new analysis of Niels Bohr's Copenhagen interpretation of quantum mechanics by examining the development of his views from his earlier use of the correspondence principle in the so-called 'old quantum theory' to his articulation of the idea of complementarity in the context of the novel mathematical formalism of quantum mechanics. I argue that Bohr was motivated not by controversial and perhaps dispensable epistemological ideas---positivism or neo-Kantianism, for example---but by his own unique perspective on the difficulties of creating a new working physics of the internal structure of the atom. Bohr's use of the correspondence principle in the old quantum theory was associated with an empirical methodology that used this principle as an epistemological bridge to connect empirical phenomena with quantum models. The application of the correspondence principle required that one determine the validity of the idealizations and approximations necessary for the judicious use of classical physics within quantum theory. Bohr's interpretation of the new quantum mechanics then focused on the largely unexamined ways in which the developing abstract mathematical formalism is given empirical content by precisely this process of approximation. Significant consistency between his later interpretive framework and his forms of argument with the correspondence principle indicate that complementarity is best understood as a relationship among the various approximations and idealizations that must be made when one connects otherwise meaningless quantum mechanical symbols to empirical situations or 'experimental arrangements' described using concepts from classical physics. We discover that this relationship is unavoidable not through any sort of a priori analysis of the priority of classical concepts, but because quantum mechanics incorporates the correspondence approach in the way in which it represents quantum properties with matrices of transition probabilities, the empirical meaning of which depend on the situation but in general are tied to the correspondence connection to the spectra. For Bohr, it is then the commutation relations, which arise from the formalism, which inform us of the complementary nature of this approximate representation of quantum properties via the classical equations through which we connect them to experiments.

Information transmission in microbial and fungal communication: from classical to quantum.

PubMed

Majumdar, Sarangam; Pal, Sukla

2018-06-01

Microbes have their own communication systems. Secretion and reception of chemical signaling molecules and ion-channels mediated electrical signaling mechanism are yet observed two special ways of information transmission in microbial community. In this article, we address the aspects of various crucial machineries which set the backbone of microbial cell-to-cell communication process such as quorum sensing mechanism (bacterial and fungal), quorum sensing regulated biofilm formation, gene expression, virulence, swarming, quorum quenching, role of noise in quorum sensing, mathematical models (therapy model, evolutionary model, molecular mechanism model and many more), synthetic bacterial communication, bacterial ion-channels, bacterial nanowires and electrical communication. In particular, we highlight bacterial collective behavior with classical and quantum mechanical approaches (including quantum information). Moreover, we shed a new light to introduce the concept of quantum synthetic biology and possible cellular quantum Turing test.

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.

Supersymmetric symplectic quantum mechanics

NASA Astrophysics Data System (ADS)

de Menezes, Miralvo B.; Fernandes, M. C. B.; Martins, Maria das Graças R.; Santana, A. E.; Vianna, J. D. M.

2018-02-01

Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.

Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

NASA Astrophysics Data System (ADS)

Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

2017-09-01

Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

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.

Suppressed power saturation due to optimized optical confinement in 9xx nm high-power diode lasers that use extreme double asymmetric vertical designs

NASA Astrophysics Data System (ADS)

Kaul, T.; Erbert, G.; Maaßdorf, A.; Knigge, S.; Crump, P.

2018-03-01

Broad area lasers with novel extreme double asymmetric structure (EDAS) vertical designs featuring increased optical confinement in the quantum well, Γ, are shown to have improved temperature stability without compromising series resistance, internal efficiency or losses. Specifically, we present here vertical design considerations for the improved continuous wave (CW) performance of devices operating at 940 nm, based on systematically increasing Γ from 0.26% to 1.1%, and discuss the impact on power saturation mechanisms. The results indicate that key power saturation mechanisms at high temperatures originate in high threshold carrier densities, which arise in the quantum well at low Γ. The characteristic temperatures, T 0 and T 1, are determined under short pulse conditions and are used to clarify the thermal contribution to power limiting mechanisms. Although increased Γ reduces thermal power saturation, it is accompanied by increased optical absorption losses in the active region, which has a significant impact on the differential external quantum efficiency, {η }{{diff}}. To quantify the impact of internal optical losses contributed by the quantum well, a resonator length-dependent simulation of {η }{{diff}} is performed and compared to the experiment, which also allows the estimation of experimental values for the light absorption cross sections of electrons and holes inside the quantum well. Overall, the analysis enables vertical designs to be developed, for devices with maximized power conversion efficiency at high CW optical power and high temperatures, in a trade-off between absorption in the well and power saturation. The best balance to date is achieved in devices using EDAS designs with {{Γ }}=0.54 % , which deliver efficiencies of 50% at 14 W optical output power at an elevated junction temperature of 105 °C.

Small Molecules-Big Data.

PubMed

Császár, Attila G; Furtenbacher, Tibor; Árendás, Péter

2016-11-17

Quantum mechanics builds large-scale graphs (networks): the vertices are the discrete energy levels the quantum system possesses, and the edges are the (quantum-mechanically allowed) transitions. Parts of the complete quantum mechanical networks can be probed experimentally via high-resolution, energy-resolved spectroscopic techniques. The complete rovibronic line list information for a given molecule can only be obtained through sophisticated quantum-chemical computations. Experiments as well as computations yield what we call spectroscopic networks (SN). First-principles SNs of even small, three to five atomic molecules can be huge, qualifying for the big data description. Besides helping to interpret high-resolution spectra, the network-theoretical view offers several ideas for improving the accuracy and robustness of the increasingly important information systems containing line-by-line spectroscopic data. For example, the smallest number of measurements necessary to perform to obtain the complete list of energy levels is given by the minimum-weight spanning tree of the SN and network clustering studies may call attention to "weakest links" of a spectroscopic database. A present-day application of spectroscopic networks is within the MARVEL (Measured Active Rotational-Vibrational Energy Levels) approach, whereby the transitions information on a measured SN is turned into experimental energy levels via a weighted linear least-squares refinement. MARVEL has been used successfully for 15 molecules and allowed to validate most of the transitions measured and come up with energy levels with well-defined and realistic uncertainties. Accurate knowledge of the energy levels with computed transition intensities allows the realistic prediction of spectra under many different circumstances, e.g., for widely different temperatures. Detailed knowledge of the energy level structure of a molecule coming from a MARVEL analysis is important for a considerable number of modeling efforts in chemistry, physics, and engineering.

An Overview of the Transactional Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Cramer, John G.

1988-02-01

The transactional interpretation of quantum mechanics (TI) is summarized and various points concerning the TI and its relation to the Copenhagen interpretation (CI) are considered. Questions concerning mapping the TI onto the CI, of advanced waves as solutions to proper wave equations, of collapse and the QM formalism, and of the relation of quantum mechanical interpretations to experimental tests and results are discussed.

An overview of the transactional interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

Cramer, J. G.

We summarize the transactional interpretation (TI) of quantum mechanics (QM) and consider various points concerning the TI and its relation to the Copenhagen interpretation (CI). Questions concerning mapping the TI onto the CI, of advanced waves as solutions to proper wave equations, of collapse and the QM formalism, and of the relation of quantum mechanical interpretations to experimental tests and results are discussed.

Quantum work statistics of charged Dirac particles in time-dependent fields

DOE PAGES

Deffner, Sebastian; Saxena, Avadh

2015-09-28

The quantum Jarzynski equality is an important theorem of modern quantum thermodynamics. We show that the Jarzynski equality readily generalizes to relativistic quantum mechanics described by the Dirac equation. After establishing the conceptual framework we solve a pedagogical, yet experimentally relevant, system analytically. As a main result we obtain the exact quantum work distributions for charged particles traveling through a time-dependent vector potential evolving under Schrödinger as well as under Dirac dynamics, and for which the Jarzynski equality is verified. Thus, special emphasis is put on the conceptual and technical subtleties arising from relativistic quantum mechanics.

Physics at the FMQT’08 conference

NASA Astrophysics Data System (ADS)

Špička, V.; Nieuwenhuizen, Th. M.; Keefe, P. D.

2010-01-01

This paper summarizes the recent state of the art of the following topics presented at the FQMT’08 conference: Foundations of quantum physics, Quantum measurement; Quantum noise, decoherence and dephasing; Cold atoms and Bose-Einstein condensation; Physics of quantum computing and information; Nonequilibrium quantum statistical mechanics; Quantum, mesoscopic and partly classical thermodynamics; Mesoscopic, nano-electro-mechanical systems and optomechanical systems; Spins systems and their dynamics, Brownian motion and molecular motors; Physics of biological systems, and Relevant experiments from the nanoscale to the macroscale. To all these subjects an introduction is given and the recent literature is overviewed. The paper contains some 680 references in total.

Philosophical perspectives on quantum chaos: Models and interpretations

NASA Astrophysics Data System (ADS)

Bokulich, Alisa Nicole

2001-09-01

The problem of quantum chaos is a special case of the larger problem of understanding how the classical world emerges from quantum mechanics. While we have learned that chaos is pervasive in classical systems, it appears to be almost entirely absent in quantum systems. The aim of this dissertation is to determine what implications the interpretation of quantum mechanics has for attempts to explain the emergence of classical chaos. There are three interpretations of quantum mechanics that have set out programs for solving the problem of quantum chaos: the standard interpretation, the statistical interpretation, and the deBroglie-Bohm causal interpretation. One of the main conclusions of this dissertation is that an interpretation alone is insufficient for solving the problem of quantum chaos and that the phenomenon of decoherence must be taken into account. Although a completely satisfactory solution of the problem of quantum chaos is still outstanding, I argue that the deBroglie-Bohm interpretation with the help of decoherence outlines the most promising research program to pursue. In addition to making a contribution to the debate in the philosophy of physics concerning the interpretation of quantum mechanics, this dissertation reveals two important methodological lessons for the philosophy of science. First, issues of reductionism and intertheoretic relations cannot be divorced from questions concerning the interpretation of the theories involved. Not only is the exploration of intertheoretic relations a central part of the articulation and interpretation of an individual theory, but the very terms used to discuss intertheoretic relations, such as `state' and `classical limit', are themselves defined by particular interpretations of the theory. The second lesson that emerges is that, when it comes to characterizing the relationship between classical chaos and quantum mechanics, the traditional approaches to intertheoretic relations, namely reductionism and theoretical pluralism, are inadequate. The fruitful ways in which models have been used in quantum chaos research point to the need for a new framework for addressing intertheoretic relations that focuses on models rather than laws.

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) study on Ornithine Cyclodeaminase (OCD): a tale of two iminiums.

PubMed

Ion, Bogdan F; Bushnell, Eric A C; Luna, Phil De; Gauld, James W

2012-10-11

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine's C(α)-H group to the NAD+ cofactor with concomitant formation of a C(α)=NH(2)+ Schiff base with a barrier of 90.6 kJ mol-1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the C(α)=NH(2)+ intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the C(α)-position. This is then followed by cleavage and loss of the α-NH(2) group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline.

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

PubMed Central

Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.

2012-01-01

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934

Teaching Quantum Mechanics through Project-based Learning

NASA Astrophysics Data System (ADS)

Duda, Gintaras; Ward, Kristina

2014-03-01

Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantum mechanics, a junior/senior level course at Creighton University, which was taught using PBL pedagogy with no in-class lectures. Course time was primarily spent on lecture tutorials and projects, which included alpha decay of Uranium, neutrino oscillations, and FTIR spectroscopy of HCl. This talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring exercises, 2. the effect of the PBL curriculum on student attitudes, motivation, and students' epistemologies, and 3. the use of explicit written reflections within a physics course to probe student understanding.

Laser Remote Sensing at NASA

NASA Technical Reports Server (NTRS)

Barnes, Norman P.

2005-01-01

NASA is developing active remote sensors to monitor the health of Planet Earth and for exploration of other planets. Development and deployment of these remote sensors can have a huge economic impact. Lasers for these active remote sensors span the spectral range from the ultraviolet to the mid infrared spectral regions. Development activities range from quantum mechanical modeling and prediction of new laser materials to the design, development, and demonstration be deployed in the field.

A quantum mechanical alternative to the Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids.

PubMed

Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir

2015-11-21

The theory of nuclear spin-lattice relaxation in methyl groups in solids has been a recurring problem in nuclear magnetic resonance (NMR) spectroscopy. The current view is that, except for extreme cases of low torsional barriers where special quantum effects are at stake, the relaxation behaviour of the nuclear spins in methyl groups is controlled by thermally activated classical jumps of the methyl group between its three orientations. The temperature effects on the relaxation rates can be modelled by Arrhenius behaviour of the correlation time of the jump process. The entire variety of relaxation effects in protonated methyl groups have recently been given a consistent quantum mechanical explanation not invoking the jump model regardless of the temperature range. It exploits the damped quantum rotation (DQR) theory originally developed to describe NMR line shape effects for hindered methyl groups. In the DQR model, the incoherent dynamics of the methyl group include two quantum rate (i.e., coherence-damping) processes. For proton relaxation only one of these processes is relevant. In this paper, temperature-dependent proton spin-lattice relaxation data for the methyl groups in polycrystalline methyltriphenyl silane and methyltriphenyl germanium, both deuterated in aromatic positions, are reported and interpreted in terms of the DQR model. A comparison with the conventional approach exploiting the phenomenological Arrhenius equation is made. The present observations provide further indications that incoherent motions of molecular moieties in the condensed phase can retain quantum character over much broader temperature range than is commonly thought.

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

PubMed

Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

2013-02-19

Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of the atom: for an sp(3) carbon atom, we consider the two core 1s electrons and treat that carbon as an atom with three electrons. This results in an LSCF+3 model. Similarly, a nitrogen atom with a lone pair of electrons available for conjugation is treated as an atom with five electrons (LSCF+5). This approach is particularly well suited to splitting peptide bonds and other bonds that include carbon or nitrogen atoms. To embed the induced polarization within the calculation, researchers must use a polarizable force field. However, because the parameters of the usual force fields include an average of the induction effects, researchers typically can obtain satisfactory results without explicitly introducing the polarization. When considering electronic transitions, researchers must take into account the changes in the electronic polarization. One approach is to simulate the electronic cloud of the surroundings by a continuum whose dielectric constant is equal to the square of the refractive index. This Electronic Response of the Surroundings (ERS) methodology allows researchers to model the changes in induced polarization easily. We illustrate this approach by modeling the electronic absorption of tryptophan in human serum albumin (HSA).

CdSe/ZnS Quantum Dots trigger DNA repair and antioxidant enzyme systems in Medicago sativa cells in suspension culture

PubMed Central

2013-01-01

Background Nanoparticles appear to be promising devices for application in the agriculture and food industries, but information regarding the response of plants to contact with nano-devices is scarce. Toxic effects may be imposed depending on the type and concentration of nanoparticle as well as time of exposure. A number of mechanisms may underlie the ability of nanoparticles to cause genotoxicity, besides the activation of ROS scavenging mechanisms. In a previous study, we showed that plant cells accumulate 3-Mercaptopropanoic acid-CdSe/ZnS quantum dots (MPA-CdSe/ZnS QD) in their cytosol and nucleus and increased production of ROS in a dose dependent manner when exposed to QD and that a concentration of 10 nM should be cyto-compatible. Results When Medicago sativa cells were exposed to 10, 50 and 100 nM MPA-CdSe/ZnS QD a correspondent increase in the activity of Superoxide dismutase, Catalase and Glutathione reductase was registered. Different versions of the COMET assay were used to assess the genotoxicity of MPA-CdSe/ZnS QD. The number of DNA single and double strand breaks increased with increasing concentrations of MPA-CdSe/ZnS QD. At the highest concentrations, tested purine bases were more oxidized than the pyrimidine ones. The transcription of the DNA repair enzymes Formamidopyrimidine DNA glycosylase, Tyrosyl-DNA phosphodiesterase I and DNA Topoisomerase I was up-regulated in the presence of increasing concentrations of MPA-CdSe/ZnS QD. Conclusions Concentrations as low as 10 nM MPA-CdSe/ZnS Quantum Dots are cytotoxic and genotoxic to plant cells, although not lethal. This sets a limit for the concentrations to be used when practical applications using nanodevices of this type on plants are being considered. This work describes for the first time the genotoxic effect of Quantum Dots in plant cells and demonstrates that both the DNA repair genes (Tdp1β, Top1β and Fpg) and the ROS scavenging mechanisms are activated when MPA-CdSe/ZnS QD contact M. sativa cells. PMID:24359290

Characterizing and engineering tunable spin functionality inside indium arsenide/gallium arsenide quantum dot molecules

NASA Astrophysics Data System (ADS)

Liu, Weiwen

The continual downsizing of the basic functional units used in the electronics industry has motivated the study of the quantum computation and related topics. To overcome the limitations of classical physics and engineering, some unique quantum mechanical features, especially entanglement and superpositions have begun to be considered as important properties for future bits. Including these quantum mechanical features is attractive because the ability to utilize quantum mechanics can dramatically enhance computational power. Among the various ways of constructing the basic building blocks for quantum computation, we are particularly interested in using spins inside epitaxially grown InAs/GaAs quantum dot molecules as quantum bits (qubits). The ability to design and engineer nanostructures with tailored quantum properties is critical to engineering quantum computers and other novel electro-optical devices and is one of the key challenges for scaling up new ideas for device application. In this thesis, we will focus on how the structure and composition of quantum dot molecules can be used to control spin properties and charge interactions. Tunable spin and charge properties can enable new, more scalable, methods of initializing and manipulating quantum information. In this thesis, we demonstrate one method to enable electric-field tunability of Zeeman splitting for a single electron spin inside a quantum dot molecules by using heterostructure engineering techniques to modify the barrier that separates quantum dots. We describe how these structural changes to the quantum dot molecules also change charge interactions and propose ways to use this effect to enable accurate measurement of coulomb interactions and possibly charge occupancy inside these complicated quantum dot molecules.

Quantum origins of objectivity

NASA Astrophysics Data System (ADS)

Horodecki, R.; Korbicz, J. K.; Horodecki, P.

2015-03-01

In spite of all of its successes, quantum mechanics leaves us with a central problem: How does nature create a bridge from fragile quanta to the objective world of everyday experience? Here we find that a basic structure within quantum mechanics that leads to the perceived objectivity is a so-called spectrum broadcast structure. We uncover this based on minimal assumptions, without referring to any dynamical details or a concrete model. More specifically, working formally within the decoherence theory setting with multiple environments (called quantum Darwinism), we show how a crucial for quantum mechanics notion of nondisturbance due to Bohr [N. Bohr, Phys. Rev. 48, 696 (1935), 10.1103/PhysRev.48.696] and a natural definition of objectivity lead to a canonical structure of a quantum system-environment state, reflecting objective information records about the system stored in the environment.

On the geometrization of quantum mechanics

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

Tavernelli, Ivano, E-mail: ita@zurich.ibm.com

Nonrelativistic quantum mechanics is commonly formulated in terms of wavefunctions (probability amplitudes) obeying the static and the time-dependent Schrödinger equations (SE). Despite the success of this representation of the quantum world a wave–particle duality concept is required to reconcile the theory with observations (experimental measurements). A first solution to this dichotomy was introduced in the de Broglie–Bohm theory according to which a pilot-wave (solution of the SE) is guiding the evolution of particle trajectories. Here, I propose a geometrization of quantum mechanics that describes the time evolution of particles as geodesic lines in a curved space, whose curvature is inducedmore » by the quantum potential. This formulation allows therefore the incorporation of all quantum effects into the geometry of space–time, as it is the case for gravitation in the general relativity.« less

A discussion on the origin of quantum probabilities

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

Holik, Federico, E-mail: olentiev2@gmail.com; Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires; Sáenz, Manuel

We study the origin of quantum probabilities as arising from non-Boolean propositional-operational structures. We apply the method developed by Cox to non distributive lattices and develop an alternative formulation of non-Kolmogorovian probability measures for quantum mechanics. By generalizing the method presented in previous works, we outline a general framework for the deduction of probabilities in general propositional structures represented by lattices (including the non-distributive case). -- Highlights: •Several recent works use a derivation similar to that of R.T. Cox to obtain quantum probabilities. •We apply Cox’s method to the lattice of subspaces of the Hilbert space. •We obtain a derivationmore » of quantum probabilities which includes mixed states. •The method presented in this work is susceptible to generalization. •It includes quantum mechanics and classical mechanics as particular cases.« less

From First Principles: The Application of Quantum Mechanics to Complex Molecules and Solvated Systems

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

Freitag, Mark A.

2001-12-31

The major title of this dissertation, 'From first principles,' is a phase often heard in the study of thermodynamics and quantum mechanics. These words embody a powerful idea in the physical sciences; namely, that it is possible to distill the complexities of nature into a set of simple, well defined mathematical laws from which specific relations can then be derived . In thermodynamics, these fundamental laws are immediately familiar to the physical scientist by their numerical order: the First, Second and Third Laws. However, the subject of the present volume is quantum mechanics-specifically, non-relativistic quantum mechanics, which is appropriate formore » most systems of chemical interest.« less

Tales from the prehistory of Quantum Gravity. Léon Rosenfeld's earliest contributions

NASA Astrophysics Data System (ADS)

Peruzzi, Giulio; Rocci, Alessio

2018-05-01

The main purpose of this paper is to analyse the earliest work of Léon Rosenfeld, one of the pioneers in the search of Quantum Gravity, the supposed theory unifying quantum theory and general relativity. We describe how and why Rosenfeld tried to face this problem in 1927, analysing the role of his mentors: Oskar Klein, Louis de Broglie and Théophile De Donder. Rosenfeld asked himself how quantum mechanics should concretely modify general relativity. In the context of a five-dimensional theory, Rosenfeld tried to construct a unifying framework for the gravitational and electromagnetic interaction and wave mechanics. Using a sort of "general relativistic quantum mechanics" Rosenfeld introduced a wave equation on a curved background. He investigated the metric created by what he called `quantum phenomena', represented by wave functions. Rosenfeld integrated Einstein equations in the weak field limit, with wave functions as source of the gravitational field. The author performed a sort of semi-classical approximation obtaining at the first order the Reissner-Nordström metric. We analyse how Rosenfeld's work is part of the history of Quantum Mechanics, because in his investigation Rosenfeld was guided by Bohr's correspondence principle. Finally we briefly discuss how his contribution is connected with the task of finding out which metric can be generated by a quantum field, a problem that quantum field theory on curved backgrounds will start to address 35 years later.

Tales from the prehistory of Quantum Gravity - Léon Rosenfeld's earliest contributions

NASA Astrophysics Data System (ADS)

Peruzzi, Giulio; Rocci, Alessio

2018-04-01

The main purpose of this paper is to analyse the earliest work of Léon Rosenfeld, one of the pioneers in the search of Quantum Gravity, the supposed theory unifying quantum theory and general relativity. We describe how and why Rosenfeld tried to face this problem in 1927, analysing the role of his mentors: Oskar Klein, Louis de Broglie and Théophile De Donder. Rosenfeld asked himself how quantum mechanics should concretely modify general relativity. In the context of a five-dimensional theory, Rosenfeld tried to construct a unifying framework for the gravitational and electromagnetic interaction and wave mechanics. Using a sort of "general relativistic quantum mechanics" Rosenfeld introduced a wave equation on a curved background. He investigated the metric created by what he called `quantum phenomena', represented by wave functions. Rosenfeld integrated Einstein equations in the weak field limit, with wave functions as source of the gravitational field. The author performed a sort of semi-classical approximation obtaining at the first order the Reissner-Nordström metric. We analyse how Rosenfeld's work is part of the history of Quantum Mechanics, because in his investigation Rosenfeld was guided by Bohr's correspondence principle. Finally we briefly discuss how his contribution is connected with the task of finding out which metric can be generated by a quantum field, a problem that quantum field theory on curved backgrounds will start to address 35 years later.

Stochastic mechanics of reciprocal diffusions

NASA Astrophysics Data System (ADS)

Levy, Bernard C.; Krener, Arthur J.

1996-02-01

The dynamics and kinematics of reciprocal diffusions were examined in a previous paper [J. Math. Phys. 34, 1846 (1993)], where it was shown that reciprocal diffusions admit a chain of conservation laws, which close after the first two laws for two disjoint subclasses of reciprocal diffusions, the Markov and quantum diffusions. For the case of quantum diffusions, the conservation laws are equivalent to Schrödinger's equation. The Markov diffusions were employed by Schrödinger [Sitzungsber. Preuss. Akad. Wiss. Phys. Math Kl. 144 (1931); Ann. Inst. H. Poincaré 2, 269 (1932)], Nelson [Dynamical Theories of Brownian Motion (Princeton University, Princeton, NJ, 1967); Quantum Fluctuations (Princeton University, Princeton, NJ, 1985)], and other researchers to develop stochastic formulations of quantum mechanics, called stochastic mechanics. We propose here an alternative version of stochastic mechanics based on quantum diffusions. A procedure is presented for constructing the quantum diffusion associated to a given wave function. It is shown that quantum diffusions satisfy the uncertainty principle, and have a locality property, whereby given two dynamically uncoupled but statistically correlated particles, the marginal statistics of each particle depend only on the local fields to which the particle is subjected. However, like Wigner's joint probability distribution for the position and momentum of a particle, the finite joint probability densities of quantum diffusions may take negative values.

Quantum enigma cipher as a generalization of the quantum stream cipher

NASA Astrophysics Data System (ADS)

Kato, Kentaro

2016-09-01

Various types of randomizations for the quantum stream cipher by Y00 protocol have been developed so far. In particular, it must be noted that the analysis of immunity against correlation attacks with a new type of randomization by Hirota and Kurosawa prompted a new look at the quantum stream cipher by Y00 protocol (Quant. Inform. Process. 6(2) 2007). From the preceding study on the quantum stream cipher, we recognized that the quantum stream cipher by Y00 protocol would be able to be generalized to a new type of physical cipher that has potential to exceed the Shannon limit by installing additional randomization mechanisms, in accordance with the law of quantum mechanics. We call this new type of physical random cipher the quantum enigma cipher. In this article, we introduce the recent developments for the quantum stream cipher by Y00 protocol and future plans toward the quantum enigma cipher.

Extending Bell's beables to encompass dissipation, decoherence, and the quantum-to-classical transition through quantum trajectories

NASA Astrophysics Data System (ADS)

Lorenzen, F.; de Ponte, M. A.; Moussa, M. H. Y.

2009-09-01

In this paper, employing the Itô stochastic Schrödinger equation, we extend Bell’s beable interpretation of quantum mechanics to encompass dissipation, decoherence, and the quantum-to-classical transition through quantum trajectories. For a particular choice of the source of stochasticity, the one leading to a dissipative Lindblad-type correction to the Hamiltonian dynamics, we find that the diffusive terms in Nelsons stochastic trajectories are naturally incorporated into Bohm’s causal dynamics, yielding a unified Bohm-Nelson theory. In particular, by analyzing the interference between quantum trajectories, we clearly identify the decoherence time, as estimated from the quantum formalism. We also observe the quantum-to-classical transition in the convergence of the infinite ensemble of quantum trajectories to their classical counterparts. Finally, we show that our extended beables circumvent the problems in Bohm’s causal dynamics regarding stationary states in quantum mechanics.

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

QSAR, DFT and molecular modeling studies of peptides from HIV-1 to describe their recognition properties by MHC-I.

PubMed

Andrade-Ochoa, S; García-Machorro, J; Bello, Martiniano; Rodríguez-Valdez, L M; Flores-Sandoval, C A; Correa-Basurto, J

2017-08-03

Human immunodeficiency virus type-1 (HIV-1) has infected more than 40 million people around the world. HIV-1 treatment still has several side effects, and the development of a vaccine, which is another potential option for decreasing human infections, has faced challenges. This work presents a computational study that includes a quantitative structure activity relationship(QSAR) using density functional theory(DFT) for reported peptides to identify the principal quantum mechanics descriptors related to peptide activity. In addition, the molecular recognition properties of these peptides are explored on major histocompatibility complex I (MHC-I) through docking and molecular dynamics (MD) simulations accompanied by the Molecular Mechanics Generalized Born Surface Area (MMGBSA) approach for correlating peptide activity reported elsewhere vs. theoretical peptide affinity. The results show that the carboxylic acid and hydroxyl groups are chemical moieties that have an inverse relationship with biological activity. The number of sulfides, pyrroles and imidazoles from the peptide structure are directly related to biological activity. In addition, the HOMO orbital energy values of the total absolute charge and the Ghose-Crippen molar refractivity of peptides are descriptors directly related to the activity and affinity on MHC-I. Docking and MD simulation studies accompanied by an MMGBSA analysis show that the binding free energy without considering the entropic contribution is energetically favorable for all the complexes. Furthermore, good peptide interaction with the most affinity is evaluated experimentally for three proteins. Overall, this study shows that the combination of quantum mechanics descriptors and molecular modeling studies could help describe the immunogenic properties of peptides from HIV-1.

Investigation of spin-zero bosons in q-deformed relativistic quantum mechanics

NASA Astrophysics Data System (ADS)

Sobhani, H.; Chung, W. S.; Hassanabadi, H.

2018-04-01

In this article, Scattering states of Klein-Gordon equation for three scatter potentials of single and double Dirac delta and a potential well in the q-deformed formalism of relativistic quantum mechanics have been derived. At first, we discussed how q-deformed formalism can be constructed and used. Postulates of this q-deformed quantum mechanics are noted. Then scattering problems for spin-zero bosons are studied.

Mathematical sense-making in quantum mechanics: An initial peek

NASA Astrophysics Data System (ADS)

Dreyfus, Benjamin W.; Elby, Andrew; Gupta, Ayush; Sohr, Erin Ronayne

2017-12-01

Mathematical sense-making—looking for coherence between the structure of the mathematical formalism and causal or functional relations in the world—is a core component of physics expertise. Some physics education research studies have explored what mathematical sense-making looks like at the introductory physics level, while some historians and "science studies" have explored how expert physicists engage in it. What is largely missing, with a few exceptions, is theoretical and empirical work at the intermediate level—upper division physics students—especially when they are learning difficult new mathematical formalism. In this paper, we present analysis of a segment of video-recorded discussion between two students grappling with a quantum mechanics question to illustrate what mathematical sense-making can look like in quantum mechanics. We claim that mathematical sense-making is possible and productive for learning and problem solving in quantum mechanics. Mathematical sense-making in quantum mechanics is continuous in many ways with mathematical sense-making in introductory physics. However, in the context of quantum mechanics, the connections between formalism, intuitive conceptual schema, and the physical world become more compound (nested) and indirect. We illustrate these similarities and differences in part by proposing a new symbolic form, eigenvector eigenvalue, which is composed of multiple primitive symbolic forms.

Quantum chemical investigation on photodegradation mechanisms of sulfamethoxypyridazine with dissolved inorganic matter and hydroxyl radical.

PubMed

Shah, Shaheen; Hao, Ce

2017-07-01

Sulfamethoxypyridazine (SMP) is one of the commonly used sulfonamide antibiotics (SAs). SAs are mainly studied to undergo triplet-sensitized photodegradation in water under natural sunlight with other coexisting aquatic environmental organic pollutants. In this work, SMP was selected as a representative of SAs. We studied the mechanisms of triplet-sensitized photodegradation of SMP and the influence of selected dissolved inorganic matter, i.e., anions (Br - , Cl - , and NO 3 - ) and cations ions (Ca 2+ , Mg 2+ , and Zn 2+ ) on SMP photodegradation mechanism by quantum chemical methods. In addition, the degradation mechanisms of SMP by hydroxyl radical (OH) were also investigated. The creation of SO 2 extrusion product was accessed with two different energy pathways (pathway-1 and pathway-2) by following two steps (step-I and step-II) in the triplet-sensitized photodegradation of SMP. Due to low activation energy, the pathway-1 was considered as the main pathway to obtain SO 2 extrusion product. Step-II of pathway-1 was measured to be the rate-limiting step (RLS) of SMP photodegradation mechanism and the effect of the selected anions and cations was estimated for this step. All selected anions and cations promoted photodegradation of SMP by dropping the activation energy of pathway-1. The estimated low activation energies of different degradation pathways of SMP with OH radical indicate that OH radical is a very powerful oxidizing agent for SMP degradation via attack through benzene derivative and pyridazine derivative ring. Copyright © 2016. Published by Elsevier B.V.

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…

Learning and Retention of Quantum Concepts with Different Teaching Methods

ERIC Educational Resources Information Center

Deslauriers, Louis; Wieman, Carl

2011-01-01

We measured mastery and retention of conceptual understanding of quantum mechanics in a modern physics course. This was studied for two equivalent cohorts of students taught with different pedagogical approaches using the Quantum Mechanics Conceptual Survey. We measured the impact of pedagogical approach both on the original conceptual learning…

Improving Student Understanding of Addition of Angular Momentum in Quantum Mechanics

ERIC Educational Resources Information Center

Zhu, Guangtian; Singh, Chandralekha

2013-01-01

We describe the difficulties advanced undergraduate and graduate students have with concepts related to addition of angular momentum in quantum mechanics. We also describe the development and implementation of a research-based learning tool, Quantum Interactive Learning Tutorial (QuILT), to reduce these difficulties. The preliminary evaluation…

The Path Ahead

NASA Astrophysics Data System (ADS)

Tuszynski, Jack A.; Woolf, Nancy

This chapter provides an introduction to the rest of the book, which has a multidisciplinary approach to the physics of consciousness. We summarize the various contributions and present our own point of view, which is that there are some deficiencies in defining higher-order consciousness in strict terms of classic physics. We favor a proposal that considers some aspects of quantum-mechanical operations among molecules involved with neurotransmission and mechanical transport of synaptic proteins. In our view, the wiring of the brain is not as complex, and certainly not as integrated, as commonly assumed. Instead, the wiring pattern redundantly obeys a few general principles focused on high resolution rather than crossmodal integration. Basing cognitive functions, such as higher-order consciousness, solely on electrophysiological responses in neural networks thus wired may not suffice. On the other hand, coherent quantum computing, executed by tubulins, the protein subunits of microtubules, may exert en masse influences over the transport of many receptor and scaffolding proteins to various activated synapses, thereby accounting for the unity of conscious experience. We discuss the potential problems of quantum computing, such as decoherence, and also present counterarguments, as well as recent empirical results consistent with the notion that quantum computing in the interiors of neurons, in particular, within the interiors of dendrites may indeed be possible.

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.

Double-slit experiment with single wave-driven particles and its relation to quantum mechanics.

PubMed

Andersen, Anders; Madsen, Jacob; Reichelt, Christian; Rosenlund Ahl, Sonja; Lautrup, Benny; Ellegaard, Clive; Levinsen, Mogens T; Bohr, Tomas

2015-07-01

In a thought-provoking paper, Couder and Fort [Phys. Rev. Lett. 97, 154101 (2006)] describe a version of the famous double-slit experiment performed with droplets bouncing on a vertically vibrated fluid surface. In the experiment, an interference pattern in the single-particle statistics is found even though it is possible to determine unambiguously which slit the walking droplet passes. Here we argue, however, that the single-particle statistics in such an experiment will be fundamentally different from the single-particle statistics of quantum mechanics. Quantum mechanical interference takes place between different classical paths with precise amplitude and phase relations. In the double-slit experiment with walking droplets, these relations are lost since one of the paths is singled out by the droplet. To support our conclusions, we have carried out our own double-slit experiment, and our results, in particular the long and variable slit passage times of the droplets, cast strong doubt on the feasibility of the interference claimed by Couder and Fort. To understand theoretically the limitations of wave-driven particle systems as analogs to quantum mechanics, we introduce a Schrödinger equation with a source term originating from a localized particle that generates a wave while being simultaneously guided by it. We show that the ensuing particle-wave dynamics can capture some characteristics of quantum mechanics such as orbital quantization. However, the particle-wave dynamics can not reproduce quantum mechanics in general, and we show that the single-particle statistics for our model in a double-slit experiment with an additional splitter plate differs qualitatively from that of quantum mechanics.

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 electromechanics on silicon nitride nanomembranes

PubMed Central

Fink, J. M.; Kalaee, M.; Pitanti, A.; Norte, R.; Heinzle, L.; Davanço, M.; Srinivasan, K.; Painter, O.

2016-01-01

Radiation pressure has recently been used to effectively couple the quantum motion of mechanical elements to the fields of optical or microwave light. Integration of all three degrees of freedom—mechanical, optical and microwave—would enable a quantum interconnect between microwave and optical quantum systems. We present a platform based on silicon nitride nanomembranes for integrating superconducting microwave circuits with planar acoustic and optical devices such as phononic and photonic crystals. Using planar capacitors with vacuum gaps of 60 nm and spiral inductor coils of micron pitch we realize microwave resonant circuits with large electromechanical coupling to planar acoustic structures of nanoscale dimensions and femtoFarad motional capacitance. Using this enhanced coupling, we demonstrate microwave backaction cooling of the 4.48 MHz mechanical resonance of a nanobeam to an occupancy as low as 0.32. These results indicate the viability of silicon nitride nanomembranes as an all-in-one substrate for quantum electro-opto-mechanical experiments. PMID:27484751

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.

Quantum Mechanics predicts evolutionary biology.

PubMed

Torday, J S

2018-07-01

Nowhere are the shortcomings of conventional descriptive biology more evident than in the literature on Quantum Biology. In the on-going effort to apply Quantum Mechanics to evolutionary biology, merging Quantum Mechanics with the fundamentals of evolution as the First Principles of Physiology-namely negentropy, chemiosmosis and homeostasis-offers an authentic opportunity to understand how and why physics constitutes the basic principles of biology. Negentropy and chemiosmosis confer determinism on the unicell, whereas homeostasis constitutes Free Will because it offers a probabilistic range of physiologic set points. Similarly, on this basis several principles of Quantum Mechanics also apply directly to biology. The Pauli Exclusion Principle is both deterministic and probabilistic, whereas non-localization and the Heisenberg Uncertainty Principle are both probabilistic, providing the long-sought after ontologic and causal continuum from physics to biology and evolution as the holistic integration recognized as consciousness for the first time. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

PubMed

Chou, Chia-Chun; Kouri, Donald J

2013-04-25

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

Physics of Electronic Materials

NASA Astrophysics Data System (ADS)

Rammer, Jørgen

2017-03-01

1. Quantum mechanics; 2. Quantum tunneling; 3. Standard metal model; 4. Standard conductor model; 5. Electric circuit theory; 6. Quantum wells; 7. Particle in a periodic potential; 8. Bloch currents; 9. Crystalline solids; 10. Semiconductor doping; 11. Transistors; 12. Heterostructures; 13. Mesoscopic physics; 14. Arithmetic, logic and machines; Appendix A. Principles of quantum mechanics; Appendix B. Dirac's delta function; Appendix C. Fourier analysis; Appendix D. Classical mechanics; Appendix E. Wave function properties; Appendix F. Transfer matrix properties; Appendix G. Momentum; Appendix H. Confined particles; Appendix I. Spin and quantum statistics; Appendix J. Statistical mechanics; Appendix K. The Fermi-Dirac distribution; Appendix L. Thermal current fluctuations; Appendix M. Gaussian wave packets; Appendix N. Wave packet dynamics; Appendix O. Screening by symmetry method; Appendix P. Commutation and common eigenfunctions; Appendix Q. Interband coupling; Appendix R. Common crystal structures; Appendix S. Effective mass approximation; Appendix T. Integral doubling formula; Bibliography; Index.

Quantum electromechanics on silicon nitride nanomembranes.

PubMed

Fink, J M; Kalaee, M; Pitanti, A; Norte, R; Heinzle, L; Davanço, M; Srinivasan, K; Painter, O

2016-08-03

Radiation pressure has recently been used to effectively couple the quantum motion of mechanical elements to the fields of optical or microwave light. Integration of all three degrees of freedom-mechanical, optical and microwave-would enable a quantum interconnect between microwave and optical quantum systems. We present a platform based on silicon nitride nanomembranes for integrating superconducting microwave circuits with planar acoustic and optical devices such as phononic and photonic crystals. Using planar capacitors with vacuum gaps of 60 nm and spiral inductor coils of micron pitch we realize microwave resonant circuits with large electromechanical coupling to planar acoustic structures of nanoscale dimensions and femtoFarad motional capacitance. Using this enhanced coupling, we demonstrate microwave backaction cooling of the 4.48 MHz mechanical resonance of a nanobeam to an occupancy as low as 0.32. These results indicate the viability of silicon nitride nanomembranes as an all-in-one substrate for quantum electro-opto-mechanical experiments.

Equilibration, thermalisation, and the emergence of statistical mechanics in closed quantum systems

NASA Astrophysics Data System (ADS)

Gogolin, Christian; Eisert, Jens

2016-05-01

We review selected advances in the theoretical understanding of complex quantum many-body systems with regard to emergent notions of quantum statistical mechanics. We cover topics such as equilibration and thermalisation in pure state statistical mechanics, the eigenstate thermalisation hypothesis, the equivalence of ensembles, non-equilibration dynamics following global and local quenches as well as ramps. We also address initial state independence, absence of thermalisation, and many-body localisation. We elucidate the role played by key concepts for these phenomena, such as Lieb-Robinson bounds, entanglement growth, typicality arguments, quantum maximum entropy principles and the generalised Gibbs ensembles, and quantum (non-)integrability. We put emphasis on rigorous approaches and present the most important results in a unified language.

Equilibration, thermalisation, and the emergence of statistical mechanics in closed quantum systems.

PubMed

Gogolin, Christian; Eisert, Jens

2016-05-01

We review selected advances in the theoretical understanding of complex quantum many-body systems with regard to emergent notions of quantum statistical mechanics. We cover topics such as equilibration and thermalisation in pure state statistical mechanics, the eigenstate thermalisation hypothesis, the equivalence of ensembles, non-equilibration dynamics following global and local quenches as well as ramps. We also address initial state independence, absence of thermalisation, and many-body localisation. We elucidate the role played by key concepts for these phenomena, such as Lieb-Robinson bounds, entanglement growth, typicality arguments, quantum maximum entropy principles and the generalised Gibbs ensembles, and quantum (non-)integrability. We put emphasis on rigorous approaches and present the most important results in a unified language.

Testing the development of student conceptual and visualization understanding in quantum mechanics through the undergraduate career

NASA Astrophysics Data System (ADS)

Robinett, Richard

2003-04-01

In order to probe various aspects of student understanding of some of the core ideas of quantum mechanics, and especially how they develop over the undergraduate curriculum, we have developed an assessment instrument designed to test conceptual and visualization understanding in quantum theory. We report data obtained from students ranging from sophomore-level modern physics courses, through junior-senior level quantum theory classes, to first year graduate quantum mechanics courses in what may be the first such study of the development of student understanding in this important core subject of physics through the undergraduate career. We discuss the results and their possible relevance to the standard curriculum as well as to the development of new curricular materials.

Deterministic entanglement of superconducting qubits by parity measurement and feedback.

PubMed

Ristè, D; Dukalski, M; Watson, C A; de Lange, G; Tiggelman, M J; Blanter, Ya M; Lehnert, K W; Schouten, R N; DiCarlo, L

2013-10-17

The stochastic evolution of quantum systems during measurement is arguably the most enigmatic feature of quantum mechanics. Measuring a quantum system typically steers it towards a classical state, destroying the coherence of an initial quantum superposition and the entanglement with other quantum systems. Remarkably, the measurement of a shared property between non-interacting quantum systems can generate entanglement, starting from an uncorrelated state. Of special interest in quantum computing is the parity measurement, which projects the state of multiple qubits (quantum bits) to a state with an even or odd number of excited qubits. A parity meter must discern the two qubit-excitation parities with high fidelity while preserving coherence between same-parity states. Despite numerous proposals for atomic, semiconducting and superconducting qubits, realizing a parity meter that creates entanglement for both even and odd measurement results has remained an outstanding challenge. Here we perform a time-resolved, continuous parity measurement of two superconducting qubits using the cavity in a three-dimensional circuit quantum electrodynamics architecture and phase-sensitive parametric amplification. Using postselection, we produce entanglement by parity measurement reaching 88 per cent fidelity to the closest Bell state. Incorporating the parity meter in a feedback-control loop, we transform the entanglement generation from probabilistic to fully deterministic, achieving 66 per cent fidelity to a target Bell state on demand. These realizations of a parity meter and a feedback-enabled deterministic measurement protocol provide key ingredients for active quantum error correction in the solid state.

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

PubMed

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

2017-07-21

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

Efficient experimental design of high-fidelity three-qubit quantum gates via genetic programming

NASA Astrophysics Data System (ADS)

Devra, Amit; Prabhu, Prithviraj; Singh, Harpreet; Arvind; Dorai, Kavita

2018-03-01

We have designed efficient quantum circuits for the three-qubit Toffoli (controlled-controlled-NOT) and the Fredkin (controlled-SWAP) gate, optimized via genetic programming methods. The gates thus obtained were experimentally implemented on a three-qubit NMR quantum information processor, with a high fidelity. Toffoli and Fredkin gates in conjunction with the single-qubit Hadamard gates form a universal gate set for quantum computing and are an essential component of several quantum algorithms. Genetic algorithms are stochastic search algorithms based on the logic of natural selection and biological genetics and have been widely used for quantum information processing applications. We devised a new selection mechanism within the genetic algorithm framework to select individuals from a population. We call this mechanism the "Luck-Choose" mechanism and were able to achieve faster convergence to a solution using this mechanism, as compared to existing selection mechanisms. The optimization was performed under the constraint that the experimentally implemented pulses are of short duration and can be implemented with high fidelity. We demonstrate the advantage of our pulse sequences by comparing our results with existing experimental schemes and other numerical optimization methods.

A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.

PubMed

Lv, Jing; Zhang, Jingxue; Wang, Dunyou

2016-02-17

We employed a multi-level quantum mechanics and molecular mechanics approach to study the reaction NH2Cl + OH(-) in aqueous solution. The multi-level quantum method (including the DFT method with both the B3LYP and M06-2X exchange-correlation functionals and the CCSD(T) method, and both methods with the aug-cc-pVDZ basis set) was used to treat the quantum reaction region in different stages of the calculation in order to obtain an accurate potential of mean force. The obtained free energy activation barriers at the DFT/MM level of theory yielded a big difference of 21.8 kcal mol(-1) with the B3LYP functional and 27.4 kcal mol(-1) with the M06-2X functional respectively. Nonetheless, the barrier heights become very close when shifted from DFT to CCSD(T): 22.4 kcal mol(-1) and 22.9 kcal mol(-1) at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM levels of theory, respectively. The free reaction energy obtained using CCSD(T)(M06-2X)/MM shows an excellent agreement with the one calculated using the available gas-phase data. Aqueous solution plays a significant role in shaping the reaction profile. In total, the water solution contributes 13.3 kcal mol(-1) and 14.6 kcal mol(-1) to the free energy barrier heights at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM respectively. The title reaction at nitrogen is a faster reaction than the corresponding reaction at carbon, CH3Cl + OH(-).

A note on the roles of quantum and mechanical models in social biophysics.

PubMed

Takahashi, Taiki; Kim, Song-Ju; Naruse, Makoto

2017-11-01

Recent advances in the applications of quantum models into various disciplines such as cognitive science, social sciences, economics, and biology witnessed enormous achievements and possible future progress. In this paper, we propose one of the most promising directions in the applications of quantum models: the combination of quantum and mechanical models in social biophysics. The possible resulting discipline may be called as experimental quantum social biophysics and could foster our understandings of the relationships between the society and individuals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Comment on "Peres experiment using photons: No test for hypercomplex (quaternionic) quantum theories"

NASA Astrophysics Data System (ADS)

Procopio, Lorenzo M.; Rozema, Lee A.; Dakić, Borivoje; Walther, Philip

2017-09-01

In his recent article [Phys. Rev. A 95, 060101(R) (2017), 10.1103/PhysRevA.95.060101], Adler questions the usefulness of the bound found in our experimental search for genuine effects of hypercomplex quantum mechanics [Nat. Commun. 8, 15044 (2017), 10.1038/ncomms15044]. Our experiment was performed using a black-box (instrumentalist) approach to generalized probabilistic theories; therefore, it does not assume a priori any particular underlying mechanism. From that point of view our experimental results do indeed place meaningful bounds on the possible effects of "postquantum theories," including quaternionic quantum mechanics. In his article, Adler compares our experiment to nonrelativistic and Möller formal scattering theories within quaternionic quantum mechanics. With a particular set of assumptions, he finds that quaternionic effects would likely not manifest themselves in general. Although these assumptions are justified in the nonrelativistic case, a proper calculation for relativistic particles is still missing. Here, we provide a concrete relativistic example of Klein-Gordon scattering wherein the quaternionic effects persist. We note that when the Klein-Gordon equation is formulated using a Hamiltonian formalism it displays a so-called "indefinite metric," a characteristic feature of relativistic quantum wave equations. In Adler's example this is directly forbidden by his assumptions, and therefore our present example is not in contradiction to his work. In complex quantum mechanics this problem of an indefinite metric is solved in a second quantization. Unfortunately, there is no known algorithm for canonical field quantization in quaternionic quantum mechanics.

Interpreting Quantum Logic as a Pragmatic Structure

NASA Astrophysics Data System (ADS)

Garola, Claudio

2017-12-01

Many scholars maintain that the language of quantum mechanics introduces a quantum notion of truth which is formalized by (standard, sharp) quantum logic and is incompatible with the classical (Tarskian) notion of truth. We show that quantum logic can be identified (up to an equivalence relation) with a fragment of a pragmatic language LGP of assertive formulas, that are justified or unjustified rather than trueor false. Quantum logic can then be interpreted as an algebraic structure that formalizes properties of the notion of empirical justification according to quantum mechanics rather than properties of a quantum notion of truth. This conclusion agrees with a general integrationist perspective that interprets nonstandard logics as theories of metalinguistic notions different from truth, thus avoiding incompatibility with classical notions and preserving the globality of logic.

Energy spectra of quantum rings.

PubMed

Fuhrer, A; Lüscher, S; Ihn, T; Heinzel, T; Ensslin, K; Wegscheider, W; Bichler, M

2001-10-25

Quantum mechanical experiments in ring geometries have long fascinated physicists. Open rings connected to leads, for example, allow the observation of the Aharonov-Bohm effect, one of the best examples of quantum mechanical phase coherence. The phase coherence of electrons travelling through a quantum dot embedded in one arm of an open ring has also been demonstrated. The energy spectra of closed rings have only recently been studied by optical spectroscopy. The prediction that they allow persistent current has been explored in various experiments. Here we report magnetotransport experiments on closed rings in the Coulomb blockade regime. Our experiments show that a microscopic understanding of energy levels, so far limited to few-electron quantum dots, can be extended to a many-electron system. A semiclassical interpretation of our results indicates that electron motion in the rings is governed by regular rather than chaotic motion, an unexplored regime in many-electron quantum dots. This opens a way to experiments where even more complex structures can be investigated at a quantum mechanical level.

A cellular automaton for the signed particle formulation of quantum mechanics

NASA Astrophysics Data System (ADS)

Sellier, J. M.; Kapanova, K. G.; Dimov, I.

2017-02-01

Recently, a new formulation of quantum mechanics, based on the concept of signed particles, has been suggested. In this paper, we introduce a cellular automaton which mimics the dynamics of quantum objects in the phase-space in a time-dependent fashion. This is twofold: it provides a simplified and accessible language to non-physicists who wants to simulate quantum mechanical systems, at the same time it enables a different way to explore the laws of Physics. Moreover, it opens the way towards hybrid simulations of quantum systems by combining full quantum models with cellular automata when the former fail. In order to show the validity of the suggested cellular automaton and its combination with the signed particle formalism, several numerical experiments are performed, showing very promising results. Being this article a preliminary study on quantum simulations in phase-space by means of cellular automata, some conclusions are drawn about the encouraging results obtained so far and the possible future developments.

The Misapplication of Probability Theory in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Racicot, Ronald

2014-03-01

This article is a revision of two papers submitted to the APS in the past two and a half years. In these papers, arguments and proofs are summarized for the following: (1) The wrong conclusion by EPR that Quantum Mechanics is incomplete, perhaps requiring the addition of ``hidden variables'' for completion. Theorems that assume such ``hidden variables,'' such as Bell's theorem, are also wrong. (2) Quantum entanglement is not a realizable physical phenomenon and is based entirely on assuming a probability superposition model for quantum spin. Such a model directly violates conservation of angular momentum. (3) Simultaneous multiple-paths followed by a quantum particle traveling through space also cannot possibly exist. Besides violating Noether's theorem, the multiple-paths theory is based solely on probability calculations. Probability calculations by themselves cannot possibly represent simultaneous physically real events. None of the reviews of the submitted papers actually refuted the arguments and evidence that was presented. These analyses should therefore be carefully evaluated since the conclusions reached have such important impact in quantum mechanics and quantum information theory.

Biophysical and Biochemical Mechanisms in Synaptic Transmitter Release.

DTIC Science & Technology

1992-01-31

vesicle is normally released per active zone Sci USA 83. 3032 (1986) pared (15, 19, 20). In fact, in squid, the quantum 8 0 Shimomura 8 Musicki. V Kisni...8217, AND R. LLINAS• *Instituto de Biologia Celular Facultad de Medicina. Universidad de Buenos Aires. Paraguay 2155. Buenos Aires 1121. Argentina: and

Statistical mechanics based on fractional classical and quantum mechanics

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

Korichi, Z.; Meftah, M. T., E-mail: mewalid@yahoo.com

2014-03-15

The purpose of this work is to study some problems in statistical mechanics based on the fractional classical and quantum mechanics. At first stage we have presented the thermodynamical properties of the classical ideal gas and the system of N classical oscillators. In both cases, the Hamiltonian contains fractional exponents of the phase space (position and momentum). At the second stage, in the context of the fractional quantum mechanics, we have calculated the thermodynamical properties for the black body radiation, studied the Bose-Einstein statistics with the related problem of the condensation and the Fermi-Dirac statistics.

Quantum probability ranking principle for ligand-based virtual screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum probability ranking principle for ligand-based virtual screening

NASA Astrophysics Data System (ADS)

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.

PubMed

Capoferri, Luigi; Lodola, Alessio; Rivara, Silvia; Mor, Marco

2015-03-23

Irreversible epidermal growth factor receptor (EGFR) inhibitors can circumvent resistance to first-generation ATP-competitive inhibitors in the treatment of nonsmall-cell lung cancer. They covalently bind a noncatalytic cysteine (Cys797) at the surface of EGFR active site by an acrylamide warhead. Herein, we used a hybrid quantum mechanics/molecular mechanics (QM/MM) potential in combination with umbrella sampling in the path-collective variable space to investigate the mechanism of alkylation of Cys797 by the prototypical covalent inhibitor N-(4-anilinoquinazolin-6-yl) acrylamide. Calculations show that Cys797 reacts with the acrylamide group of the inhibitor through a direct addition mechanism, with Asp800 acting as a general base/general acid in distinct steps of the reaction. The obtained reaction free energy is negative (ΔA = -12 kcal/mol) consistent with the spontaneous and irreversible alkylation of Cys797 by N-(4-anilinoquinazolin-6-yl) acrylamide. Our calculations identify desolvation of Cys797 thiolate anion as a key step of the alkylation process, indicating that changes in the intrinsic reactivity of the acrylamide would have only a minor impact on the inhibitor potency.

Decoherence in quantum mechanics and quantum cosmology

NASA Technical Reports Server (NTRS)

Hartle, James B.

1992-01-01

A sketch of the quantum mechanics for closed systems adequate for cosmology is presented. This framework is an extension and clarification of that of Everett and builds on several aspects of the post-Everett development. It especially builds on the work of Zeh, Zurek, Joos and Zeh, and others on the interactions of quantum systems with the larger universe and on the ideas of Griffiths, Omnes, and others on the requirements for consistent probabilities of histories.

Quantum plasmonics: optical properties of a nanomatryushka.

PubMed

Kulkarni, Vikram; Prodan, Emil; Nordlander, Peter

2013-01-01

Quantum mechanical effects can significantly reduce the plasmon-induced field enhancements around nanoparticles. Here we present a quantum mechanical investigation of the plasmon resonances in a nanomatryushka, which is a concentric core-shell nanoparticle consisting of a solid metallic core encapsulated in a thin metallic shell. We compute the optical response using the time-dependent density functional theory and compare the results with predictions based on the classical electromagnetic theory. We find strong quantum mechanical effects for core-shell spacings below 5 Å, a regime where both the absorption cross section and the local field enhancements differ significantly from the classical predictions. We also show that the workfunction of the metal is a crucial parameter determining the onset and magnitude of quantum effects. For metals with lower workfunctions such as aluminum, the quantum effects are found to be significantly more pronounced than for a noble metal such as gold.

A Generalized Quantum Theory

NASA Astrophysics Data System (ADS)

Niestegge, Gerd

2014-09-01

In quantum mechanics, the selfadjoint Hilbert space operators play a triple role as observables, generators of the dynamical groups and statistical operators defining the mixed states. One might expect that this is typical of Hilbert space quantum mechanics, but it is not. The same triple role occurs for the elements of a certain ordered Banach space in a much more general theory based upon quantum logics and a conditional probability calculus (which is a quantum logical model of the Lueders-von Neumann measurement process). It is shown how positive groups, automorphism groups, Lie algebras and statistical operators emerge from one major postulate - the non-existence of third-order interference (third-order interference and its impossibility in quantum mechanics were discovered by R. Sorkin in 1994). This again underlines the power of the combination of the conditional probability calculus with the postulate that there is no third-order interference. In two earlier papers, its impact on contextuality and nonlocality had already been revealed.

Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

NASA Astrophysics Data System (ADS)

Bley, Gonzalo A.; Thomas, Lawrence E.

2017-01-01

We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

Quantum crystallography: A perspective.

PubMed

Massa, Lou; Matta, Chérif F

2018-06-30

Extraction of the complete quantum mechanics from X-ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective for that possibility. It is desirable to have a method for the conversion of X-ray diffraction data into an electron density that reflects the antisymmetry of an N-electron wave function. A formalism for this was developed early on for the determination of a constrained idempotent one-body density matrix. The formalism ensures pure-state N-representability in the single determinant sense. Applications to crystals show that quantum mechanical density matrices of large molecules can be extracted from X-ray scattering data by implementing a fragmentation method termed the kernel energy method (KEM). It is shown how KEM can be used within the context of quantum crystallography to derive quantum mechanical properties of biological molecules (with low data-to-parameters ratio). © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Evidence of quantum correlations in the H/D-transfer dynamics in the hydrogen bonds in partially deuterated benzoic acid crystals

NASA Astrophysics Data System (ADS)

Takeda, Sadamu; Tsuzumitani, Akihiko; Chatzidimitriou-Dreismann, C. A.

1992-10-01

A precise investigation of spin—lattice relaxation rates for protons and deuterons of partially deuterated benzoic acid crystals showed a remarkable quenching of the transfer rate of an HD pair in hydrogen-bonded dimeric units of carboxyl groups with increasing concentration of D in the surrounding hydrogen bonds. A similar effect was also observed for partially deuterated crystals of acetylenedicarboxylic acid. This finding supports recent theoretical predictions of thermally activated protonic quantum correlation in condensed matter and proposes a new mechanism for the proton transfer in hydrogen bonds in condensed matter.

Quantum design of photosynthesis for bio-inspired solar-energy conversion.

PubMed

Romero, Elisabet; Novoderezhkin, Vladimir I; van Grondelle, Rienk

2017-03-15

Photosynthesis is the natural process that converts solar photons into energy-rich products that are needed to drive the biochemistry of life. Two ultrafast processes form the basis of photosynthesis: excitation energy transfer and charge separation. Under optimal conditions, every photon that is absorbed is used by the photosynthetic organism. Fundamental quantum mechanics phenomena, including delocalization, underlie the speed, efficiency and directionality of the charge-separation process. At least four design principles are active in natural photosynthesis, and these can be applied practically to stimulate the development of bio-inspired, human-made energy conversion systems.

Entropic uncertainty and measurement reversibility

NASA Astrophysics Data System (ADS)

Berta, Mario; Wehner, Stephanie; Wilde, Mark M.

2016-07-01

The entropic uncertainty relation with quantum side information (EUR-QSI) from (Berta et al 2010 Nat. Phys. 6 659) is a unifying principle relating two distinctive features of quantum mechanics: quantum uncertainty due to measurement incompatibility, and entanglement. In these relations, quantum uncertainty takes the form of preparation uncertainty where one of two incompatible measurements is applied. In particular, the ‘uncertainty witness’ lower bound in the EUR-QSI is not a function of a post-measurement state. An insightful proof of the EUR-QSI from (Coles et al 2012 Phys. Rev. Lett. 108 210405) makes use of a fundamental mathematical consequence of the postulates of quantum mechanics known as the non-increase of quantum relative entropy under quantum channels. Here, we exploit this perspective to establish a tightening of the EUR-QSI which adds a new state-dependent term in the lower bound, related to how well one can reverse the action of a quantum measurement. As such, this new term is a direct function of the post-measurement state and can be thought of as quantifying how much disturbance a given measurement causes. Our result thus quantitatively unifies this feature of quantum mechanics with the others mentioned above. We have experimentally tested our theoretical predictions on the IBM quantum experience and find reasonable agreement between our predictions and experimental outcomes.

Quantum Computer Games: Quantum Minesweeper

ERIC Educational Resources Information Center

Gordon, Michal; Gordon, Goren

2010-01-01

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

Generalization of the Activated Complex Theory of Reaction Rates. I. Quantum Mechanical Treatment

DOE R&D Accomplishments Database

Marcus, R. A.

1964-01-01

In its usual form activated complex theory assumes a quasi-equilibrium between reactants and activated complex, a separable reaction coordinate, a Cartesian reaction coordinate, and an absence of interaction of rotation with internal motion in the complex. In the present paper a rate expression is derived without introducing the Cartesian assumption. The expression bears a formal resemblance to the usual one and reduces to it when the added assumptions of the latter are introduced.

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Grassmann matrix quantum mechanics

DOE PAGES

Anninos, Dionysios; Denef, Frederik; Monten, Ruben

2016-04-21

We explore quantum mechanical theories whose fundamental degrees of freedom are rectangular matrices with Grassmann valued matrix elements. We study particular models where the low energy sector can be described in terms of a bosonic Hermitian matrix quantum mechanics. We describe the classical curved phase space that emerges in the low energy sector. The phase space lives on a compact Kähler manifold parameterized by a complex matrix, of the type discovered some time ago by Berezin. The emergence of a semiclassical bosonic matrix quantum mechanics at low energies requires that the original Grassmann matrices be in the long rectangular limit.more » In conclusion, we discuss possible holographic interpretations of such matrix models which, by construction, are endowed with a finite dimensional Hilbert space.« less

Quantum acoustics with superconducting qubits

NASA Astrophysics Data System (ADS)

Chu, Yiwen; Kharel, Prashanta; Renninger, William H.; Burkhart, Luke D.; Frunzio, Luigi; Rakich, Peter T.; Schoelkopf, Robert J.

2017-10-01

Mechanical objects have important practical applications in the fields of quantum information and metrology as quantum memories or transducers for measuring and connecting different types of quantum systems. The field of electromechanics is in pursuit of a robust and highly coherent device that couples motion to nonlinear quantum objects such as superconducting qubits. Here, we experimentally demonstrate a high-frequency bulk acoustic wave resonator that is strongly coupled to a superconducting qubit using piezoelectric transduction with a cooperativity of 260. We measure qubit and mechanical coherence times on the order of 10 microseconds. Our device requires only simple fabrication methods and provides controllable access to a multitude of phonon modes. We demonstrate quantum control and measurement on gigahertz phonons at the single-quantum level.

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.

Unraveling the Mechanism of the Photodeprotection Reaction of 8-Bromo- and 8-Chloro-7-hydroxyquinoline Caged Acetates

PubMed Central

Ma, Jiani; Rea, Adam C; An, Huiying; Ma, Chensheng; Guan, Xiangguo; Li, Ming-De; Su, Tao; Yeung, Chi Shun; Harris, Kyle T; Zhu, Yue; Nganga, Jameil L; Fedoryak, Olesya D; Dore, Timothy M; Phillips, David Lee

2012-01-01

Abstract Photoremovable protecting groups (PPGs) when conjugated to biological effectors forming “caged compounds” are a powerful means to regulate the action of physiologically active messengers in vivo through 1-photon excitation (1PE) and 2-photon excitation (2PE). Understanding the photodeprotection mechanism is important for their physiological use. We compared the quantum efficiencies and product outcomes in different solvent and pH conditions for the photolysis reactions of (8-chloro-7-hydroxyquinolin-2-yl)methyl acetate (CHQ-OAc) and (8-bromo-7-hydroxyquinolin-2-yl)methyl acetate (BHQ-OAc), representatives of the quinoline class of phototriggers for biological use, and conducted nanosecond time-resolved spectroscopic studies using transient emission (ns-EM), transient absorption (ns-TA), transient resonance Raman (ns-TR2), and time-resolved resonance Raman (ns-TR3) spectroscopies. The results indicate differences in the photochemical mechanisms and product outcomes, and reveal that the triplet excited state is most likely on the pathway to the product and that dehalogenation competes with release of acetate from BHQ-OAc, but not CHQ-OAc. A high fluorescence quantum yield and a more efficient excited-state proton transfer (ESPT) in CHQ-OAc compared to BHQ-OAc explain the lower quantum efficiency of CHQ-OAc relative to BHQ-OAc. PMID:22511356

Photonic emitters and circuits based on colloidal quantum dot composites

NASA Astrophysics Data System (ADS)

Menon, Vinod M.; Husaini, Saima; Valappil, Nikesh; Luberto, Matthew

2009-02-01

We discuss our work on light emitters and photonic circuits realized using colloidal quantum dot composites. Specifically we will report our recent work on flexible microcavity laser, microdisk emitters and integrated active - passive waveguides. The entire microcavity laser structure was realized using spin coating and consisted of an all-polymer distributed Bragg reflector with a poly-vinyl carbazole cavity layer embedded with InGaP/ZnS colloidal quantum dots. These microcavities can be peeled off the substrate yielding a flexible structure that can conform to any shape and whose emission spectra can be mechanically tuned. The microdisk emitters and the integrated waveguide structures were realized using soft lithography and photo-lithography, respectively and were fabricated using a composite consisting of quantum dots embedded in SU8 matrix. Finally, we will discuss the effect of the host matrix on the optical properties of the quantum dots using results of steady-state and time-resolved luminescence measurements. In addition to their specific functionalities, these novel device demonstrations and their development present a low cost alternative to the traditional photonic device fabrication techniques.

Musical Example to Visualize Abstract Quantum Mechanical Ideas

ERIC Educational Resources Information Center

Eagle, Forrest W.; Seaney, Kyser D.; Grubb, Michael P.

2017-01-01

Quantum mechanics is a notoriously difficult subject to learn, due to a lack of real-world analogies that might help provide an intuitive grasp of the underlying ideas. Discrete energy levels and absorption and emission wavelengths in atoms are sometimes described as uniquely quantum phenomena, but are actually general to spatially confined waves…

Infinite-mode squeezed coherent states and non-equilibrium statistical mechanics (phase-space-picture approach)

NASA Technical Reports Server (NTRS)

Yeh, Leehwa

1993-01-01

The phase-space-picture approach to quantum non-equilibrium statistical mechanics via the characteristic function of infinite-mode squeezed coherent states is introduced. We use quantum Brownian motion as an example to show how this approach provides an interesting geometrical interpretation of quantum non-equilibrium phenomena.

New Potentials for Old: The Darboux Transformation in Quantum Mechanics

ERIC Educational Resources Information Center

Williams, Brian Wesley; Celius, Tevye C.

2008-01-01

The Darboux transformation in quantum mechanics is reviewed at a basic level. Examples of how this transformation leads to exactly solvable potentials related to the "particle in a box" and the harmonic oscillator are shown in detail. The connection between the Darboux transformation and some modern operator based approaches to quantum mechanics…

Investigating and Improving Student Understanding of Quantum Mechanics in the Context of Single Photon Interference

ERIC Educational Resources Information Center

Marshman, Emily; Singh, Chandralekha

2017-01-01

Single photon experiments involving a Mach-Zehnder interferometer can illustrate the fundamental principles of quantum mechanics, e.g., the wave-particle duality of a single photon, single photon interference, and the probabilistic nature of quantum measurement involving single photons. These experiments explicitly make the connection between the…

Book Review:

NASA Astrophysics Data System (ADS)

Giannetto, E.

2005-08-01

This book is a sort of tribute to Rob Clifton (1964 2002), Associate Professor of Philosophy and Associate Director of the Center for Philosophy of Science at the University of Pittsburgh, philosopher of physics and editor of the journal Studies in the History and Philosophy of Modern Physics, who tragically died of cancer. It contains fourteen papers by Clifton, for the most part written in collaboration with other authors (Jeffrey Bub (2), Sheldon Goldstein, Michael Dickson, Hans Halvorson (6), Adrian Kent (2)), published between 1995 and 2002. The choice of papers made by the editors is very impressive. They concern the foundations of quantum mechanics and quantum field theory. Among the issues discussed are the modal interpretations of quantum mechanics, the problems of hidden variables theories, non-locality, Bell's inequality, the Einstein Podolsky Rosen paradox, Lorentz invariance, de-coherence, non-contextuality, complementarity, entanglement and quantum information. A consequence of such investigations is that non-separability is a more complex issue than violation of Bell's inequality. Apart from the perspective one can follow—whether one agrees or not with Clifton—these papers are effective contributions to an understanding of the problems involved in the foundations of quantum mechanics. The most interesting parts, in my opinion, are related to the extension of the discussion of foundational problems to quantum field theory: on the algebraic approach, and on the twin concepts of particle and vacuum. Non-locality appears to be `worse' in relativistic quantum field theory than in non-relativistic quantum mechanics. All the papers deal with relevant epistemological and even historical aspects of quantum mechanics interpretations, but all the issues are discussed from a technical, logical and mathematical approach. A complete bibliography of Clifton's papers is given at the end of the volume.

What is Quantum Mechanics? A Minimal Formulation

NASA Astrophysics Data System (ADS)

Friedberg, R.; Hohenberg, P. C.

2018-03-01

This paper presents a minimal formulation of nonrelativistic quantum mechanics, by which is meant a formulation which describes the theory in a succinct, self-contained, clear, unambiguous and of course correct manner. The bulk of the presentation is the so-called "microscopic theory", applicable to any closed system S of arbitrary size N, using concepts referring to S alone, without resort to external apparatus or external agents. An example of a similar minimal microscopic theory is the standard formulation of classical mechanics, which serves as the template for a minimal quantum theory. The only substantive assumption required is the replacement of the classical Euclidean phase space by Hilbert space in the quantum case, with the attendant all-important phenomenon of quantum incompatibility. Two fundamental theorems of Hilbert space, the Kochen-Specker-Bell theorem and Gleason's theorem, then lead inevitably to the well-known Born probability rule. For both classical and quantum mechanics, questions of physical implementation and experimental verification of the predictions of the theories are the domain of the macroscopic theory, which is argued to be a special case or application of the more general microscopic theory.

Confinement control mechanism for two-electron Hulthen quantum dots in plasmas

NASA Astrophysics Data System (ADS)

Bahar, M. K.; Soylu, A.

2018-05-01

In this study, for the first time, the energies of two-electron Hulthen quantum dots (TEHQdots) embedded in Debye and quantum plasmas modeled by the more general exponential cosine screened Coulomb (MGECSC) potential under the combined influence of electric and magnetic fields are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. To do this, the four different forms of the MGECSC potential, which set through the different cases of the potential parameters, are taken into consideration. We propose that plasma environments form considerable quantum mechanical effects for quantum dots and other atomic systems and that plasmas are important experimental arguments. In this study, by considering the quantum dot parameters, the external field parameters, and the plasma screening parameters, a control mechanism of the confinement on energies of TEHQdots and the frequency of the radiation emitted by TEHQdots as a result of any excitation is discussed. In this mechanism, the behaviors, similarities, the functionalities of the control parameters, and the influences of plasmas on these quantities are explored.

Molecular Quantum Similarity, Chemical Reactivity and Database Screening of 3D Pharmacophores of the Protein Kinases A, B and G from Mycobacterium tuberculosis.

PubMed

Morales-Bayuelo, Alejandro

2017-06-21

Mycobacterium tuberculosis remains one of the world's most devastating pathogens. For this reason, we developed a study involving 3D pharmacophore searching, selectivity analysis and database screening for a series of anti-tuberculosis compounds, associated with the protein kinases A, B, and G. This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these compounds, with anti-tuberculosis activity. Using the Molecular Quantum Similarity field and reactivity descriptors supported in the Density Functional Theory, it was possible to measure the quantification of the steric and electrostatic effects through the Overlap and Coulomb quantitative convergence (alpha and beta) scales. In addition, an analysis of reactivity indices using global and local descriptors was developed, identifying the binding sites and selectivity on these anti-tuberculosis compounds in the active sites. Finally, the reported pharmacophores to PKn A, B and G, were used to carry out database screening, using a database with anti-tuberculosis drugs from the Kelly Chibale research group (http://www.kellychibaleresearch.uct.ac.za/), to find the compounds with affinity for the specific protein targets associated with PKn A, B and G. In this regard, this hybrid methodology (Molecular Mechanic/Quantum Chemistry) shows new insights into drug design that may be useful in the tuberculosis treatment today.

Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.

PubMed

Minakata, Daisuke; Crittenden, John

2011-04-15

The hydroxyl radical (HO(•)) is a strong oxidant that reacts with electron-rich sites on organic compounds and initiates complex radical chain reactions in aqueous phase advanced oxidation processes (AOPs). Computer based kinetic modeling requires a reaction pathway generator and predictions of associated reaction rate constants. Previously, we reported a reaction pathway generator that can enumerate the most important elementary reactions for aliphatic compounds. For the reaction rate constant predictor, we develop linear free energy relationships (LFERs) between aqueous phase literature-reported HO(•) reaction rate constants and theoretically calculated free energies of activation for H-atom abstraction from a C-H bond and HO(•) addition to alkenes. The theoretical method uses ab initio quantum mechanical calculations, Gaussian 1-3, for gas phase reactions and a solvation method, COSMO-RS theory, to estimate the impact of water. Theoretically calculated free energies of activation are found to be within approximately ±3 kcal/mol of experimental values. Considering errors that arise from quantum mechanical calculations and experiments, this should be within the acceptable errors. The established LFERs are used to predict the HO(•) reaction rate constants within a factor of 5 from the experimental values. This approach may be applied to other reaction mechanisms to establish a library of rate constant predictions for kinetic modeling of AOPs.

The mechanism for water exchange in [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-), as studied by quantum chemical methods.

PubMed

Vallet, V; Wahlgren, U; Schimmelpfennig, B; Szabó, Z; Grenthe, I

2001-12-05

The mechanisms for the exchange of water between [UO(2)(H(2)O)(5)](2+), [UO(2)(oxalate)(2)(H(2)O)](2)(-)(,) and water solvent along dissociative (D), associative (A) and interchange (I) pathways have been investigated with quantum chemical methods. The choice of exchange mechanism is based on the computed activation energy and the geometry of the identified transition states and intermediates. These quantities were calculated both in the gas phase and with a polarizable continuum model for the solvent. There is a significant and predictable difference between the activation energy of the gas phase and solvent models: the energy barrier for the D-mechanism increases in the solvent as compared to the gas phase, while it decreases for the A- and I-mechanisms. The calculated activation energy, Delta U(++), for the water exchange in [UO(2)(H(2)O)(5)](2+) is 74, 19, and 21 kJ/mol, respectively, for the D-, A-, and I-mechanisms in the solvent, as compared to the experimental value Delta H(++) = 26 +/- 1 kJ/mol. This indicates that the D-mechanism for this system can be ruled out. The energy barrier between the intermediates and the transition states is small, indicating a lifetime for the intermediate approximately 10(-10) s, making it very difficult to distinguish between the A- and I-mechanisms experimentally. There is no direct experimental information on the rate and mechanism of water exchange in [UO(2)(oxalate)(2)(H(2)O)](2-) containing two bidentate oxalate ions. The activation energy and the geometry of transition states and intermediates along the D-, A-, and I-pathways were calculated both in the gas phase and in a water solvent model, using a single-point MP2 calculation with the gas phase geometry. The activation energy, Delta U(++), in the solvent for the D-, A-, and I-mechanisms is 56, 12, and 53 kJ/mol, respectively. This indicates that the water exchange follows an associative reaction mechanism. The geometry of the A- and I-transition states for both [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-) indicates that the entering/leaving water molecules are located outside the plane formed by the spectator ligands.

Non Locality Proofs in Quantum Mechanics Analyzed by Ordinary Mathematical Logic

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2014-10-01

The so-called non-locality theorems aim to show that Quantum Mechanics is not consistent with the Locality Principle. Their proofs require, besides the standard postulates of Quantum Theory, further conditions, as for instance the Criterion of Reality, which cannot be formulated in the language of Standard Quantum Theory; this difficulty makes the proofs not verifiable according to usual logico-mathematical methods, and therefore it is a source of the controversial debate about the real implications of these theorems. The present work addresses this difficulty for Bell-type and Stapp's arguments of non-locality. We supplement the formalism of Quantum Mechanics with formal statements inferred from the further conditions in the two different cases. Then an analysis of the two arguments is performed according to ordinary mathematical logic.

Quantum Chemistry via the Periodic Law.

ERIC Educational Resources Information Center

Blinder, S. M.

1981-01-01

Describes an approach to quantum mechanics exploiting the periodic structure of the elements as a foundation for the quantum theory of matter. Indicates that a quantum chemistry course can be developed using this approach. (SK)

Relativistic quantum chaos-An emergent interdisciplinary field.

PubMed

Lai, Ying-Cheng; Xu, Hong-Ya; Huang, Liang; Grebogi, Celso

2018-05-01

Quantum chaos is referred to as the study of quantum manifestations or fingerprints of classical chaos. A vast majority of the studies were for nonrelativistic quantum systems described by the Schrödinger equation. Recent years have witnessed a rapid development of Dirac materials such as graphene and topological insulators, which are described by the Dirac equation in relativistic quantum mechanics. A new field has thus emerged: relativistic quantum chaos. This Tutorial aims to introduce this field to the scientific community. Topics covered include scarring, chaotic scattering and transport, chaos regularized resonant tunneling, superpersistent currents, and energy level statistics-all in the relativistic quantum regime. As Dirac materials have the potential to revolutionize solid-state electronic and spintronic devices, a good understanding of the interplay between chaos and relativistic quantum mechanics may lead to novel design principles and methodologies to enhance device performance.

Relativistic quantum chaos—An emergent interdisciplinary field

NASA Astrophysics Data System (ADS)

Lai, Ying-Cheng; Xu, Hong-Ya; Huang, Liang; Grebogi, Celso

2018-05-01

Quantum chaos is referred to as the study of quantum manifestations or fingerprints of classical chaos. A vast majority of the studies were for nonrelativistic quantum systems described by the Schrödinger equation. Recent years have witnessed a rapid development of Dirac materials such as graphene and topological insulators, which are described by the Dirac equation in relativistic quantum mechanics. A new field has thus emerged: relativistic quantum chaos. This Tutorial aims to introduce this field to the scientific community. Topics covered include scarring, chaotic scattering and transport, chaos regularized resonant tunneling, superpersistent currents, and energy level statistics—all in the relativistic quantum regime. As Dirac materials have the potential to revolutionize solid-state electronic and spintronic devices, a good understanding of the interplay between chaos and relativistic quantum mechanics may lead to novel design principles and methodologies to enhance device performance.

Genesis of Karl Popper's EPR-like experiment and its resonance amongst the physics community in the 1980s

NASA Astrophysics Data System (ADS)

Del Santo, Flavio

2018-05-01

I present the reconstruction of the involvement of Karl Popper in the community of physicists concerned with foundations of quantum mechanics, in the 1980s. At that time Popper gave active contribution to the research in physics, of which the most significant is a new version of the EPR thought experiment, alleged to test different interpretations of quantum mechanics. The genesis of such an experiment is reconstructed in detail, and an unpublished letter by Popper is reproduced in the present paper to show that he formulated his thought experiment already two years before its first publication in 1982. The debate stimulated by the proposed experiment as well as Popper's role in the physics community throughout 1980s is here analysed in detail by means of personal correspondence and publications.

Cooperative quantum-behaved particle swarm optimization with dynamic varying search areas and Lévy flight disturbance.

PubMed

Li, Desheng

2014-01-01

This paper proposes a novel variant of cooperative quantum-behaved particle swarm optimization (CQPSO) algorithm with two mechanisms to reduce the search space and avoid the stagnation, called CQPSO-DVSA-LFD. One mechanism is called Dynamic Varying Search Area (DVSA), which takes charge of limiting the ranges of particles' activity into a reduced area. On the other hand, in order to escape the local optima, Lévy flights are used to generate the stochastic disturbance in the movement of particles. To test the performance of CQPSO-DVSA-LFD, numerical experiments are conducted to compare the proposed algorithm with different variants of PSO. According to the experimental results, the proposed method performs better than other variants of PSO on both benchmark test functions and the combinatorial optimization issue, that is, the job-shop scheduling problem.

Ground-state cooling of a carbon nanomechanical resonator by spin-polarized current.

PubMed

Stadler, P; Belzig, W; Rastelli, G

2014-07-25

We study the nonequilibrium steady state of a mechanical resonator in the quantum regime realized by a suspended carbon nanotube quantum dot in contact with two ferromagnets. Because of the spin-orbit interaction and/or an external magnetic field gradient, the spin on the dot couples directly to the flexural eigenmodes. Accordingly, the nanomechanical motion induces inelastic spin flips of the tunneling electrons. A spin-polarized current at finite bias voltage causes either heating or active cooling of the mechanical modes. We show that maximal cooling is achieved at resonant transport when the energy splitting between two dot levels of opposite spin equals the vibrational frequency. Even for weak electron-resonator coupling and moderate polarizations we can achieve ground-state cooling with a temperature of the leads, for instance, of T = 10 ω.

Quantum probability and Hilbert's sixth problem

NASA Astrophysics Data System (ADS)

Accardi, Luigi

2018-04-01

With the birth of quantum mechanics, the two disciplines that Hilbert proposed to axiomatize, probability and mechanics, became entangled and a new probabilistic model arose in addition to the classical one. Thus, to meet Hilbert's challenge, an axiomatization should account deductively for the basic features of all three disciplines. This goal was achieved within the framework of quantum probability. The present paper surveys the quantum probabilistic axiomatization. This article is part of the themed issue `Hilbert's sixth problem'.

Against the empirical viability of the Deutsch-Wallace-Everett approach to quantum mechanics

NASA Astrophysics Data System (ADS)

Dawid, Richard; Thébault, Karim P. Y.

2014-08-01

The subjective Everettian approach to quantum mechanics presented by Deutsch and Wallace fails to constitute an empirically viable theory of quantum phenomena. The decision theoretic implementation of the Born rule realized in this approach provides no basis for rejecting Everettian quantum mechanics in the face of empirical data that contradicts the Born rule. The approach of Greaves and Myrvold, which provides a subjective implementation of the Born rule as well but derives it from empirical data rather than decision theoretic arguments, avoids the problem faced by Deutsch and Wallace and is empirically viable. However, there is good reason to cast doubts on its scientific value.

Quantum mechanics and hidden superconformal symmetry

NASA Astrophysics Data System (ADS)

Bonezzi, R.; Corradini, O.; Latini, E.; Waldron, A.

2017-12-01

Solvability of the ubiquitous quantum harmonic oscillator relies on a spectrum generating osp (1 |2 ) superconformal symmetry. We study the problem of constructing all quantum mechanical models with a hidden osp (1 |2 ) symmetry on a given space of states. This problem stems from interacting higher spin models coupled to gravity. In one dimension, we show that the solution to this problem is the Vasiliev-Plyushchay family of quantum mechanical models with hidden superconformal symmetry obtained by viewing the harmonic oscillator as a one dimensional Dirac system, so that Grassmann parity equals wave function parity. These models—both oscillator and particlelike—realize all possible unitary irreducible representations of osp (1 |2 ).

Quantum mechanics without the projection postulate and its realistic interpretation

NASA Astrophysics Data System (ADS)

Dieks, D.

1989-11-01

It is widely held that quantum mechanics is the first scientific theory to present scientifically internal, fundamental difficulties for a realistic interpretation (in the philosophical sense). The standard (Copenhagen) interpretation of the quantum theory is often described as the inevitable instrumentalistic response. It is the purpose of the present article to argue that quantum theory does not present fundamental new problems to a realistic interpretation. The formalism of quantum theory has the same states—it will be argued—as the formalisms of older physical theories and is capable of the same kinds of philosophical interpretation. This result is reached via an analysis of what it means to give a realistic interpretation to a theory. The main point of difference between quantum mechanics and other theories—as far as the possibilities of interpretation are concerned—is the special treatment given to measurement by the “projection postulate.” But it is possible to do without this postulate. Moreover, rejection of the projection postulate does not, in spite of what is often maintained in the literature, automatically lead to the many-worlds interpretation of quantum mechanics. A realistic interpretation is possible in which only the reality of one (our) world is recognized. It is argued that the Copenhagen interpretation as expounded by Bohr is not in conflict with the here proposed realistic interpretation of quantum theory.

Quenching of graphene quantum dots fluorescence by alkaline phosphatase activity in the presence of hydroquinone diphosphate.

PubMed

Pereira da Silva Neves, Marta Maria; González-García, María Begoña; Pérez-Junquera, Alejandro; Hernández-Santos, David; Fanjul-Bolado, Pablo

2018-05-01

In this work, a turn-off photoluminescent sensing proof-of-concept based on blue luminescent graphene quantum dots (GQDs) as the fluorescent probe was developed. For that purpose, GQDs optical response was related with the catalytic enzymatic activity of alkaline phosphatase (ALP), in the presence of hydroquinone diphosphate (HQDP). The hydrolysis of HQDP by ALP generated hydroquinone (HQ). The oxidation of HQ, enzymatically produced, to p-benzoquinone (BQ) resulted in the quenching of GQDs fluorescence (FL). Therefore, the developed luminescent sensing mechanism allowed the FL quenching with ALP activity to be related and thus quantified the concentration of ALP down to 0.5 nM of enzyme. This innovative design principle appears as a promising tool for the development of enzymatic sensors based on ALP labeling with fluorescent detection or even for direct ALP luminescent quantification in an easy, fast and sensitive manner. Copyright © 2018 John Wiley & Sons, Ltd.

Review of the inverse scattering problem at fixed energy in quantum mechanics

NASA Technical Reports Server (NTRS)

Sabatier, P. C.

1972-01-01

Methods of solution of the inverse scattering problem at fixed energy in quantum mechanics are presented. Scattering experiments of a beam of particles at a nonrelativisitic energy by a target made up of particles are analyzed. The Schroedinger equation is used to develop the quantum mechanical description of the system and one of several functions depending on the relative distance of the particles. The inverse problem is the construction of the potentials from experimental measurements.

Constructing three-dimensional porous graphene-carbon quantum dots/g-C3N4 nanosheet aerogel metal-free photocatalyst with enhanced photocatalytic activity

NASA Astrophysics Data System (ADS)

He, Huijuan; Huang, Langhuan; Zhong, Zijun; Tan, Shaozao

2018-05-01

Photocatalysis has been widely considered to be an effective way for solving the worldwide environmental pollution issues. Herein, a new type of three-dimensional (3D) ternary graphene-carbon quantum dots/g-C3N4 nanosheet (GA-CQDs/CNN) aerogel visible-light-driven photocatalyst was synthesized via a two-step hydrothermal method. In this unique ternary photocatalyst, both carbon quantum dots (CQDs) and reduced graphene oxide (rGO) could improve the visible light absorption and promote the charge separation. Furthermore, reduced graphene oxide (rGO) could act as a supportor for the 3D framework. Such a ternary system overcame the drawbacks of bulk g-C3N4 (BCN) and achieved the enhanced photocatalytic activity and long-term stability. As a result, the methyl orange (MO) removal ratio of GA-CQDs/CNN-24% was up to 91.1%, which was about 7.6 times higher than that of bulk g-C3N4 (BCN) under the identical conditions. Moreover that GA-CQDs/CNN-24% exhibited inappreciable loss of photocatalytic activity after four-cycle degradation processes. Finally, the photocatalytic mechanism of GA-CQDs/CNN-24% was interpreted both theoretically and experimentally.

Resolution of quantum singularities

NASA Astrophysics Data System (ADS)

Konkowski, Deborah; Helliwell, Thomas

2017-01-01

A review of quantum singularities in static and conformally static spacetimes is given. A spacetime is said to be quantum mechanically non-singular if a quantum wave packet does not feel, in some sense, the presence of a singularity; mathematically, this means that the wave operator is essentially self-adjoint on the space of square integrable functions. Spacetimes with classical mild singularities (quasiregular ones) to spacetimes with classical strong curvature singularities have been tested. Here we discuss the similarities and differences between classical singularities that are healed quantum mechanically and those that are not. Possible extensions of the mathematical technique to more physically realistic spacetimes are discussed.

Quantum Mechanics, Path Integrals and Option Pricing:. Reducing the Complexity of Finance

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.; Corianò, Claudio; Srikant, Marakani

2003-04-01

Quantum Finance represents the synthesis of the techniques of quantum theory (quantum mechanics and quantum field theory) to theoretical and applied finance. After a brief overview of the connection between these fields, we illustrate some of the methods of lattice simulations of path integrals for the pricing of options. The ideas are sketched out for simple models, such as the Black-Scholes model, where analytical and numerical results are compared. Application of the method to nonlinear systems is also briefly overviewed. More general models, for exotic or path-dependent options are discussed.

Quantum probe of Hořava-Lifshitz gravity

NASA Astrophysics Data System (ADS)

Gurtug, O.; Mangut, M.

2018-04-01

Particle probe analysis of the Kehagias-Sfetsos black hole spacetime of Hořava-Lifshitz gravity is extended to wave probe analysis within the framework of quantum mechanics. The time-like naked singularity that develops when ωM2 < 1/2 is probed with quantum fields obeying Klein-Gordon and Chandrasekhar-Dirac equations. The quantum field probe of the naked singularity has revealed that both the spatial part of the wave and the Hamiltonian operators of Klein-Gordon and Chandrasekhar-Dirac equations are essentially self-adjoint, and thus, the naked singularity in the Kehagias-Sfetsos spacetime becomes quantum mechanically non-singular.

Elucidating Reaction Mechanisms on Quantum Computers

NASA Astrophysics Data System (ADS)

Wiebe, Nathan; Reiher, Markus; Svore, Krysta; Wecker, Dave; Troyer, Matthias

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.

Metabolism of 4-Aminopiperidine Drugs by Cytochrome P450s: Molecular and Quantum Mechanical Insights into Drug Design

PubMed Central

2011-01-01

4-Aminopiperidines are a variety of therapeutic agents that are extensively metabolized by cytochrome P450s with CYP3A4 as a major isoform catalyzing their N-dealkylation reaction. However, its catalytic mechanism has not been fully elucidated in a molecular interaction level. Here, we applied theoretical approaches including the molecular mechanics-based docking to study the binding patterns and quantum mechanics-based reactivity calculations. They were supported by the experimental human liver microsomal clearance and P450 isoform phenotyping data. Our results herein suggested that the molecular interactions between substrates and CYP3A4 active site residues are essential for the N-dealkylation of 4-aminopiperidines. We also found that the serine 119 residue of CYP3A4 may serve as a key hydrogen-bonding partner to interact with the 4-amino groups of the studied drugs. The reactivity of the side chain α-carbon hydrogens drives the direction of catalysis as well. As a result, structure-based drug design approaches look promising to guide drug discovery programs into the optimized drug metabolism space. PMID:21841964

Quantum descriptors for predictive toxicology of halogenated aliphatic hydrocarbons.

PubMed

Trohalaki, S; Pachter, R

2003-04-01

In order to improve Quantitative Structure-Activity Relationships (QSARs) for halogenated aliphatics (HA) and to better understand the biophysical mechanism of toxic response to these ubiquitous chemicals, we employ improved quantum-mechanical descriptors to account for HA electrophilicity. We demonstrate that, unlike the lowest unoccupied molecular orbital energy, ELUMO, which was previously used as a descriptor, the electron affinity can be systematically improved by application of higher levels of theory. We also show that employing the reciprocal of ELUMO, which is more consistent with frontier molecular orbital (FMO) theory, improves the correlations with in vitro toxicity data. We offer explanations based on FMO theory for a result from our previous work, in which the LUMO energies of HA anions correlated surprisingly well with in vitro toxicity data. Additional descriptors are also suggested and interpreted in terms of the accepted biophysical mechanism of toxic response to HAs and new QSARs are derived for various chemical categories that compose the data set employed. These alternate descriptors provide important insight and could benefit other classes of compounds where the biophysical mechanism of toxic response involves dissociative attachment.

Quantum mechanical hydrogen tunneling in bacterial copper amine oxidase reaction

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

Murakawa, Takeshi; Okajima, Toshihide; Kuroda, Shun'ichi

A key step decisively affecting the catalytic efficiency of copper amine oxidase is stereospecific abstraction of substrate {alpha}-proton by a conserved Asp residue. We analyzed this step by pre-steady-state kinetics using a bacterial enzyme and stereospecifically deuterium-labeled substrates, 2-phenylethylamine and tyramine. A small and temperature-dependent kinetic isotope effect (KIE) was observed with 2-phenylethylamine, whereas a large and temperature-independent KIE was observed with tyramine in the {alpha}-proton abstraction step, showing that this step is driven by quantum mechanical hydrogen tunneling rather than the classical transition-state mechanism. Furthermore, an Arrhenius-type preexponential factor ratio approaching a transition-state value was obtained in the reactionmore » of a mutant enzyme lacking the critical Asp. These results provide strong evidence for enzyme-enhanced hydrogen tunneling. X-ray crystallographic structures of the reaction intermediates revealed a small difference in the binding mode of distal parts of substrates, which would modulate hydrogen tunneling proceeding through either active or passive dynamics.« less

Relativistic quantum cryptography

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

Molotkov, S. N., E-mail: molotkov@issp.ac.ru

2011-03-15

A new protocol of quantum key distribution is proposed to transmit keys through free space. Along with quantum-mechanical restrictions on the discernibility of nonorthogonal quantum states, the protocol uses additional restrictions imposed by special relativity theory. Unlike all existing quantum key distribution protocols, this protocol ensures key secrecy for a not strictly one-photon source of quantum states and an arbitrary length of a quantum communication channel.

What is quantum in quantum randomness?

PubMed

Grangier, P; Auffèves, A

2018-07-13

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

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

Interfacing planar superconducting qubits with high overtone bulk acoustic phonons

NASA Astrophysics Data System (ADS)

Kervinen, Mikael; Rissanen, Ilkka; Sillanpää, Mika

2018-05-01

Mechanical resonators are a promising way for interfacing qubits in order to realize hybrid quantum systems that offer great possibilities for applications. Mechanical systems can have very long energy lifetimes, and they can be further interfaced to other systems. Moreover, integration of a mechanical oscillator with qubits creates a potential platform for the exploration of quantum physics in macroscopic mechanical degrees of freedom. The utilization of high overtone bulk acoustic resonators coupled to superconducting qubits is an intriguing platform towards these goals. These resonators exhibit a combination of high-frequency and high-quality factors. They can reach their quantum ground state at dilution refrigeration temperatures and they can be strongly coupled to superconducting qubits via their piezoelectric effect. In this paper, we demonstrate our system where bulk acoustic phonons of a high overtone resonator are coupled to a transmon qubit in a planar circuit architecture. We show that the bulk acoustic phonons are interacting with the qubit in a simple design architecture at the quantum level, representing further progress towards the quantum control of mechanical motion.

Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

DOE PAGES

Fujihashi, Yuta; Fleming, Graham R.; Ishizaki, Akihito

2015-03-11

Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. Here in this work, we address a dimer which produces little beating of electronic origin in the absencemore » of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.« less

Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

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

Fujihashi, Yuta; Ishizaki, Akihito, E-mail: ishizaki@ims.ac.jp; Fleming, Graham R.

2015-06-07

Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence ofmore » vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.« less

Quantum mechanics: why complex Hilbert space?

NASA Astrophysics Data System (ADS)

Cassinelli, G.; Lahti, P.

2017-10-01

We outline a programme for an axiomatic reconstruction of quantum mechanics based on the statistical duality of states and effects that combines the use of a theorem of Solér with the idea of symmetry. We also discuss arguments favouring the choice of the complex field. This article is part of the themed issue `Second quantum revolution: foundational questions'.

The Double-Well Potential in Quantum Mechanics: A Simple, Numerically Exact Formulation

ERIC Educational Resources Information Center

Jelic, V.; Marsiglio, F.

2012-01-01

The double-well potential is arguably one of the most important potentials in quantum mechanics, because the solution contains the notion of a state as a linear superposition of "classical" states, a concept which has become very important in quantum information theory. It is therefore desirable to have solutions to simple double-well potentials…

On the Use of a Virtual Mach-Zehnder Interferometer in the Teaching of Quantum Mechanics

ERIC Educational Resources Information Center

Pereira, Alexsandro; Ostermann, Fernanda; Cavalcanti, Claudio

2009-01-01

For many students, the conceptual learning of quantum mechanics can be rather painful owing to the counter-intuitive nature of quantum phenomena. In order to enhance students' understanding of the odd behaviour of photons and electrons, we introduce a computational simulation of the Mach-Zehnder interferometer, developed by our research group. An…

Board Games and Board Game Design as Learning Tools for Complex Scientific Concepts: Some Experiences

ERIC Educational Resources Information Center

Chiarello, Fabio; Castellano, Maria Gabriella

2016-01-01

In this paper the authors report different experiences in the use of board games as learning tools for complex and abstract scientific concepts such as Quantum Mechanics, Relativity or nano-biotechnologies. In particular we describe "Quantum Race," designed for the introduction of Quantum Mechanical principles, "Lab on a chip,"…

Lectures on Quantum Mechanics

NASA Astrophysics Data System (ADS)

Weinberg, Steven

2015-09-01

Preface; Notation; 1. Historical introduction; 2. Particle states in a central potential; 3. General principles of quantum mechanics; 4. Spin; 5. Approximations for energy eigenstates; 6. Approximations for time-dependent problems; 7. Potential scattering; 8. General scattering theory; 9. The canonical formalism; 10. Charged particles in electromagnetic fields; 11. The quantum theory of radiation; 12. Entanglement; Author index; Subject index.

Visualization of the Invisible: The Qubit as Key to Quantum Physics

ERIC Educational Resources Information Center

Dür, Wolfgang; Heusler, Stefan

2014-01-01

Quantum mechanics is one of the pillars of modern physics, however rather difficult to teach at the introductory level due to the conceptual difficulties and the required advanced mathematics. Nevertheless, attempts to identify relevant features of quantum mechanics and to put forward concepts of how to teach it have been proposed. Here we present…

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.

Non-commutative methods in quantum mechanics

NASA Astrophysics Data System (ADS)

Millard, Andrew Clive

1997-09-01

Non-commutativity appears in physics almost hand in hand with quantum mechanics. Non-commuting operators corresponding to observables lead to Heisenberg's Uncertainty Principle, which is often used as a prime example of how quantum mechanics transcends 'common sense', while the operators that generate a symmetry group are usually given in terms of their commutation relations. This thesis discusses a number of new developments which go beyond the usual stopping point of non-commuting quantities as matrices with complex elements. Chapter 2 shows how certain generalisations of quantum mechanics, from using complex numbers to using other (often non-commutative) algebras, can still be written as linear systems with symplectic phase flows. Chapter 3 deals with Adler's trace dynamics, a non-linear graded generalisation of Hamiltonian dynamics with supersymmetry applications, where the phase space coordinates are (generally non-commuting) operators, and reports on aspects of a demonstration that the statistical averages of the dynamical variables obey the rules of complex quantum field theory. The last two chapters discuss specific aspects of quaternionic quantum mechanics. Chapter 4 reports a generalised projective representation theory and presents a structure theorem that categorises quaternionic projective representations. Chapter 5 deals with a generalisation of the coherent states formalism and examines how it may be applied to two commonly used groups.

Noise, gain, and capture probability of p-type InAs-GaAs quantum-dot and quantum dot-in-well infrared photodetectors

NASA Astrophysics Data System (ADS)

Wolde, Seyoum; Lao, Yan-Feng; Unil Perera, A. G.; Zhang, Y. H.; Wang, T. M.; Kim, J. O.; Schuler-Sandy, Ted; Tian, Zhao-Bing; Krishna, S.

2017-06-01

We report experimental results showing how the noise in a Quantum-Dot Infrared photodetector (QDIP) and Quantum Dot-in-a-well (DWELL) varies with the electric field and temperature. At lower temperatures (below ˜100 K), the noise current of both types of detectors is dominated by generation-recombination (G-R) noise which is consistent with a mechanism of fluctuations driven by the electric field and thermal noise. The noise gain, capture probability, and carrier life time for bound-to-continuum or quasi-bound transitions in DWELL and QDIP structures are discussed. The capture probability of DWELL is found to be more than two times higher than the corresponding QDIP. Based on the analysis, structural parameters such as the numbers of active layers, the surface density of QDs, and the carrier capture or relaxation rate, type of material, and electric field are some of the optimization parameters identified to improve the gain of devices.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Manipulating Nonlinear Emission and Cooperative Effect of CdSe/ZnS Quantum Dots by Coupling to a Silver Nanorod Complex Cavity

PubMed Central

Nan, Fan; Cheng, Zi-Qiang; Wang, Ya-Lan; Zhang, Qing; Zhou, Li; Yang, Zhong-Jian; Zhong, Yu-Ting; Liang, Shan; Xiong, Qihua; Wang, Qu-Quan

2014-01-01

Colloidal semiconductor quantum dots have three-dimensional confined excitons with large optical oscillator strength and gain. The surface plasmons of metallic nanostructures offer an efficient tool to enhance exciton-exciton coupling and excitation energy transfer at appropriate geometric arrangement. Here, we report plasmon-mediated cooperative emissions of approximately one monolayer of ensemble CdSe/ZnS quantum dots coupled with silver nanorod complex cavities at room temperature. Power-dependent spectral shifting, narrowing, modulation, and amplification are demonstrated by adjusting longitudinal surface plasmon resonance of silver nanorods, reflectivity and phase shift of silver nanostructured film, and mode spacing of the complex cavity. The underlying physical mechanism of the nonlinear excitation energy transfer and nonlinear emissions are further investigated and discussed by using time-resolved photoluminescence and finite-difference time-domain numerical simulations. Our results suggest effective strategies to design active plasmonic complex cavities for cooperative emission nanodevices based on semiconductor quantum dots. PMID:24787617

Particles, Waves, and the Interpretation of Quantum Mechanics

ERIC Educational Resources Information Center

Christoudouleas, N. D.

1975-01-01

Presents an explanation, without mathematical equations, of the basic principles of quantum mechanics. Includes wave-particle duality, the probability character of the wavefunction, and the uncertainty relations. (MLH)

Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes.

PubMed

Wang, Rulin; Zhang, Yu; Bi, Fuzhen; Frauenheim, Thomas; Chen, GuanHua; Yam, ChiYung

2016-07-21

Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is imperative for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling the EL processes in nanoscale light emitting diodes (LED). Based on non-equilibrium Green's function quantum transport equations, interactions with the electromagnetic vacuum environment are included to describe electrically driven light emission in the devices. The presented framework is illustrated by numerical simulations of a silicon nanowire LED device. EL spectra of the nanowire device under different bias voltages are obtained and, more importantly, the radiation pattern and polarization of optical emission can be determined using the current approach. This work is an important step forward towards atomistic quantum mechanical modeling of the electrically induced optical response in nanoscale systems.

Squeezed cooling of mechanical motion beyond the resolved-sideband limit

NASA Astrophysics Data System (ADS)

Yang, Cheng; Zhang, Lin; Zhang, Weiping

2018-04-01

Cavity optomechanics provides a unique platform for controlling micromechanical systems by means of optical fields that cross the classical-quantum boundary to achieve solid foundations for quantum technologies. Currently, optomechanical resonators have become promising candidates for the development of precisely controlled nano-motors, ultrasensitive sensors and robust quantum information processors. For all these applications, a crucial requirement is to cool the mechanical resonators down to their quantum ground states. In this paper, we present a novel cooling scheme to further cool a micromechanical resonator via the noise squeezing effect. One quadrature in such a resonator can be squeezed to induce enhanced fluctuations in the other, “heated” quadrature, which can then be used to cool the mechanical motion via conventional optomechanical coupling. Our theoretical analysis and numerical calculations demonstrate that this squeeze-and-cool mechanism offers a quick technique for deeply cooling a macroscopic mechanical resonator to an unprecedented temperature region below the zero-point fluctuations.

The Physics of Semiconductors

NASA Astrophysics Data System (ADS)

Brennan, Kevin F.

1999-02-01

Modern fabrication techniques have made it possible to produce semiconductor devices whose dimensions are so small that quantum mechanical effects dominate their behavior. This book describes the key elements of quantum mechanics, statistical mechanics, and solid-state physics that are necessary in understanding these modern semiconductor devices. The author begins with a review of elementary quantum mechanics, and then describes more advanced topics, such as multiple quantum wells. He then disusses equilibrium and nonequilibrium statistical mechanics. Following this introduction, he provides a thorough treatment of solid-state physics, covering electron motion in periodic potentials, electron-phonon interaction, and recombination processes. The final four chapters deal exclusively with real devices, such as semiconductor lasers, photodiodes, flat panel displays, and MOSFETs. The book contains many homework exercises and is suitable as a textbook for electrical engineering, materials science, or physics students taking courses in solid-state device physics. It will also be a valuable reference for practicing engineers in optoelectronics and related areas.

Tests of alternative quantum theories with neutrons

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

Sponar, S.; Durstberger-Rennhofer, K.; Badurek, G.

2014-12-04

According to Bell’s theorem, every theory based on local realism is at variance with certain predictions of quantum mechanics. A theory that maintains realism but abandons reliance on locality, which has been proposed by Leggett, is incompatible with experimentally observable quantum correlations. In our experiment correlation measurements of spin-energy entangled single-neutrons violate a Leggett-type inequality by more than 7.6 standard deviations. The experimental data falsify the contextual realistic model and are fully in favor of quantum mechanics.

Strange Bedfellows: Quantum Mechanics and Data Mining

NASA Astrophysics Data System (ADS)

Weinstein, Marvin

2010-02-01

Last year, in 2008, I gave a talk titled Quantum Calisthenics. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantum mechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.

Playing with Quantum Toys: Julian Schwinger's Measurement Algebra and the Material Culture of Quantum Mechanics Pedagogy at Harvard in the 1960s

NASA Astrophysics Data System (ADS)

Gauvin, Jean-François

2018-03-01

In the early 1960s, a PhD student in physics, Costas Papaliolios, designed a simple—and playful—system of Polaroid polarizer filters with a specific goal in mind: explaining the core principles behind Julian Schwinger's quantum mechanical measurement algebra, developed at Harvard in the late 1940s and based on the Stern-Gerlach experiment confirming the quantization of electron spin. Papaliolios dubbed his invention "quantum toys." This article looks at the origins and function of this amusing pedagogical device, which landed half a century later in the Collection of Historical Scientific Instruments at Harvard University. Rendering the abstract tangible was one of Papaliolios's demonstration tactics in reforming basic teaching of quantum mechanics. This article contends that Papaliolios's motivation in creating the quantum toys came from a renowned endeavor aimed, inter alia, at reforming high-school physics training in the United States: Harvard Project Physics. The pedagogical study of these quantum toys, finally, compels us to revisit the central role playful discovery performs in pedagogy, at all levels of training and in all fields of knowledge.

Increase in the Random Dopant Induced Threshold Fluctuations and Lowering in Sub 100 nm MOSFETs Due to Quantum Effects: A 3-D Density-Gradient Simulation Study

NASA Technical Reports Server (NTRS)

Asenov, Asen; Slavcheva, G.; Brown, A. R.; Davies, J. H.; Saini, S.

2000-01-01

In this paper we present a detailed simulation study of the influence of quantum mechanical effects in the inversion layer on random dopant induced threshold voltage fluctuations and lowering in sub 100 nm MOSFETs. The simulations have been performed using a 3-D implementation of the density gradient (DG) formalism incorporated in our established 3-D atomistic simulation approach. This results in a self-consistent 3-D quantum mechanical picture, which implies not only the vertical inversion layer quantisation but also the lateral confinement effects related to current filamentation in the 'valleys' of the random potential fluctuations. We have shown that the net result of including quantum mechanical effects, while considering statistical dopant fluctuations, is an increase in both threshold voltage fluctuations and lowering. At the same time, the random dopant induced threshold voltage lowering partially compensates for the quantum mechanical threshold voltage shift in aggressively scaled MOSFETs with ultrathin gate oxides.

Thermalization and its mechanism for generic quantum isolated systems

NASA Astrophysics Data System (ADS)

Olshanii, Maxim; Dunjko, Vanja; Rigol, Marcos

2008-05-01

Time dynamics of isolated many-body quantum systems has long been an elusive subject, perhaps most urgently needed in the foundations of quantum statistical mechanics. In generic systems, one expects the nonequilibrium dynamics to lead to thermalization: a relaxation to states where the values of macroscopic quantities are stationary, universal with respect to widely differing initial conditions, and predictable through the time-tested recipe of statistical mechanics. The relaxation mechanism is not obvious, however; dynamical chaos cannot play the key role as it does in classical systems since quantum evolution is linear. Here we demonstrateootnotetextM. Rigol, V. Dunjko, and M. Olshanii, to appear in Nature (2008), using the results of an ab initio numerical experiment with 5 hard-core bosons moving in a 5x5 lattice, that in quantum systems thermalization happens not in course of time evolution but instead at the level of individual eigenstates, as first proposed by DeutschootnotetextJ. M. Deutsch, Phys.Rev. A 43, 2046 (1991) and SrednickiootnotetextM. Srednicki, Phys. Rev. E 50, 888 (1994).

Symmetry aspects in emergent quantum mechanics

NASA Astrophysics Data System (ADS)

Elze, Hans-Thomas

2009-06-01

We discuss an explicit realization of the dissipative dynamics anticipated in the proof of 't Hooft's existence theorem, which states that 'For any quantum system there exists at least one deterministic model that reproduces all its dynamics after prequantization'. - There is an energy-parity symmetry hidden in the Liouville equation, which mimics the Kaplan-Sundrum protective symmetry for the cosmological constant. This symmetry may be broken by the coarse-graining inherent in physics at scales much larger than the Planck length. We correspondingly modify classical ensemble theory by incorporating dissipative fluctuations (information loss) - which are caused by discrete spacetime continually 'measuring' matter. In this way, aspects of quantum mechanics, such as the von Neumann equation, including a Lindblad term, arise dynamically and expectations of observables agree with the Born rule. However, the resulting quantum coherence is accompanied by an intrinsic decoherence and continuous localization mechanism. Our proposal leads towards a theory that is linear and local at the quantum mechanical level, but the relation to the underlying classical degrees of freedom is nonlocal.

Docking modes of BB-3497 into the PDF active site--a comparison of the pure MM and QM/MM based docking strategies.

PubMed

Kumari, Tripti; Issar, Upasana; Kakkar, Rita

2014-01-01

Peptide deformylase (PDF) has emerged as an important antibacterial drug target. Considerable effort is being directed toward developing peptidic and non-peptidic inhibitors for this metalloprotein. In this work, the known peptidic inhibitor BB-3497 and its various ionization and tautomeric states are evaluated for their inhibition efficiency against PDF using a molecular mechanics (MM) approach as well as a mixed quantum mechanics/molecular mechanics (QM/MM) approach, with an aim to understand the interactions in the binding site. The evaluated Gibbs energies of binding with the mixed QM/MM approach are shown to have the best predictive power. The experimental pose is found to have the most negative Gibbs energy of binding, and also the smallest strain energy. A quantum mechanical evaluation of the active site reveals the requirement of strong chelation by the ligand with the metal ion. The investigated ligand chelates the metal ion through the two oxygens of its reverse hydroxamate moiety, particularly the N-O(-) oxygen, forming strong covalent bonds with the metal ion, which is penta-coordinated. In the uninhibited state, the metal ion is tetrahedrally coordinated, and hence chelation with the inhibitor is associated with an increase of the metal ion coordination. Thus, the strong binding of the ligand at the binding site is accounted for.

Alternating-current conductivity and dielectric relaxation of bulk iodoargentate

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

Duan, Hai-Bao, E-mail: duanhaibao4660@163.com; Yu, Shan-Shan; Zhou, Hong

Graphical abstract: The electric modulus shows single dielectric relaxation process in the measured frequency range. - Highlights: • The conduction mechanism is described by quantum mechanical tunneling model. • The applications of dielectric modulus give a simple method for evaluating the activation energy of the dielectric relaxation. • The [Ag{sub 2}I{sub 4}]{sup 2−}1-D chain and [Cu(en){sub 2}]{sup 2+} cation column form the layered stacks by hydrogen bond interactions. - Abstract: An inorganic-organic hybrid compound Cu(en){sub 2}Ag{sub 2}I{sub 4} (en = ethylenediamine) (1) was synthesized and single crystal structurally characterized. Along the [001] direction, the inorganic parts form an infinite 1-Dmore » chain and [Cu(en){sub 2}]{sup 2+} cations are separated by inorganic chain. The electrical conductivity and dielectric properties of 1 have been investigated over wide ranges of frequency. The alternating-current conductivities have been fitted to the Almond–West type power law expression with use of a single value of S. It is found that S values for 1 are nearly temperature-independent, which indicates that the conduction mechanism could be quantum mechanical tunneling (QMT) model. The dielectric loss and electric modulus show single dielectric relaxation process. The activation energy obtained from temperature-dependent electric modulus compare with the calculated from the dc conductivity plots.« less

The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations

PubMed Central

Rudack, Till; Xia, Fei; Schlitter, Jürgen; Kötting, Carsten; Gerwert, Klaus

2012-01-01

The coordination of the magnesium ion in proteins by triphosphates plays an important role in catalytic hydrolysis of GTP or ATP, either in signal transduction or energy conversion. For example, in Ras the magnesium ion contributes to the catalysis of GTP hydrolysis. The cleavage of GTP to GDP and Pi in Ras switches off cellular signaling. We analyzed GTP hydrolysis in water, Ras, and Ras·Ras-GTPase-activating protein using quantum mechanics/molecular mechanics simulations. By comparison of the theoretical IR-difference spectra for magnesium ion coordinated triphosphate to experimental ones, the simulations are validated. We elucidated thereby how the magnesium ion contributes to catalysis. It provides a temporary storage for the electrons taken from the triphosphate and it returns them after bond cleavage and Pi release back to the diphosphate. Furthermore, the Ras·Mg2+ complex forces the triphosphate into a stretched conformation in which the β- and γ-phosphates are coordinated in a bidentate manner. In this conformation, the triphosphate elongates the bond, which has to be cleaved during hydrolysis. Furthermore, the γ-phosphate adopts a more planar structure, driving the conformation of the molecule closer to the hydrolysis transition state. GTPase-activating protein enhances these changes in GTP conformation and charge distribution via the intruding arginine finger. PMID:22853907

A Writing and Ethics Component for a Quantum Mechanics, Physical Chemistry Course

ERIC Educational Resources Information Center

Reilly, John T.; Strickland, Michael

2010-01-01

A writing-across-the-curriculum and ethics component is presented for a second-semester, physical chemistry course. The activity involves introducing ethical issues pertinent to scientists. Students are asked to read additional material, participate in discussions, and write essays and a paper on an ethical issue. The writing and discussion…

Topics in Nanophotonic Devices for Nitrogen-Vacancy Color Centers in Diamond

ERIC Educational Resources Information Center

Babinec, Thomas Michael

2012-01-01

Recently, developments in novel and high-purity materials allow for the presence of a single, solitary crystalline defect to define the electronic, magnetic, and optical functionality of a device. The discrete nature of the active dopant, whose properties are defined by a quantum mechanical description of its structure, enables radically new…

WHY DOES 5-METHYL CHRYSENE INTERACT WITH DNA LIKE BOTH A PLANAR AND A NON-PLANAR POLYCYCLIC AROMATIC HYDROCARBON? QUANTUM MECHANICAL STUDIES

EPA Science Inventory

Polycyclic aromatic hydrocarbons are a large class of anthropogenic chemicals found in the environment. Some class members are potent animal carcinogens while other similar class members show little carcinogenic activity. When considering a series of in vitro studies of the int...

Facile preparation of a TiO2 quantum dot/graphitic carbon nitride heterojunction with highly efficient photocatalytic activity

NASA Astrophysics Data System (ADS)

Wang, Xing; Jiang, Subin; Huo, Xuejian; Xia, Rui; Muhire, Elisée; Gao, Meizhen

2018-05-01

In this article, mechanical grinding, an effortless and super-effective synthetic strategy, is used to successfully synthesize a TiO2 quantum dot (TiO2QD)/graphitic carbon nitride (g-C3N4) heterostructure. X-ray photoelectron spectroscopy results together with transmission electron microscopy reveal the formation of the TiO2QD/g-C3N4 heterostructure with strong interfacial interaction. Because of the advantages of this characteristic, the prepared heterostructure exhibits excellent properties for photocatalytic wastewater treatment. Notably, the optimum photocatalytic activity of the TiO2QD/g-C3N4 heterostructure is nearly 3.4 times higher than that of the g-C3N4 nanosheets used for the photodegradation of rhodamine B pollutant. In addition, the stability and possible degradation mechanism of the TiO2QD/g-C3N4 heterojunction are studied in detail. This method may stimulate an effective approach to synthesizing QD-sensitized semiconductor materials and facilitate their application in environmental protection.

Nanomechanical control of optical field and quality factor in photonic crystal structures

NASA Astrophysics Data System (ADS)

Cotrufo, Michele; Midolo, Leonardo; Zobenica, Žarko; Petruzzella, Maurangelo; van Otten, Frank W. M.; Fiore, Andrea

2018-03-01

Actively controlling the properties of localized optical modes is crucial for cavity quantum electrodynamics experiments. While several methods to tune the optical frequency have been demonstrated, the possibility of controlling the shape of the modes has scarcely been investigated. Yet an active manipulation of the mode pattern would allow direct control of the mode volume and the quality factor and therefore of the radiative processes. In this work, we propose and demonstrate a nano-optoelectromechanical device in which a mechanical displacement affects the spatial pattern of the electromagnetic field. The device is based on a double-membrane photonic crystal waveguide which, upon bending, creates a spatial modulation of the effective refractive index, resulting in an effective potential well or antiwell for the optical modes. The change in the field pattern drastically affects the optical losses: large modulations of the quality factors and dissipative coupling rates larger than 1 GHz/nm are predicted by calculations and confirmed by experiments. This concept opens new avenues in solid-state cavity quantum electrodynamics in which the field, instead of the frequency, is coupled to the mechanical motion.

Quantum inertia stops superposition: Scan Quantum Mechanics

NASA Astrophysics Data System (ADS)

Gato-Rivera, Beatriz

2017-08-01

Scan Quantum Mechanics is a novel interpretation of some aspects of quantum mechanics in which the superposition of states is only an approximate effective concept. Quantum systems scan all possible states in the superposition and switch randomly and very rapidly among them. A crucial property that we postulate is quantum inertia, that increases whenever a constituent is added, or the system is perturbed with all kinds of interactions. Once the quantum inertia Iq reaches a critical value Icr for an observable, the switching among its different eigenvalues stops and the corresponding superposition comes to an end, leaving behind a system with a well defined value of that observable. Consequently, increasing the mass, temperature, gravitational strength, etc. of a quantum system increases its quantum inertia until the superposition of states disappears for all the observables and the system transmutes into a classical one. Moreover, the process could be reversible. Entanglement can only occur between quantum systems because an exact synchronization between the switchings of the systems involved must be established in the first place and classical systems do not have any switchings to start with. Future experiments might determine the critical inertia Icr corresponding to different observables, which translates into a critical mass Mcr for fixed environmental conditions as well as critical temperatures, critical electric and magnetic fields, etc. In addition, this proposal implies a new radiation mechanism from astrophysical objects with strong gravitational fields, giving rise to non-thermal synchrotron emission, that could contribute to neutron star formation. Superconductivity, superfluidity, Bose-Einstein condensates, and any other physical phenomena at very low temperatures must be reanalyzed in the light of this interpretation, as well as mesoscopic systems in general.

Electron Tunneling, a Quantum Probe for the Quantum World of Nanotechnology

ERIC Educational Resources Information Center

Hipps, K. W.; Scudiero, L.

2005-01-01

A quantum-mechanical probe is essential to study the quantum world, which is provided by electron tunneling. A spectroscopic mapping to image the electron-transport pathways on a sub-molecular scale is used.

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.

Two-Photon Quantum Entanglement from Type-II Spontaneous Parametric Down-Conversion

NASA Astrophysics Data System (ADS)

Pittman, Todd Butler

The concept of two (or more) particle entanglement lies at the heart of many fascinating questions concerning the foundations of quantum mechanics. The counterintuitive nonlocal behavior of entangled states led Einstein, Podolsky, and Rosen (EPR) to ask their famous 1935 question, "Can quantum mechanical description of reality be considered complete?". Although the debate has been raging on for more than 60 years, there is still no absolutely conclusive answer to this question. For if entangled states exist and can be observed, then accepting quantum mechanics as a complete theory requires a drastic overhaul of one's physical intuition with regards to the common sense notions of locality and reality put forth by EPR. Contained herein are the results of research investigating various non-classical features of the two-photon entangled states produced in Type-II Spontaneous Parametric Down -Conversion (SPDC). Through a series of experiments we have manifest the nonlocal nature of the quantum mechanical "two-photon effective wavefunction" (or Biphoton) realized by certain photon-counting coincidence measurements performed on these states. In particular, we examine a special double entanglement, in which the states are seen to be simultaneously entangled in both spin and space-time variables. The observed phenomena based on this double entanglement lead to many interesting results which defy classical explanation, but are well described within the framework of quantum mechanics. The implications provide a unique perspective concerning the nature of the photon, and the concept of quantum entanglement.

On the Meaning of Element in the Science of Italic Tradition, the Question of Physical Objectivity (and/or Physical Meaning) and Quantum Mechanics

NASA Astrophysics Data System (ADS)

Boscarino, Giuseppe

2006-06-01

It is questioned: Is quantum mechanics a new science or a new (or rather old) philosophy of physical science? It is shown that Einstein's attempt in his article of 1935 to bring the concept of "element" from the classical (we call it Italic) philosophical-epistemological tradition, which goes under the names of Pythagoras Parmenides, Democritus, and Newton, into quantum mechanical theory is unclear, inadequate and contradictory.

Combined quantum and molecular mechanics (QM/MM).

PubMed

Friesner, Richard A

2004-12-01

We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C β-lactamase, are presented.: © 2004 Elsevier Ltd . All rights reserved.

Probing finite coarse-grained virtual Feynman histories with sequential weak values

NASA Astrophysics Data System (ADS)

Georgiev, Danko; Cohen, Eliahu

2018-05-01

Feynman's sum-over-histories formulation of quantum mechanics has been considered a useful calculational tool in which virtual Feynman histories entering into a coherent quantum superposition cannot be individually measured. Here we show that sequential weak values, inferred by consecutive weak measurements of projectors, allow direct experimental probing of individual virtual Feynman histories, thereby revealing the exact nature of quantum interference of coherently superposed histories. Because the total sum of sequential weak values of multitime projection operators for a complete set of orthogonal quantum histories is unity, complete sets of weak values could be interpreted in agreement with the standard quantum mechanical picture. We also elucidate the relationship between sequential weak values of quantum histories with different coarse graining in time and establish the incompatibility of weak values for nonorthogonal quantum histories in history Hilbert space. Bridging theory and experiment, the presented results may enhance our understanding of both weak values and quantum histories.

No extension of quantum theory can have improved predictive power.

PubMed

Colbeck, Roger; Renner, Renato

2011-08-02

According to quantum theory, measurements generate random outcomes, in stark contrast with classical mechanics. This raises the question of whether there could exist an extension of the theory that removes this indeterminism, as suspected by Einstein, Podolsky and Rosen. Although this has been shown to be impossible, existing results do not imply that the current theory is maximally informative. Here we ask the more general question of whether any improved predictions can be achieved by any extension of quantum theory. Under the assumption that measurements can be chosen freely, we answer this question in the negative: no extension of quantum theory can give more information about the outcomes of future measurements than quantum theory itself. Our result has significance for the foundations of quantum mechanics, as well as applications to tasks that exploit the inherent randomness in quantum theory, such as quantum cryptography.

Quantum Brownian motion model for the stock market

NASA Astrophysics Data System (ADS)

Meng, Xiangyi; Zhang, Jian-Wei; Guo, Hong

2016-06-01

It is believed by the majority today that the efficient market hypothesis is imperfect because of market irrationality. Using the physical concepts and mathematical structures of quantum mechanics, we construct an econophysical framework for the stock market, based on which we analogously map massive numbers of single stocks into a reservoir consisting of many quantum harmonic oscillators and their stock index into a typical quantum open system-a quantum Brownian particle. In particular, the irrationality of stock transactions is quantitatively considered as the Planck constant within Heisenberg's uncertainty relationship of quantum mechanics in an analogous manner. We analyze real stock data of Shanghai Stock Exchange of China and investigate fat-tail phenomena and non-Markovian behaviors of the stock index with the assistance of the quantum Brownian motion model, thereby interpreting and studying the limitations of the classical Brownian motion model for the efficient market hypothesis from a new perspective of quantum open system dynamics.

No extension of quantum theory can have improved predictive power

PubMed Central

Colbeck, Roger; Renner, Renato

2011-01-01

According to quantum theory, measurements generate random outcomes, in stark contrast with classical mechanics. This raises the question of whether there could exist an extension of the theory that removes this indeterminism, as suspected by Einstein, Podolsky and Rosen. Although this has been shown to be impossible, existing results do not imply that the current theory is maximally informative. Here we ask the more general question of whether any improved predictions can be achieved by any extension of quantum theory. Under the assumption that measurements can be chosen freely, we answer this question in the negative: no extension of quantum theory can give more information about the outcomes of future measurements than quantum theory itself. Our result has significance for the foundations of quantum mechanics, as well as applications to tasks that exploit the inherent randomness in quantum theory, such as quantum cryptography. PMID:21811240

Quantum Foundations of Quantum Information

NASA Astrophysics Data System (ADS)

Griffiths, Robert

2009-03-01

The main foundational issue for quantum information is: What is quantum information about? What does it refer to? Classical information typically refers to physical properties, and since classical is a subset of quantum information (assuming the world is quantum mechanical), quantum information should--and, it will be argued, does--refer to quantum physical properties represented by projectors on appropriate subspaces of a quantum Hilbert space. All sorts of microscopic and macroscopic properties, not just measurement outcomes, can be represented in this way, and are thus a proper subject of quantum information. The Stern-Gerlach experiment illustrates this. When properties are compatible, which is to say their projectors commute, Shannon's classical information theory based on statistical correlations extends without difficulty or change to the quantum case. When projectors do not commute, giving rise to characteristic quantum effects, a foundation for the subject can still be constructed by replacing the ``measurement and wave-function collapse'' found in textbooks--an efficient calculational tool, but one giving rise to numerous conceptual difficulties--with a fully consistent and paradox free stochastic formulation of standard quantum mechanics. This formulation is particularly helpful in that it contains no nonlocal superluminal influences; the reason the latter carry no information is that they do not exist.

Quantum market games: implementing tactics via measurements

NASA Astrophysics Data System (ADS)

Pakula, I.; Piotrowski, E. W.; Sladkowski, J.

2006-02-01

A major development in applying quantum mechanical formalism to various fields has been made during the last few years. Quantum counterparts of Game Theory, Economy, as well as diverse approaches to Quantum Information Theory have been found and currently are being explored. Using connections between Quantum Game Theory and Quantum Computations, an application of the universality of a measurement based computation in Quantum Market Theory is presented.

Optically nonlinear energy transfer in light-harvesting dendrimers.

PubMed

Andrews, David L; Bradshaw, David S

2004-08-01

Dendrimeric polymers are the subject of intense research activity geared towards their implementation in nanodevice applications such as energy harvesting systems, organic light-emitting diodes, photosensitizers, low-threshold lasers, and quantum logic elements, etc. A recent development in this area has been the construction of dendrimers specifically designed to exhibit novel forms of optical nonlinearity, exploiting the unique properties of these materials at high levels of photon flux. Starting from a thorough treatment of the underlying theory based on the principles of molecular quantum electrodynamics, it is possible to identify and characterize several optically nonlinear mechanisms for directed energy transfer and energy pooling in multichromophore dendrimers. Such mechanisms fall into two classes: first, those where two-photon absorption by individual donors is followed by transfer of the net energy to an acceptor; second, those where the excitation of two electronically distinct but neighboring donor groups is followed by a collective migration of their energy to a suitable acceptor. Each transfer process is subject to minor dissipative losses. In this paper we describe in detail the balance of factors and the constraints that determines the favored mechanism, which include the excitation statistics, structure of the energy levels, laser coherence factors, chromophore selection rules and architecture, possibilities for the formation of delocalized excitons, spectral overlap, and the overall distribution of donors and acceptors. Furthermore, it transpires that quantum interference between different mechanisms can play an important role. Thus, as the relative importance of each mechanism determines the relevant nanophotonic characteristics, the results reported here afford the means for optimizing highly efficient light-harvesting dendrimer devices. (c) 2004 American Institute of Physics.

Optically nonlinear energy transfer in light-harvesting dendrimers

NASA Astrophysics Data System (ADS)

Andrews, David L.; Bradshaw, David S.

2004-08-01

Dendrimeric polymers are the subject of intense research activity geared towards their implementation in nanodevice applications such as energy harvesting systems, organic light-emitting diodes, photosensitizers, low-threshold lasers, and quantum logic elements, etc. A recent development in this area has been the construction of dendrimers specifically designed to exhibit novel forms of optical nonlinearity, exploiting the unique properties of these materials at high levels of photon flux. Starting from a thorough treatment of the underlying theory based on the principles of molecular quantum electrodynamics, it is possible to identify and characterize several optically nonlinear mechanisms for directed energy transfer and energy pooling in multichromophore dendrimers. Such mechanisms fall into two classes: first, those where two-photon absorption by individual donors is followed by transfer of the net energy to an acceptor; second, those where the excitation of two electronically distinct but neighboring donor groups is followed by a collective migration of their energy to a suitable acceptor. Each transfer process is subject to minor dissipative losses. In this paper we describe in detail the balance of factors and the constraints that determines the favored mechanism, which include the excitation statistics, structure of the energy levels, laser coherence factors, chromophore selection rules and architecture, possibilities for the formation of delocalized excitons, spectral overlap, and the overall distribution of donors and acceptors. Furthermore, it transpires that quantum interference between different mechanisms can play an important role. Thus, as the relative importance of each mechanism determines the relevant nanophotonic characteristics, the results reported here afford the means for optimizing highly efficient light-harvesting dendrimer devices.

Measurements and mathematical formalism of quantum mechanics

NASA Astrophysics Data System (ADS)

Slavnov, D. A.

2007-03-01

A scheme for constructing quantum mechanics is given that does not have Hilbert space and linear operators as its basic elements. Instead, a version of algebraic approach is considered. Elements of a noncommutative algebra (observables) and functionals on this algebra (elementary states) associated with results of single measurements are used as primary components of the scheme. On the one hand, it is possible to use within the scheme the formalism of the standard (Kolmogorov) probability theory, and, on the other hand, it is possible to reproduce the mathematical formalism of standard quantum mechanics, and to study the limits of its applicability. A short outline is given of the necessary material from the theory of algebras and probability theory. It is described how the mathematical scheme of the paper agrees with the theory of quantum measurements, and avoids quantum paradoxes.

Cavity Optomechanics at Millikelvin Temperatures

NASA Astrophysics Data System (ADS)

Meenehan, Sean Michael

The field of cavity optomechanics, which concerns the coupling of a mechanical object's motion to the electromagnetic field of a high finesse cavity, allows for exquisitely sensitive measurements of mechanical motion, from large-scale gravitational wave detection to microscale accelerometers. Moreover, it provides a potential means to control and engineer the state of a macroscopic mechanical object at the quantum level, provided one can realize sufficiently strong interaction strengths relative to the ambient thermal noise. Recent experiments utilizing the optomechanical interaction to cool mechanical resonators to their motional quantum ground state allow for a variety of quantum engineering applications, including preparation of non-classical mechanical states and coherent optical to microwave conversion. Optomechanical crystals (OMCs), in which bandgaps for both optical and mechanical waves can be introduced through patterning of a material, provide one particularly attractive means for realizing strong interactions between high-frequency mechanical resonators and near-infrared light. Beyond the usual paradigm of cavity optomechanics involving isolated single mechanical elements, OMCs can also be fashioned into planar circuits for photons and phonons, and arrays of optomechanical elements can be interconnected via optical and acoustic waveguides. Such coupled OMC arrays have been proposed as a way to realize quantum optomechanical memories, nanomechanical circuits for continuous variable quantum information processing and phononic quantum networks, and as a platform for engineering and studying quantum many-body physics of optomechanical meta-materials. However, while ground state occupancies (that is, average phonon occupancies less than one) have been achieved in OMC cavities utilizing laser cooling techniques, parasitic absorption and the concomitant degradation of the mechanical quality factor fundamentally limit this approach. On the other hand, the high mechanical frequency of these systems allows for the possibility of using a dilution refrigerator to simultaneously achieve low thermal occupancy and long mechanical coherence time by passively cooling the device to the millikelvin regime. This thesis describes efforts to realize the measurement of OMC cavities inside a dilution refrigerator, including the development of fridge-compatible optical coupling schemes and the characterization of the heating dynamics of the mechanical resonator at sub-kelvin temperatures. We will begin by summarizing the theoretical framework used to describe cavity optomechanical systems, as well as a handful of the quantum applications envisioned for such devices. Then, we will present background on the design of the nanobeam OMC cavities used for this work, along with details of the design and characterization of tapered fiber couplers for optical coupling inside the fridge. Finally, we will present measurements of the devices at fridge base temperatures of Tf = 10 mK, using both heterodyne spectroscopy and time-resolved sideband photon counting, as well as detailed analysis of the prospects for future quantum applications based on the observed optically-induced heating.

Attacks on practical quantum key distribution systems (and how to prevent them)

NASA Astrophysics Data System (ADS)

Jain, Nitin; Stiller, Birgit; Khan, Imran; Elser, Dominique; Marquardt, Christoph; Leuchs, Gerd

2016-07-01

With the emergence of an information society, the idea of protecting sensitive data is steadily gaining importance. Conventional encryption methods may not be sufficient to guarantee data protection in the future. Quantum key distribution (QKD) is an emerging technology that exploits fundamental physical properties to guarantee perfect security in theory. However, it is not easy to ensure in practice that the implementations of QKD systems are exactly in line with the theoretical specifications. Such theory-practice deviations can open loopholes and compromise security. Several such loopholes have been discovered and investigated in the last decade. These activities have motivated the proposal and implementation of appropriate countermeasures, thereby preventing future attacks and enhancing the practical security of QKD. This article introduces the so-called field of quantum hacking by summarising a variety of attacks and their prevention mechanisms.

Flexible deep-ultraviolet light-emitting diodes for significant improvement of quantum efficiencies by external bending

NASA Astrophysics Data System (ADS)

Shervin, Shahab; Oh, Seung Kyu; Park, Hyun Jung; Lee, Keon-Hwa; Asadirad, Mojtaba; Kim, Seung-Hwan; Kim, Jeomoh; Pouladi, Sara; Lee, Sung-Nam; Li, Xiaohang; Kwak, Joon Seop; Ryou, Jae-Hyun

2018-03-01

We report a new route to improve quantum efficiencies of AlGaN-based deep-ultraviolet light-emitting diodes (DUV LEDs) using mechanical flexibility of recently developed bendable thin-film structures. Numerical studies show that electronic band structures of AlGaN heterostructures and resulting optical and electrical characteristics of the devices can be significantly modified by external bending through active control of piezoelectric polarization. Internal quantum efficiency is enhanced higher than three times, when the DUV LEDs are moderately bent with concave curvatures. Furthermore, an efficiency droop at high injection currents is mitigated and turn-on voltage of diodes decreases with the same bending condition. The concept of bendable DUV LEDs with a controlled external strain can provide a new path for high-output-power and high-efficiency devices.

High-capacity quantum key distribution via hyperentangled degrees of freedom

NASA Astrophysics Data System (ADS)

Simon, David S.; Sergienko, Alexander V.

2014-06-01

Quantum key distribution (QKD) has long been a promising area for the application of quantum effects in solving real-world problems. However, two major obstacles have stood in the way of its widespread application: low secure key generation rates and short achievable operating distances. In this paper, a new physical mechanism for dealing with the first of these problems is proposed: the interplay between different degrees of freedom in a hyperentangled system (parametric down-conversion) is used to increase the Hilbert space dimension available for key generation while maintaining security. Polarization-based Bell tests provide security checking, while orbital angular momentum (OAM) and total angular momentum (TAM) provide a higher key generation rate. Whether to measure TAM or OAM is decided randomly in each trial. The concurrent noncommutativity of TAM with OAM and polarization provides the physical basis for quantum security. TAM measurements link polarization to OAM, so that if the legitimate participants measure OAM while the eavesdropper measures TAM (or vice-versa), then polarization entanglement is lost, revealing the eavesdropper. In contrast to other OAM-based QKD methods, complex active switching between OAM bases is not required; instead, passive switching by beam splitters combined with much simpler active switching between polarization bases makes implementation at high OAM more practical.

Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes.

PubMed

Quesne, Matthew G; Latifi, Reza; Gonzalez-Ovalle, Luis E; Kumar, Devesh; de Visser, Sam P

2014-01-07

AlkB repair enzymes are important nonheme iron enzymes that catalyse the demethylation of alkylated DNA bases in humans, which is a vital reaction in the body that heals externally damaged DNA bases. Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N(1) -methyladenine fragment by AlkB repair enzymes. Firstly, the initial modelling identified the oxygen binding site of the enzyme. Secondly, the oxygen activation mechanism was investigated and a novel pathway was found, whereby the catalytically active iron(IV)-oxo intermediate in the catalytic cycle undergoes an initial isomerisation assisted by an Arg residue in the substrate binding pocket, which then brings the oxo group in close contact with the methyl group of the alkylated DNA base. This enables a subsequent rate-determining hydrogen-atom abstraction on competitive σ- and π-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained. © 2013 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.