Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Quantum Ensemble Classification: A Sampling-Based Learning Control Approach.

PubMed

Chen, Chunlin; Dong, Daoyi; Qi, Bo; Petersen, Ian R; Rabitz, Herschel

2017-06-01

Quantum ensemble classification (QEC) has significant applications in discrimination of atoms (or molecules), separation of isotopes, and quantum information extraction. However, quantum mechanics forbids deterministic discrimination among nonorthogonal states. The classification of inhomogeneous quantum ensembles is very challenging, since there exist variations in the parameters characterizing the members within different classes. In this paper, we recast QEC as a supervised quantum learning problem. A systematic classification methodology is presented by using a sampling-based learning control (SLC) approach for quantum discrimination. The classification task is accomplished via simultaneously steering members belonging to different classes to their corresponding target states (e.g., mutually orthogonal states). First, a new discrimination method is proposed for two similar quantum systems. Then, an SLC method is presented for QEC. Numerical results demonstrate the effectiveness of the proposed approach for the binary classification of two-level quantum ensembles and the multiclass classification of multilevel quantum ensembles.

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.

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

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.

Future in biomolecular computation

NASA Astrophysics Data System (ADS)

Wimmer, E.

1988-01-01

Large-scale computations for biomolecules are dominated by three levels of theory: rigorous quantum mechanical calculations for molecules with up to about 30 atoms, semi-empirical quantum mechanical calculations for systems with up to several hundred atoms, and force-field molecular dynamics studies of biomacromolecules with 10,000 atoms and more including surrounding solvent molecules. It can be anticipated that increased computational power will allow the treatment of larger systems of ever growing complexity. Due to the scaling of the computational requirements with increasing number of atoms, the force-field approaches will benefit the most from increased computational power. On the other hand, progress in methodologies such as density functional theory will enable us to treat larger systems on a fully quantum mechanical level and a combination of molecular dynamics and quantum mechanics can be envisioned. One of the greatest challenges in biomolecular computation is the protein folding problem. It is unclear at this point, if an approach with current methodologies will lead to a satisfactory answer or if unconventional, new approaches will be necessary. In any event, due to the complexity of biomolecular systems, a hierarchy of approaches will have to be established and used in order to capture the wide ranges of length-scales and time-scales involved in biological processes. In terms of hardware development, speed and power of computers will increase while the price/performance ratio will become more and more favorable. Parallelism can be anticipated to become an integral architectural feature in a range of computers. It is unclear at this point, how fast massively parallel systems will become easy enough to use so that new methodological developments can be pursued on such computers. Current trends show that distributed processing such as the combination of convenient graphics workstations and powerful general-purpose supercomputers will lead to a new style of computing in which the calculations are monitored and manipulated as they proceed. The combination of a numeric approach with artificial-intelligence approaches can be expected to open up entirely new possibilities. Ultimately, the most exciding aspect of the future in biomolecular computing will be the unexpected discoveries.

Advances in quantum simulations of ATPase catalysis in the myosin motor.

PubMed

Kiani, Farooq Ahmad; Fischer, Stefan

2015-04-01

During its contraction cycle, the myosin motor catalyzes the hydrolysis of ATP. Several combined quantum/classical mechanics (QM/MM) studies of this step have been published, which substantially contributed to our thinking about the catalytic mechanism. The methodological difficulties encountered over the years in the simulation of this complex reaction are now understood: (a) Polarization of the protein peptide groups surrounding the highly charged ATP(4-) cannot be neglected. (b) Some unsuspected protein groups need to be treated QM. (c) Interactions with the γ-phosphate versus the β-phosphate favor a concurrent versus a sequential mechanism, respectively. Thus, these practical aspects strongly influence the computed mechanism, and should be considered when studying other catalyzed phosphor-ester hydrolysis reactions, such as in ATPases or GTPases. Copyright © 2015 Elsevier Ltd. All rights reserved.

Bayesics

NASA Astrophysics Data System (ADS)

Skilling, John

2005-11-01

This tutorial gives a basic overview of Bayesian methodology, from its axiomatic foundation through the conventional development of data analysis and model selection to its rôle in quantum mechanics, and ending with some comments on inference in general human affairs. The central theme is that probability calculus is the unique language within which we can develop models of our surroundings that have predictive capability. These models are patterns of belief; there is no need to claim external reality. 1. Logic and probability 2. Probability and inference 3. Probability and model selection 4. Prior probabilities 5. Probability and frequency 6. Probability and quantum mechanics 7. Probability and fundamentalism 8. Probability and deception 9. Prediction and truth

Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.

PubMed

Crespo, Alejandro; Rodriguez-Granillo, Agustina; Lim, Victoria T

2017-01-01

The development and application of quantum mechanics (QM) methodologies in computer- aided drug design have flourished in the last 10 years. Despite the natural advantage of QM methods to predict binding affinities with a higher level of theory than those methods based on molecular mechanics (MM), there are only a few examples where diverse sets of protein-ligand targets have been evaluated simultaneously. In this work, we review recent advances in QM docking and scoring for those cases in which a systematic analysis has been performed. In addition, we introduce and validate a simplified QM/MM expression to compute protein-ligand binding energies. Overall, QMbased scoring functions are generally better to predict ligand affinities than those based on classical mechanics. However, the agreement between experimental activities and calculated binding energies is highly dependent on the specific chemical series considered. The advantage of more accurate QM methods is evident in cases where charge transfer and polarization effects are important, for example when metals are involved in the binding process or when dispersion forces play a significant role as in the case of hydrophobic or stacking interactions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Dealing with indistinguishable particles and their entanglement.

PubMed

Compagno, Giuseppe; Castellini, Alessia; Lo Franco, Rosario

2018-07-13

Here, we discuss a particle-based approach to deal with systems of many identical quantum objects (particles) that never employs labels to mark them. We show that it avoids both methodological problems and drawbacks in the study of quantum correlations associated with the standard quantum mechanical treatment of identical particles. The core of this approach is represented by the multiparticle probability amplitude, whose structure in terms of single-particle amplitudes we derive here by first principles. To characterize entanglement among the identical particles, this new method uses the same notions, such as partial trace, adopted for non-identical ones. We highlight the connection between our approach and second quantization. We also define spin-exchanged multipartite states which contain a generalization of W states to identical particles. We prove that particle spatial overlap plays a role in the distributed entanglement within multipartite systems and is responsible for the appearance of non-local quantum correlations.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Autonomy, explanation, and theoretical values: physicists and chemists on molecular quantum mechanics.

PubMed

Hendry, Robin Findlay

2003-05-01

The emergence of quantum chemistry in the early twentieth century was an international as well as an interdisciplinary affair, involving dialogue between physicists and chemists in Germany, the United States, and Britain. Historians of science have recently documented both the causes and effects of this internationalism and interdisciplinarity. Chemists and physicists involved in the development of quantum chemistry in its first few decades tended to argue for opposing views on acceptable standards of explanation in their field, although the debate did not divide along disciplinary lines. The purpose of this paper is to investigate these different positions, through the methodological reflections of John Clarke Slater, Linus Pauling, and Charles Coulson. Slater tended to argue for quantum-mechanical rigor and the application of fundamental principles as the values guiding models of molecular bonding. Although they were on different sides of the debate between the valence-bond and molecular-orbital approaches, Pauling and Coulson both emphasized the recovery of traditional chemical explanations and systematic explanatory power within chemistry.

A perspective on quantum mechanics calculations in ADMET predictions.

PubMed

Bowen, J Phillip; Güner, Osman F

2013-01-01

Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantum mechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantum mechanics or a combination of quantum mechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

PubMed

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

DESIGN METHODOLOGIES AND TOOLS FOR SINGLE-FLUX QUANTUM LOGIC CIRCUITS

DTIC Science & Technology

2017-10-01

DESIGN METHODOLOGIES AND TOOLS FOR SINGLE-FLUX QUANTUM LOGIC CIRCUITS UNIVERSITY OF SOUTHERN CALIFORNIA OCTOBER 2017 FINAL...SUBTITLE DESIGN METHODOLOGIES AND TOOLS FOR SINGLE-FLUX QUANTUM LOGIC CIRCUITS 5a. CONTRACT NUMBER FA8750-15-C-0203 5b. GRANT NUMBER N/A 5c. PROGRAM...of this project was to investigate the state-of-the-art in design and optimization of single-flux quantum (SFQ) logic circuits, e.g., RSFQ and ERSFQ

Mechanism for excitation-dependent photoluminescence from graphene quantum dots and other graphene oxide derivates: consensus, debates and challenges

NASA Astrophysics Data System (ADS)

Gan, Zhixing; Xu, Hao; Hao, Yanling

2016-04-01

Luminescent nanomaterials, with wide applications in biosensing, bioimaging, illumination and display techniques, have been consistently garnering enormous research attention. In particular, those with wavelength-controllable emissions could be highly beneficial. Carbon nanostructures, including graphene quantum dots (GQDs) and other graphene oxide derivates (GODs), with excitation-dependent photoluminescence (PL), which means their fluorescence color could be tuned simply by changing the excitation wavelength, have attracted lots of interest. However the intrinsic mechanism for the excitation-dependent PL is still obscure and fiercely debated presently. In this review, we attempt to summarize the latest efforts to explore the mechanism, including the quantum confinement effect, surface traps model, giant red-edge effect, edge states model and electronegativity of heteroatom model, as well as the newly developed synergistic model, to seek some clues to unravel the mechanism. Meanwhile the controversial difficulties for each model are further discussed. Besides this, the challenges and potential influences of the synthetic methodology and development of the materials are illustrated extensively to elicit more thought and constructive attempts toward their application.

Inverse problems in quantum chemistry

NASA Astrophysics Data System (ADS)

Karwowski, Jacek

Inverse problems constitute a branch of applied mathematics with well-developed methodology and formalism. A broad family of tasks met in theoretical physics, in civil and mechanical engineering, as well as in various branches of medical and biological sciences has been formulated as specific implementations of the general theory of inverse problems. In this article, it is pointed out that a number of approaches met in quantum chemistry can (and should) be classified as inverse problems. Consequently, the methodology used in these approaches may be enriched by applying ideas and theorems developed within the general field of inverse problems. Several examples, including the RKR method for the construction of potential energy curves, determining parameter values in semiempirical methods, and finding external potentials for which the pertinent Schrödinger equation is exactly solvable, are discussed in detail.

Electrochemical Study and Applications of Selective Electrodeposition of Silver on Quantum Dots.

PubMed

Martín-Yerga, Daniel; Rama, Estefanía Costa; Costa-García, Agustín

2016-04-05

In this work, selective electrodeposition of silver on quantum dots is described. The particular characteristics of the nanostructured silver thus obtained are studied by electrochemical and microscopic techniques. On one hand, quantum dots were found to catalyze the silver electrodeposition, and on the other hand, a strong adsorption between electrodeposited silver and quantum dots was observed, indicated by two silver stripping processes. Nucleation of silver nanoparticles followed different mechanisms depending on the surface (carbon or quantum dots). Voltammetric and confocal microscopy studies showed the great influence of electrodeposition time on surface coating, and high-resolution transmission electron microscopy (HRTEM) imaging confirmed the initial formation of Janus-like Ag@QD nanoparticles in this process. By use of moderate electrodeposition conditions such as 50 μM silver, -0.1 V, and 60 s, the silver was deposited only on quantum dots, allowing the generation of localized nanostructured electrode surfaces. This methodology can also be employed for sensing applications, showing a promising ultrasensitive electrochemical method for quantum dot detection.

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.

Current algebra, statistical mechanics and quantum models

NASA Astrophysics Data System (ADS)

Vilela Mendes, R.

2017-11-01

Results obtained in the past for free boson systems at zero and nonzero temperatures are revisited to clarify the physical meaning of current algebra reducible functionals which are associated to systems with density fluctuations, leading to observable effects on phase transitions. To use current algebra as a tool for the formulation of quantum statistical mechanics amounts to the construction of unitary representations of diffeomorphism groups. Two mathematical equivalent procedures exist for this purpose. One searches for quasi-invariant measures on configuration spaces, the other for a cyclic vector in Hilbert space. Here, one argues that the second approach is closer to the physical intuition when modelling complex systems. An example of application of the current algebra methodology to the pairing phenomenon in two-dimensional fermion systems is discussed.

A Cartoon in One Dimension of the Hydrogen Molecular Ion

ERIC Educational Resources Information Center

Dutta, Sourav; Ganguly, Shreemoyee; Dutta-Roy, Binayak

2008-01-01

To illustrate the basic methodology involved in the quantum mechanics of molecules, a one-dimensional caricature of the hydrogen molecular ion (H[superscript +][subscript 2]) is presented, which is exactly solvable, in the Born-Oppenheimer approximation, in terms of elementary functions. The purpose of the exercise is to elucidate in a simple…

Observation of quantum oscillation of work function in ultrathin-metal/semiconductor junctions

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

Takhar, Kuldeep; Meer, Mudassar; Khachariya, Dolar

2015-09-15

Quantization in energy level due to confinement is generally observed for semiconductors. This property is used for various quantum devices, and it helps to improve the characteristics of conventional devices. Here, the authors have demonstrated the quantum size effects in ultrathin metal (Ni) layers sandwiched between two large band-gap materials. The metal work function is found to oscillate as a function of its thickness. The thermionic emission current bears the signature of the oscillating work function, which has a linear relationship with barrier heights. This methodology allows direct observation of quantum oscillations in metals at room temperature using a Schottkymore » diode and electrical measurements using source-measure-units. The observed phenomena can provide additional mechanism to tune the barrier height of metal/semiconductor junctions, which are used for various electronic devices.« less

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

PubMed Central

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

2014-01-01

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

QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.

PubMed

Dyekjaer, Jane Dannow; Jónsdóttir, Svava Osk

2004-01-22

Quantitative Structure-Property Relationships (QSPR) have been developed for a series of monosaccharides, including the physical properties of partial molar heat capacity, heat of solution, melting point, heat of fusion, glass-transition temperature, and solid state density. The models were based on molecular descriptors obtained from molecular mechanics and quantum chemical calculations, combined with other types of descriptors. Saccharides exhibit a large degree of conformational flexibility, therefore a methodology for selecting the energetically most favorable conformers has been developed, and was used for the development of the QSPR models. In most cases good correlations were obtained for monosaccharides. For five of the properties predictions were made for disaccharides, and the predicted values for the partial molar heat capacities were in excellent agreement with experimental values.

A review on single photon sources in silicon carbide.

PubMed

Lohrmann, A; Johnson, B C; McCallum, J C; Castelletto, S

2017-03-01

This paper summarizes key findings in single-photon generation from deep level defects in silicon carbide (SiC) and highlights the significance of these individually addressable centers for emerging quantum applications. Single photon emission from various defect centers in both bulk and nanostructured SiC are discussed as well as their formation and possible integration into optical and electrical devices. The related measurement protocols, the building blocks of quantum communication and computation network architectures in solid state systems, are also summarized. This includes experimental methodologies developed for spin control of different paramagnetic defects, including the measurement of spin coherence times. Well established doping, and micro- and nanofabrication procedures for SiC may allow the quantum properties of paramagnetic defects to be electrically and mechanically controlled efficiently. The integration of single defects into SiC devices is crucial for applications in quantum technologies and we will review progress in this direction.

A software methodology for compiling quantum programs

NASA Astrophysics Data System (ADS)

Häner, Thomas; Steiger, Damian S.; Svore, Krysta; Troyer, Matthias

2018-04-01

Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a software architecture for compiling quantum programs from a high-level language program to hardware-specific instructions. We describe the necessary layers of abstraction and their differences and similarities to classical layers of a computer-aided design flow. For each layer of the stack, we discuss the underlying methods for compilation and optimization. Our software methodology facilitates more rapid innovation among quantum algorithm designers, quantum hardware engineers, and experimentalists. It enables scalable compilation of complex quantum algorithms and can be targeted to any specific quantum hardware implementation.

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH- in Water

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

Yin, Hongyun; Wang, Dunyou; Valiev, Marat

2011-11-03

The SN2 mechanism for the reaction of CH3Cl + OH- in aqueous solution was investigated using combined quantum mechanical and molecular mechanics methodology. We analyzed structures of reactant, transition and product states along the reaction pathway. The free energy profile was calculated using the multi-layered representation with the DFT and CCSD(T) level of theory for the quantum-mechanical description of the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process. We find that solvation energy contribution raises the reaction barrier by ~18.9 kcal/mol and the reaction free energy by ~24.5 kcal/mol. The presencemore » of the solvent also induces perturbations in the electronic structure of the solute leading to an increase of 3.5 kcal/mol for the reaction barrier and a decrease of 5.6 kcal/mol for the reaction free energy respectively. Combining the results of two previous calculation results on CHCl3 + OH- and CH2Cl2 + OH- reactions in water, we demonstrate that increase in the chlorination of the methyl group (from CH3Cl to CHCl3) is accompanied by the decrease in the free energy reaction barrier, with the CH3Cl + OH- having the largest barrier among the three reactions.« less

Photoluminescence emission from GaAs nanodisks in GaAs/AlGaAs nanopillar arrays fabricated by neutral beam etching

NASA Astrophysics Data System (ADS)

Ohori, Daisuke; Fukuyama, Atsuhiko; Sakai, Kentaro; Higo, Akio; Thomas, Cedric; Samukawa, Seiji; Ikari, Tetsuo

2017-05-01

GaAs quantum nanodisks (QNDs) in nanopillar (NP) arrays are considered to be an attractive candidate for photonic device applications. We report a damageless fabrication technique that can be used to produce large-area lattice-matched GaAs/AlGaAs heterostructure NP arrays through the use of a bio-template and neutral beam etching. We have successfully realized GaAs QNDs in NPs owing to nanoscale iron oxide masks included in poly(ethylene glycol)-decorated ferritin protein shells. We observed for first time the photoluminescence emission from as-etched GaAs QNDs and confirmed quantum confinement by quantum mechanical calculation. Our methodology is vital for high-efficiency pillar-based optoelectronic devices such as NP laser diodes.

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

PubMed

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

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

Students' flexible use of ontologies and the value of tentative reasoning: Examples of conceptual understanding in three canonical topics of quantum mechanics

NASA Astrophysics Data System (ADS)

Hoehn, Jessica R.; Finkelstein, Noah D.

2018-06-01

As part of a research study on student reasoning in quantum mechanics, we examine students' use of ontologies, or the way students' categorically organize entities they are reasoning about. In analyzing three episodes of focus group discussions with modern physics students, we present evidence of the dynamic nature of ontologies, and refine prior theoretical frameworks for thinking about dynamic ontologies. We find that in a given reasoning episode ontologies can be dynamic in construction (referring to when the reasoner constructs the ontologies) or application (referring to which ontologies are applied in a given reasoning episode). In our data, we see instances of students flexibly switching back and forth between parallel stable structures as well as constructing and negotiating new ontologies in the moment. Methodologically, we use a collective conceptual blending framework as an analytic tool for capturing student reasoning in groups. In this research, we value the messiness of student reasoning and argue that reasoning in a tentative manner can be productive for students learning quantum mechanics. As such, we shift away from a binary view of student learning which sees students as either having the correct answer or not.

Identifying a cooperative control mechanism between an applied field and the environment of open quantum systems

NASA Astrophysics Data System (ADS)

Gao, Fang; Rey-de-Castro, Roberto; Wang, Yaoxiong; Rabitz, Herschel; Shuang, Feng

2016-05-01

Many systems under control with an applied field also interact with the surrounding environment. Understanding the control mechanisms has remained a challenge, especially the role played by the interaction between the field and the environment. In order to address this need, here we expand the scope of the Hamiltonian-encoding and observable-decoding (HE-OD) technique. HE-OD was originally introduced as a theoretical and experimental tool for revealing the mechanism induced by control fields in closed quantum systems. The results of open-system HE-OD analysis presented here provide quantitative mechanistic insights into the roles played by a Markovian environment. Two model open quantum systems are considered for illustration. In these systems, transitions are induced by either an applied field linked to a dipole operator or Lindblad operators coupled to the system. For modest control yields, the HE-OD results clearly show distinct cooperation between the dynamics induced by the optimal field and the environment. Although the HE-OD methodology introduced here is considered in simulations, it has an analogous direct experimental formulation, which we suggest may be applied to open systems in the laboratory to reveal mechanistic insights.

A quantum mechanics-based approach to model incident-induced dynamic driver behavior

NASA Astrophysics Data System (ADS)

Sheu, Jiuh-Biing

2008-08-01

A better understanding of the psychological factors influencing drivers, and the resulting driving behavior responding to incident-induced lane traffic phenomena while passing by an incident site is vital to the improvement of road safety. This paper presents a microscopic driver behavior model to explain the dynamics of the instantaneous driver decision process under lane-blocking incidents on adjacent lanes. The proposed conceptual framework decomposes the corresponding driver decision process into three sequential phases: (1) initial stimulus, (2) glancing-around car-following, and (3) incident-induced driving behavior. The theorem of quantum mechanics in optical flows is applied in the first phase to explain the motion-related perceptual phenomena while vehicles approach the incident site in adjacent lanes, followed by the incorporation of the effect of quantum optical flows in modeling the induced glancing-around car-following behavior in the second phase. Then, an incident-induced driving behavior model is formulated to reproduce the dynamics of driver behavior conducted in the process of passing by an incident site in the adjacent lanes. Numerical results of model tests using video-based incident data indicate the validity of the proposed traffic behavior model in analyzing the incident-induced lane traffic phenomena. It is also expected that such a proposed quantum-mechanics based methodology can throw more light if applied to driver psychology and response in anomalous traffic environments in order to improve road safety.

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

PubMed

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

2018-01-17

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

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

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

Cotton, Stephen J.; Miller, William H., E-mail: millerwh@berkeley.edu

A recently described symmetrical windowing methodology [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to the Meyer-Miller [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] model for the electronic degrees of freedom in electronically non-adiabatic dynamics. Results generated using this classical approach are observed to be in very good agreement with accurate quantum mechanical results for a variety of test applications, including problems where coherence effects are significant such as the challenging asymmetric spin-boson system.

How to think about indiscernible particles

NASA Astrophysics Data System (ADS)

Giglio, Daniel Joseph

Permutation symmetries which arise in quantum mechanics pose an intriguing problem. It is not clear that particles which exhibit permutation symmetries (i.e. particles which are indiscernible, meaning that they can be swapped with each other without this yielding a new physical state) qualify as "objects" in any reasonable sense of the term. One solution to this puzzle, which I attribute to W.V. Quine, would have us eliminate such particles from our ontology altogether in order to circumvent the metaphysical vexations caused by permutation symmetries. In this essay I argue that Quine's solution is too rash, and in its place I suggest a novel solution based on altering some of the language of quantum mechanics. Before launching into the technical details of indiscernible particles, however, I begin this essay with some remarks on the methodology -- instrumentalism -- which motivates my arguments.

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

Numerical characteristics of quantum computer simulation

NASA Astrophysics Data System (ADS)

Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

2016-12-01

The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

Artificial Intelligence and Virology - quo vadis

PubMed Central

Shapshak, Paul; Somboonwit, Charurut; Sinnott, John T.

2017-01-01

Artificial Intelligence (AI), robotics, co-robotics (cobots), quantum computers (QC), include surges of scientific endeavor to produce machines (mechanical and software) among numerous types and constructions that are accelerating progress to defeat infectious diseases. There is a plethora of additional applications and uses of these methodologies and technologies for the understanding of biomedicine through bioinformation discovery. Therefore, we briefly outline the use of such techniques in virology. PMID:29379259

Artificial Intelligence and Virology - quo vadis.

PubMed

Shapshak, Paul; Somboonwit, Charurut; Sinnott, John T

2017-01-01

Artificial Intelligence (AI), robotics, co-robotics (cobots), quantum computers (QC), include surges of scientific endeavor to produce machines (mechanical and software) among numerous types and constructions that are accelerating progress to defeat infectious diseases. There is a plethora of additional applications and uses of these methodologies and technologies for the understanding of biomedicine through bioinformation discovery. Therefore, we briefly outline the use of such techniques in virology.

Is Knowledge of Physical Reality Still Kantian? Some Remarks About the Transcendental Character of Loop Quantum Gravity

NASA Astrophysics Data System (ADS)

Laino, Luigi

2018-06-01

In the following paper, the author will try to test the meaning of the transcendental approach in respect of the inner changes implied by the idea of quantum gravity. He will firstly describe the basic methodological Kant's aim, viz. the grounding of a meta-science of physics as the a priori corpus of physical knowledge. After that, he will take into account the problematic physical and philosophical relationship between the theory of relativity and the quantum mechanics; in showing how the elementary ontological and epistemological assumptions of experience result to be changed within them, he will also show the further modifications occurred in the development of the loop quantum gravity. He will particularly focus on the tough problem of the relationship space-matter, in order to settle the decisive question about the possibility of keeping a transcendental approach in the light of quantum gravity. He will positively answer by recalling Cassirer's theory of the invariants of experience, although he will also add some problematic issues arising from the new physical context.

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

PubMed Central

Hong, Seokjun; Lee, Minjae; Kwon, Yeong-Dae; Cho, Dong-il "Dan"; Kim, Taehyun

2017-01-01

Ions trapped in a quadrupole Paul trap have been considered one of the strong physical candidates to implement quantum information processing. This is due to their long coherence time and their capability to manipulate and detect individual quantum bits (qubits). In more recent years, microfabricated surface ion traps have received more attention for large-scale integrated qubit platforms. This paper presents a microfabrication methodology for ion traps using micro-electro-mechanical system (MEMS) technology, including the fabrication method for a 14 µm-thick dielectric layer and metal overhang structures atop the dielectric layer. In addition, an experimental procedure for trapping ytterbium (Yb) ions of isotope 174 (174Yb+) using 369.5 nm, 399 nm, and 935 nm diode lasers is described. These methodologies and procedures involve many scientific and engineering disciplines, and this paper first presents the detailed experimental procedures. The methods discussed in this paper can easily be extended to the trapping of Yb ions of isotope 171 (171Yb+) and to the manipulation of qubits. PMID:28872137

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Kwak, Dolhan (Technical Monitor)

2000-01-01

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Perspective: Quantum mechanical methods in biochemistry and biophysics.

PubMed

Cui, Qiang

2016-10-14

In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies.

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.

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

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

Niquet, Yann-Michel, E-mail: yniquet@cea.fr; Nguyen, Viet-Hung; Duchemin, Ivan

2014-02-07

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue thatmore » this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.« less

Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein

NASA Astrophysics Data System (ADS)

Schubert, Alexander; Falvo, Cyril; Meier, Christoph

2016-08-01

We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the "surfaces" for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

PubMed

Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

2014-03-11

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Toward a new culture in verified quantum operations

NASA Astrophysics Data System (ADS)

Flammia, Steve

Measuring error rates of quantum operations has become an indispensable component in any aspiring platform for quantum computation. As the quality of controlled quantum operations increases, the demands on the accuracy and precision with which we measure these error rates also grows. However, well-meaning scientists that report these error measures are faced with a sea of non-standardized methodologies and are often asked during publication for only coarse information about how their estimates were obtained. Moreover, there are serious incentives to use methodologies and measures that will continually produce numbers that improve with time to show progress. These problems will only get exacerbated as our typical error rates go from 1 in 100 to 1 in 1000 or less. This talk will survey existing challenges presented by the current paradigm and offer some suggestions for solutions than can help us move toward fair and standardized methods for error metrology in quantum computing experiments, and towards a culture that values full disclose of methodologies and higher standards for data analysis.

Creativity and Quantum Physics: a New World View Unifying Current Theories of Creativity and Pointing Toward New Research Methodologies.

NASA Astrophysics Data System (ADS)

McCarthy, Kimberly Ann

1990-01-01

Divisions in definitions of creativity have centered primarily on the working definition of discontinuity and the inclusion of intrinsic features such as unconscious processing and intrinsic motivation and reinforcement. These differences generally result from Cohen's two world views underlying theories of creativity: Organismic, oriented toward holism; or mechanistic, oriented toward cause-effect reductionism. The quantum world view is proposed which theoretically and empirically unifies organismic and mechanistic elements of creativity. Based on Goswami's Idealistic Interpretation of quantum physics, the quantum view postulates the mind -brain as consisting of both classical and quantum structures and functions. The quantum domain accesses the transcendent order through coherent superpositions (a state of potentialities), while the classical domain performs the function of measuring apparatus through amplifying and recording the result of the collapse of the pure mental state. A theoretical experiment, based on the 1980 Marcel study of conscious and unconscious word-sense disambiguation, is conducted which compares the predictions of the quantum model with those of the 1975 Posner and Snyder Facilitation and Inhibition model. Each model agrees that while conscious access to information is limited, unconscious access is unlimited. However, each model differently defines the connection between these states: The Posner model postulates a central processing mechanism while the quantum model postulates a self-referential consciousness. Consequently, the two models predict differently. The strength of the quantum model lies in its ability to distinguish between classical and quantum definitions of discontinuity, as well as clarifying the function of consciousness, without added assumptions or ad-hoc analysis: Consciousness is an essential, valid feature of quantum mechanisms independent of the field of cognitive psychology. According to the quantum model, through a cycle of conscious and unconscious processing, various contexts are accessed, specifically, coherent superposition states and the removal of the subject-object dichotomy in unconscious processing. Coupled with a high tolerance for ambiguity, the individual has access not only to an increased quantity of information, but is exposed to this information in the absence of a self-referential or biased context, the result of which is an increase in creative behavior.

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

PubMed

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Retrocausation Or Extant Indefinite Reality?

NASA Astrophysics Data System (ADS)

Houtkooper, Joop M.

2006-10-01

The possibility of retrocausation has been considered to explain the occurrence of anomalous phenomena in which the ostensible effects are preceded by their causes. A scrutiny of both experimental methodology and the experimental data is called for. A review of experimental data reveals the existence of such effects to be a serious possibility. The experimental methodology entails some conceptual difficulties, these depending on the underlying assumptions about the effects. A major point is an ambiguity between anomalous acquisition of information and retrocausation in exerted influences. A unifying theory has been proposed, based upon the fundamental randomness of quantum mechanics. Quantum mechanical randomness may be regarded as a tenacious phenomenon, that apparently is only resolved by the human observer of the random variable in question. This has led to the "observational theory" of anomalous phenomena, which is based upon the assumption that the preference of a motivated observer is able to interact with the extant indefinite random variable that is being observed. This observational theory has led to a novel prediction, which has been corroborated in experiments. Moreover, different classes of anomalous phenomena can be explained by the same basic mechanism. This foregoes retroactive causation, but, instead, requires that macroscopic physical variables remain in a state of indefinite reality and thus remain influenceable by mental efforts until these are observed. More work is needed to discover the relevant psychological and neurophysiological variables involved in effective motivated observation. Besides these practicalities, the fundamentals still have some interesting loose ends.

Development of high performance scientific components for interoperability of computing packages

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

Gulabani, Teena Pratap

2008-01-01

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achievedmore » by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components. Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications.« less

Dissipative NEGF methodology to treat short range Coulomb interaction: Current through a 1D nanostructure.

PubMed

Martinez, Antonio; Barker, John R; Di Prieto, Riccardo

2018-06-13

A methodology describing Coulomb blockade in the Non-equilibrium Green Function formalism is presented. We carried out ballistic and dissipative simulations through a 1D quantum dot using an Einstein phonon model. Inelastic phonons with different energies have been considered. The methodology incorporates the short-range Coulomb interaction between two electrons through the use of a two-particle Green's function. Unlike previous work, the quantum dot has spatial resolution i.e. it is not just parameterized by the energy level and coupling constants of the dot. Our method intends to describe the effect of electron localization while maintaining an open boundary or extended wave function. The formalism conserves the current through the nanostructure. A simple 1D model is used to explain the increase of mobility in semi-crystalline polymers as a function of the electron concentration. The mechanism suggested is based on the lifting of energy levels into the transmission window as a result of the local electron-electron repulsion inside a crystalline domain. The results are aligned with recent experimental findings. Finally, as a proof of concept, we present a simulation of a low temperature resonant structure showing the stability diagram in the Coulomb blockade regime. . © 2018 IOP Publishing Ltd.

Zweideutigkeit about "Zweideutigkeit": Sommerfeld, Pauli, and the methodological origins of quantum mechanics

NASA Astrophysics Data System (ADS)

Seth, Suman

In early 1925, Wolfgang Pauli (1900-1958) published the paper for which he is now most famous and for which he received the Nobel Prize in 1945. The paper detailed what we now know as his "exclusion principle." This essay situates the work leading up to Pauli's principle within the traditions of the "Sommerfeld School," led by Munich University's renowned theorist and teacher, Arnold Sommerfeld (1868-1951). Offering a substantial corrective to previous accounts of the birth of quantum mechanics, which have tended to sideline Sommerfeld's work, it is suggested here that both the method and the content of Pauli's paper drew substantially on the work of the Sommerfeld School in the early 1920s. Part One describes Sommerfeld's turn away from a faith in the power of model-based (modellmässig) methods in his early career towards the use of a more phenomenological emphasis on empirical regularities (Gesetzmässigkeiten) during precisely the period that both Pauli and Werner Heisenberg (1901-1976), among others, were his students. Part two delineates the importance of Sommerfeld's phenomenology to Pauli's methods in the exclusion principle paper, a paper that also eschewed modellmässig approaches in favour of a stress on Gesetzmässigkeiten. In terms of content, a focus on Sommerfeld's work reveals the roots of Pauli's understanding of the fundamental Zweideutigkeit (ambiguity) involving the quantum number of electrons within the atom. The conclusion points to the significance of these results to an improved historical understanding of the origin of aspects of Heisenberg's 1925 paper on the "Quantum-theoretical Reformulation (Umdeutung) of Kinematical and Mechanical Relations."

Computational Photophysics in the Presence of an Environment

NASA Astrophysics Data System (ADS)

Nogueira, Juan J.; González, Leticia

2018-04-01

Most processes triggered by ultraviolet (UV) or visible (vis) light in nature take place in complex biological environments. The first step in these photophysical events is the excitation of the absorbing system or chromophore to an electronically excited state. Such an excitation can be monitored by the UV-vis absorption spectrum. A precise calculation of the UV-vis spectrum of a chromophore embedded in an environment is a challenging task that requires the consideration of several ingredients, besides an accurate electronic-structure method for the excited states. Two of the most important are an appropriate description of the interactions between the chromophore and the environment and accounting for the vibrational motion of the whole system. In this contribution, we review the most common theoretical methodologies to describe the environment (including quantum mechanics/continuum and quantum mechanics/molecular mechanics models) and to account for vibrational sampling (including Wigner sampling and molecular dynamics). Further, we illustrate in a series of examples how the lack of these ingredients can lead to a wrong interpretation of the electronic features behind the UV-vis absorption spectrum.

Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase.

PubMed

Georgieva, Polina; Himo, Fahmi

2010-06-01

Quantum chemical cluster models of enzyme active sites are today an important and powerful tool in the study of various aspects of enzymatic reactivity. This methodology has been applied to a wide spectrum of reactions and many important mechanistic problems have been solved. Herein, we report a systematic study of the reaction mechanism of the histone lysine methyltransferase (HKMT) SET7/9 enzyme, which catalyzes the methylation of the N-terminal histone tail of the chromatin structure. In this study, HKMT SET7/9 serves as a representative case to examine the modeling approach for the important class of methyl transfer enzymes. Active site models of different sizes are used to evaluate the methodology. In particular, the dependence of the calculated energies on the model size, the influence of the dielectric medium, and the particular choice of the dielectric constant are discussed. In addition, we examine the validity of some technical aspects, such as geometry optimization in solvent or with a large basis set, and the use of different density functional methods. Copyright 2010 Wiley Periodicals, Inc.

Defect formation during chlorine-based dry etching and their effects on the electronic and structural properties of InP/InAsP quantum wells

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

Landesman, Jean-Pierre, E-mail: jean-pierre.landesman@univ-rennes1.fr; Jiménez, Juan; Torres, Alfredo

The general objective is the investigation of the defects formed by dry etching tools such as those involved in the fabrication of photonic devices with III–V semiconductors. Emphasis is put on plasma exposures with chlorine-based chemistries. In addition to identifying these defects and describing their effects on the electro-optic and structural properties, the long-term target would be to predict the impact on the parameters of importance for photonic devices, and possibly include these predictions in their design. The work is first centered on explaining the experimental methodology. This methodology starts with the design and growth of a quantum well structuremore » on indium phosphide, including ternary indium arsenide/phosphide quantum wells with graded arsenic/phosphor composition. These samples have then been characterized by luminescence methods (photo- and cathodoluminescence), high-resolution transmission electron microscopy, and secondary ion mass spectrometry. As one of the parameters of importance in this study, the authors have also included the doping level. The samples have been exposed to the etching plasmas for “short” durations that do not remove completely the quantum wells, but change their optical signature. No masking layer with lithographic features was involved as this work is purely oriented to study the interaction between the plasma and the samples. A significant difference in the luminescence spectra of the as-grown undoped and doped samples is observed. A mechanism describing the effect of the built-in electric field appearing as a consequence of the doping profile is proposed. This mechanism involves quantum confined Stark effect and electric-field induced carrier escape from the quantum wells. In the following part, the effects of exposure to various chlorine-based plasmas were explored. Differences are again observed between the undoped and doped samples, especially for chemistries containing silicon tetrachloride. Secondary ion mass spectrometry indicates penetration of chlorine in the structures. Transmission electron microscopy is used to characterize the quantum well structure before and after plasma bombardment. By examining carefully the luminescence spectral properties, the authors could demonstrate the influence of the etching plasmas on the built-in electric field (in the case of doped samples), and relate it to some ionic species penetrating the structures. Etching plasmas involving both chlorine and nitrogen have also been studied. The etching rate for these chemistries is much slower than for some of the silicon tetrachloride based chemistries. Their effects on the samples are also very different, showing much reduced effect on the built-in electric field (for the doped samples), but significant blue-shifts of the luminescence peaks that the authors attributed to the penetration of nitrogen in the structures. Nitrogen, in interstitial locations, induces mechanical compressive stress that accounts for the blue-shifts. Finally, from the comparison between secondary ion mass spectrometry and luminescence spectra, the authors suggest some elements for a general mechanism involved in the etching by chloride-chemistries, in which a competition takes place between the species at the surface, active for the etching mechanism, and the species that penetrate the structure, lost for the etching process, but relevant in terms of impact on the electro-optic and structural features of the exposed materials.« less

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.

Nuclear magnetic resonance studies of quadrupolar nuclei and dipolar field effects

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

Urban, Jeffry Todd

Experimental and theoretical research conducted in two areas in the field of nuclear magnetic resonance (NMR) spectroscopy is presented: (1) studies of the coherent quantum-mechanical control of the angular momentum dynamics of quadrupolar (spin I > 1/2) nuclei and its application to the determination of molecular structure; and (2) applications of the long-range nuclear dipolar field to novel NMR detection methodologies.The dissertation is organized into six chapters. The first two chapters and associated appendices are intended to be pedagogical and include an introduction to the quantum mechanical theory of pulsed NMR spectroscopy and the time dependent theory of quantum mechanics.more » The third chapter describes investigations of the solid-state multiple-quantum magic angle spinning (MQMAS) NMR experiment applied to I = 5/2 quadrupolar nuclei. This work reports the use of rotary resonance-matched radiofrequency irradiation for sensitivity enhancement of the I = 5/2 MQMAS experiment. These experiments exhibited certain selective line narrowing effects which were investigated theoretically.The fourth chapter extends the discussion of multiple quantum spectroscopy of quadrupolar nuclei to a mostly theoretical study of the feasibility of enhancing the resolution of nitrogen-14 NMR of large biomolecules in solution via double-quantum spectroscopy. The fifth chapter continues to extend the principles of multiple quantum NMR spectroscopy of quadrupolar nuclei to make analogies between experiments in NMR/nuclear quadrupolar resonance (NQR) and experiments in atomic/molecular optics (AMO). These analogies are made through the Hamiltonian and density operator formalism of angular momentum dynamics in the presence of electric and magnetic fields.The sixth chapter investigates the use of the macroscopic nuclear dipolar field to encode the NMR spectrum of an analyte nucleus indirectly in the magnetization of a sensor nucleus. This technique could potentially serve as an encoding module for the recently developed NMR remote detection experiment. The feasibility of using hyperpolarized xenon-129 gas as a sensor is discussed. This work also reports the use of an optical atomic magnetometer to detect the nuclear magnetization of Xe-129 gas, which has potential applicability as a detection module for NMR remote detection experiments.« less

Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

NASA Astrophysics Data System (ADS)

Smith, Brendan; Akimov, Alexey V.

2018-04-01

A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

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.

Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein

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

Schubert, Alexander, E-mail: schubert@irsamc.ups-tlse.fr; Meier, Christoph; Falvo, Cyril

2016-08-07

We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking themore » molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.« less

Colloidal silicon quantum dots: synthesis and luminescence tuning from the near-UV to the near-IR range

PubMed Central

Ghosh, Batu; Shirahata, Naoto

2014-01-01

This review describes a series of representative synthesis processes, which have been developed in the last two decades to prepare silicon quantum dots (QDs). The methods include both top-down and bottom-up approaches, and their methodological advantages and disadvantages are presented. Considerable efforts in surface functionalization of QDs have categorized it into (i) a two-step process and (ii) in situ surface derivatization. Photophysical properties of QDs are summarized to highlight the continuous tuning of photoluminescence color from the near-UV through visible to the near-IR range. The emission features strongly depend on the silicon nanostructures including QD surface configurations. Possible mechanisms of photoluminescence have been summarized to ascertain the future challenges toward industrial use of silicon-based light emitters. PMID:27877634

Possibilities of the free-complement methodology for solving the Schrödinger equation of atoms and molecules

NASA Astrophysics Data System (ADS)

Nakatsuji, Hiroshi

Chemistry is a science of complex subjects that occupy this universe and biological world and that are composed of atoms and molecules. Its essence is diversity. However, surprisingly, whole of this science is governed by simple quantum principles like the Schrödinger and the Dirac equations. Therefore, if we can find a useful general method of solving these quantum principles under the fermionic and/or bosonic constraints accurately in a reasonable speed, we can replace somewhat empirical methodologies of this science with purely quantum theoretical and computational logics. This is the purpose of our series of studies - called ``exact theory'' in our laboratory. Some of our documents are cited below. The key idea was expressed as the free complement (FC) theory (originally called ICI theory) that was introduced to solve the Schrödinger and Dirac equations analytically. For extending this methodology to larger systems, order N methodologies are essential, but actually the antisymmetry constraints for electronic wave functions become big constraints. Recently, we have shown that the antisymmetry rule or `dogma' can be very much relaxed when our subjects are large molecular systems. In this talk, I want to present our recent progress in our FC methodology. The purpose is to construct ``predictive quantum chemistry'' that is useful in chemical and physical researches and developments in institutes and industries

Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology.

PubMed

Santoro, Stefano; Kalek, Marcin; Huang, Genping; Himo, Fahmi

2016-05-17

Quantum chemical techniques today are indispensable for the detailed mechanistic understanding of catalytic reactions. The development of modern density functional theory approaches combined with the enormous growth in computer power have made it possible to treat quite large systems at a reasonable level of accuracy. Accordingly, quantum chemistry has been applied extensively to a wide variety of catalytic systems. A huge number of problems have been solved successfully, and vast amounts of chemical insights have been gained. In this Account, we summarize some of our recent work in this field. A number of examples concerned with transition metal-catalyzed reactions are selected, with emphasis on reactions with various kinds of selectivities. The discussed cases are (1) copper-catalyzed C-H bond amidation of indoles, (2) iridium-catalyzed C(sp(3))-H borylation of chlorosilanes, (3) vanadium-catalyzed Meyer-Schuster rearrangement and its combination with aldol- and Mannich-type additions, (4) palladium-catalyzed propargylic substitution with phosphorus nucleophiles, (5) rhodium-catalyzed 1:2 coupling of aldehydes and allenes, and finally (6) copper-catalyzed coupling of nitrones and alkynes to produce β-lactams (Kinugasa reaction). First, the methodology adopted in these studies is presented briefly. The electronic structure method in the great majority of these kinds of mechanistic investigations has for the last two decades been based on density functional theory. In the cases discussed here, mainly the B3LYP functional has been employed in conjunction with Grimme's empirical dispersion correction, which has been shown to improve the calculated energies significantly. The effect of the surrounding solvent is described by implicit solvation techniques, and the thermochemical corrections are included using the rigid-rotor harmonic oscillator approximation. The reviewed examples are chosen to illustrate the usefulness and versatility of the adopted methodology in solving complex problems and proposing new detailed reaction mechanisms that rationalize the experimental findings. For each of the considered reactions, a consistent mechanism is presented, the experimentally observed selectivities are reproduced, and their sources are identified. Reproducing selectivities requires high accuracy in computing relative transition state energies. As demonstrated by the results summarized in this Account, this accuracy is possible with the use of the presented methodology, benefiting of course from a large extent of cancellation of systematic errors. It is argued that as the employed models become larger, the number of rotamers and isomers that have to be considered for every stationary point increases and a careful assessment of their energies is therefore necessary in order to ensure that the lowest energy conformation is located. This issue constitutes a bottleneck of the investigation in some cases and is particularly important when analyzing selectivities, since small energy differences need to be reproduced.

Theoretical determination of chemical rate constants using novel time-dependent methods

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.

1994-01-01

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

`Shut The Front Door!':. Obviating the Challenge of Large-Scale Extra Dimensions and Psychophysical Bridging

NASA Astrophysics Data System (ADS)

Amoroso, Richard L.

2013-09-01

Physics has been slowly and reluctantly beginning to address the role and fundamental basis of the `observer' which has until now also been considered metaphysical and beyond the mandate of empirical rigor. It is suggested that the fundamental premise of the currently dominant view of `Cognitive Theory' - "Mind Equals Brain" is erroneous; and the associated belief that the `Planck scale, `the so-called basement level of reality', as an appropriate arena from which to model psycho-physical bridging is also in error. In this paper we delineate a simple, inexpensive experimental design to `crack the so-called cosmic egg' thereby opening the door to largescale extra dimensions (LSXD) tantamount to the regime of the unified field and thus awareness. The methodology surmounts the quantum uncertainty principle in a manner violating Quantum Electrodynamics, (QED), a cornerstone of modern theoretical physics, by spectrographic analysis of newly theorized Tight-Bound State (TBS) Bohr orbits in `continuous-state' transition frequencies of atomic hydrogen. If one wonders why QED violation in the spectra of atomic hydrogen relates to solving the mind-body (observer) problem; consider this a 1st wrench in a forthcoming tool box of Unified Field Mechanics, UF that will soon enough in retrospect cause the current tools of Classical and Quantum Mechanics to appear as stone axes. Max Planck is credited as the founder of quantum mechanics with his 1900 quantum hypothesis that energy is radiated and absorbed discretely by the formulation, E = hv. Empirically implementing this next paradigm shift utilizing parameters of the long sought associated `new physics' of the 3rd regime (classicalquantum- unified) allows access to LSXD of space; thus pragmatically opening the domain of mental action for the 1st time in history. This rendering constitutes a massive paradigm shift to Unified Field Theory creating a challenge for both the writer and the reader!

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).

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.

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…

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.

Improving the Power Conversion Efficiency of Carbon Quantum Dot-Sensitized Solar Cells by Growing the Dots on a TiO₂ Photoanode In Situ.

PubMed

Zhang, Quanxin; Zhang, Geping; Sun, Xiaofeng; Yin, Keyang; Li, Hongguang

2017-05-31

Dye-sensitized solar cells (DSSCs) are highly promising since they can potentially solve global energy issues. The development of new photosensitizers is the key to fully realizing perspectives proposed to DSSCs. Being cheap and nontoxic, carbon quantum dots (CQDs) have emerged as attractive candidates for this purpose. However, current methodologies to build up CQD-sensitized solar cells (CQDSCs) result in an imperfect apparatus with extremely low power conversion efficiencies (PCEs). Herein, we present a simple strategy of growing carbon quantum dots (CQDs) onto TiO₂ surfaces in situ. The CQDs/TiO₂ hybridized photoanode was then used to construct solar cell with an improved PCE of 0.87%, which is higher than all of the reported CQDSCs adopting the simple post-adsorption method. This result indicates that an in situ growing strategy has great advantages in terms of optimizing the performance of CQDSCs. In addition, we have also found that the mechanisms dominating the performance of CQDSCs are different from those behind the solar cells using inorganic semiconductor quantum dots (ISQDs) as the photosensitizers, which re-confirms the conclusion that the characteristics of CQDs differ from those of ISQDs.

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

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.

Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface.

PubMed

Löytynoja, T; Li, X; Jänkälä, K; Rinkevicius, Z; Ågren, H

2016-07-14

We study a newly devised quantum mechanics capacitance molecular mechanics (QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM-CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.

Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface

NASA Astrophysics Data System (ADS)

Löytynoja, T.; Li, X.; Jänkälä, K.; Rinkevicius, Z.; Ågren, H.

2016-07-01

We study a newly devised quantum mechanics capacitance molecular mechanics (QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM-CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

NASA Astrophysics Data System (ADS)

Marazzi, Marco; Gattuso, Hugo; Monari, Antonio; Assfeld, Xavier

2018-04-01

Bio-macromolecules as DNA, lipid membranes and (poly)peptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes – often drugs or pollutants – that can (photo)sensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photo)sensitizers. Namely, absorption, emission and electronic circular dichroism (CD) spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i) to enhance absorption in the red and infra-red windows and (ii) to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/ molecular mechanics (QM/MM) methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

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.

On observation of neutron quantum states in the Earth's gravitational field

NASA Astrophysics Data System (ADS)

Vankov, Anatoli Andrei

2010-03-01

Observation of neutron gravitational quantum states En=mgzn in the peV energy range (z1 is about 10μm in the vertical direction) in the experiment conducted at Laue-Langevin Institute, Grenoble, with ultracold neutrons was recently reported in a series of publications. The purpose of the present work is to analyze the experiment. The experimental apparatus is designed to measure a transmission function T(za), namely, a horizontal flux of relatively fast neutrons (k≫kz in wavelength terms) passing through a slit of variable height za of upper absorbing wall. The quantum states in question are defined by the so-called Airy functions, which are solutions to the stationary 1D equation for a neutron “bouncing” above the perfect mirror in a linear potential field. The Airy functions describe the quantum bouncer (QB), the concept of which is subject to theoretical study of toy 1D models of gravitationally bound particles in nonrelativistic quantum mechanics (QM). This is essentially different from the 3D nonstationary QM object, “the running QB,” investigated in the experiment. The authors assume that there is a connection between T(za) and the probability density distribution P(z,za) for QB states. They devised the “phenomenological model,” in which the quantum pattern should be visible in the transmission curve. We argue, however, that the measured curve T(za) is not sensitive to QB states. Instead, it is sensitive to dynamics of neutron horizontal transport inside the absorbing slit for neutrons of energy values about 105 times greater than eigenvalues En. The latter are related to the neutron transverse mode kz and cannot be termed “energies of neutron gravitational quantum states.” We conclude that the experiment setup and real conditions are not adequate to the claimed objective, and the methodology of measured data treatment is flawed. The authors’ claim that “neutron gravitational quantum states are observed” is neither theoretically nor experimentally substantiated. Final, statistically significant results of the experiment are consistent with our physical reasoning that the experiment is not sensitive to “neutron gravitational quantum states” (in terms of Airy mode) and does not prove even their existence in rigorous quantum-mechanical terms.

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.

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.

Analytical optimal pulse shapes obtained with the aid of genetic algorithms

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

Guerrero, Rubén D., E-mail: rdguerrerom@unal.edu.co; Arango, Carlos A.; Reyes, Andrés

2015-09-28

We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum optimal control is obtained by maximizing a multi-target fitness function using genetic algorithms. As a first application of the methodology, we generated an optimal pulse that successfully maximized the yield on a selected dissociation channel of a diatomic molecule. Our pulse is obtained as a linear combination of linearly chirped pulse functions. Data recorded along the evolution of the genetic algorithm contained important information regarding themore » interplay between radiative and diabatic processes. We performed a principal component analysis on these data to retrieve the most relevant processes along the optimal path. Our proposed methodology could be useful for performing quantum optimal control on more complex systems by employing a wider variety of pulse shape functions.« less

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

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 chemical approaches in structure-based virtual screening and lead optimization

NASA Astrophysics Data System (ADS)

Cavasotto, Claudio N.; Adler, Natalia S.; Aucar, Maria G.

2018-05-01

Today computational chemistry is a consolidated tool in drug lead discovery endeavors. Due to methodological developments and to the enormous advance in computer hardware, methods based on quantum mechanics (QM) have gained great attention in the last 10 years, and calculations on biomacromolecules are becoming increasingly explored, aiming to provide better accuracy in the description of protein-ligand interactions and the prediction of binding affinities. In principle, the QM formulation includes all contributions to the energy, accounting for terms usually missing in molecular mechanics force-fields, such as electronic polarization effects, metal coordination, and covalent binding; moreover, QM methods are systematically improvable, and provide a greater degree of transferability. In this mini-review we present recent applications of explicit QM-based methods in small-molecule docking and scoring, and in the calculation of binding free-energy in protein-ligand systems. Although the routine use of QM-based approaches in an industrial drug lead discovery setting remains a formidable challenging task, it is likely they will increasingly become active players within the drug discovery pipeline.

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.

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)].

Benchmarking gate-based quantum computers

NASA Astrophysics Data System (ADS)

Michielsen, Kristel; Nocon, Madita; Willsch, Dennis; Jin, Fengping; Lippert, Thomas; De Raedt, Hans

2017-11-01

With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

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.

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.

PubMed

Petković, Milena; Nakarada, Đura; Etinski, Mihajlo

2018-05-25

Interacting Quantum Atoms methodology is used for a detailed analysis of hydrogen abstraction reaction from hydroquinone by methoxy radical. Two pathways are analyzed, which differ in the orientation of the reactants at the corresponding transition states. Although the discrepancy between the two barriers amounts to only 2 kJ/mol, which implies that the two pathways are of comparable probability, the extent of intra-atomic and inter-atomic energy changes differs considerably. We thus demonstrated that Interacting Quantum Atoms procedure can be applied to unravel distinct energy transfer routes in seemingly similar mechanisms. Identification of energy components with the greatest contribution to the variation of the overall energy (intra-atomic and inter-atomic terms that involve hydroquinone's oxygen and the carbon atom covalently bound to it, the transferring hydrogen and methoxy radical's oxygen), is performed using the Relative energy gradient method. Additionally, the Interacting Quantum Fragments approach shed light on the nature of dominant interactions among selected fragments: both Coulomb and exchange-correlation contributions are of comparable importance when considering interactions of the transferring hydrogen atom with all other atoms, whereas the exchange-correlation term dominates interaction between methoxy radical's methyl group and hydroquinone's aromatic ring. This study represents one of the first applications of Interacting Quantum Fragments approach on first order saddle points. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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)

Quantum phenomena in gravitational field

NASA Astrophysics Data System (ADS)

Bourdel, Th.; Doser, M.; Ernest, A. D.; Voronin, A. Yu.; Voronin, V. V.

2011-10-01

The subjects presented here are very different. Their common feature is that they all involve quantum phenomena in a gravitational field: gravitational quantum states of ultracold antihydrogen above a material surface and measuring a gravitational interaction of antihydrogen in AEGIS, a quantum trampoline for ultracold atoms, and a hypothesis on naturally occurring gravitational quantum states, an Eötvös-type experiment with cold neutrons and others. Considering them together, however, we could learn that they have many common points both in physics and in methodology.

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.

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

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.

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.

Thiolated graphene - a new platform for anchoring CdSe quantum dots for hybrid heterostructures

NASA Astrophysics Data System (ADS)

Debgupta, Joyashish; Pillai, Vijayamohanan K.

2013-04-01

Effective organization of small CdSe quantum dots on graphene sheets has been achieved by a simple solution exchange with thiol terminated graphene prepared by diazonium salt chemistry. This generic methodology of CdSe QD attachment to any graphene surface has remarkable implications in designing hybrid heterostructures.Effective organization of small CdSe quantum dots on graphene sheets has been achieved by a simple solution exchange with thiol terminated graphene prepared by diazonium salt chemistry. This generic methodology of CdSe QD attachment to any graphene surface has remarkable implications in designing hybrid heterostructures. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr00363a

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…

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.

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.

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

PubMed

Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

2014-07-08

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

A Facile Methodology for Engineering the Morphology of CsPbX3 Perovskite Nanocrystals under Ambient Condition

NASA Astrophysics Data System (ADS)

Seth, Sudipta; Samanta, Anunay

2016-11-01

A facile and highly reproducible room temperature, open atmosphere synthesis of cesium lead halide perovskite nanocrystals of six different morphologies is reported just by varying the solvent, ligand and reaction time. Sequential evolution of the quantum dots, nanoplates and nanobars in one medium and nanocubes, nanorods and nanowires in another medium is demonstrated. These perovskite nanoparticles are shown to be of excellent crystalline quality with high fluorescence quantum yield. A mechanism of the formation of nanoparticles of different shapes and sizes is proposed. Considering the key role of morphology in nanotechnology, this simple method of fabrication of a wide range of high quality nanocrystals of different shapes and sizes of all-inorganic lead halide perovskites, whose potential is already demonstrated in light emitting and photovoltaic applications, is likely to help widening the scope and utility of these materials in optoelectronic devices.

Unprincipled microgravity

NASA Astrophysics Data System (ADS)

Mattingly, James

2014-05-01

I argue that the key principle of microgravity is what I have called elsewhere the Lorentzian strategy. This strategy may be seen as either a reverse-engineering approach or a descent with modification approach, but however one sees if the method works neither by attempting to propound a theory that is the quantum version of either an extant or generalized gravitation theory nor by attempting to propound a theory that is the final version of quantum mechanics and finding gravity within it. Instead the method works by beginning with what we are pretty sure is a good approximation to the low-energy limit of whatever the real microprocesses are that generate what we experience as gravitation. This method is powerful, fruitful, and not committed to principles for which we have, as yet, only scant evidence; the method begins with what we do know and teases out what we can know next. The principle is methodological, not ontological.

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.

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.

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.

Applications of Quantum Cascade Laser Spectroscopy in the Analysis of Pharmaceutical Formulations.

PubMed

Galán-Freyle, Nataly J; Pacheco-Londoño, Leonardo C; Román-Ospino, Andrés D; Hernandez-Rivera, Samuel P

2016-09-01

Quantum cascade laser spectroscopy was used to quantify active pharmaceutical ingredient content in a model formulation. The analyses were conducted in non-contact mode by mid-infrared diffuse reflectance. Measurements were carried out at a distance of 15 cm, covering the spectral range 1000-1600 cm(-1) Calibrations were generated by applying multivariate analysis using partial least squares models. Among the figures of merit of the proposed methodology are the high analytical sensitivity equivalent to 0.05% active pharmaceutical ingredient in the formulation, high repeatability (2.7%), high reproducibility (5.4%), and low limit of detection (1%). The relatively high power of the quantum-cascade-laser-based spectroscopic system resulted in the design of detection and quantification methodologies for pharmaceutical applications with high accuracy and precision that are comparable to those of methodologies based on near-infrared spectroscopy, attenuated total reflection mid-infrared Fourier transform infrared spectroscopy, and Raman spectroscopy. © The Author(s) 2016.

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

Nonconservative Forces via Quantum Reservoir Engineering

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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.

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.].

Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides

DOE PAGES

Ramalho, Teodorico C.; DeCastro, Alexandre A.; Silva, Daniela R.; ...

2015-08-26

The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and helpmore » in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.« less

Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides

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

Ramalho, Teodorico C.; DeCastro, Alexandre A.; Silva, Daniela R.

The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and helpmore » in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.« less

Insights into teaching quantum mechanics in secondary and lower undergraduate education

NASA Astrophysics Data System (ADS)

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

2017-06-01

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 classical physics, research on misconceptions, testing, and teaching strategies for introductory quantum mechanics is needed. For this review, 74 articles were selected and analyzed for the misconceptions, research tools, teaching strategies, and multimedia applications investigated. Outcomes were categorized according to their contribution to the various subtopics of quantum mechanics. Analysis shows that students have difficulty relating quantum physics to physical reality. It also shows that the teaching of complex quantum behavior, such as time dependence, superposition, and the measurement problem, has barely been investigated for the secondary and lower undergraduate level. At the secondary school level, this article shows a need to investigate student difficulties concerning wave functions and potential wells. Investigation of research tools shows the necessity for the development of assessment tools for secondary and lower undergraduate education, which cover all major topics and are suitable for statistical analysis. Furthermore, this article shows the existence of very diverse ideas concerning teaching strategies for quantum mechanics and a lack of research into which strategies promote understanding. This article underlines the need for more empirical research into student difficulties, teaching strategies, activities, and research tools intended for a conceptual approach for quantum mechanics.

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.

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.

Exceeding Conventional Photovoltaic Efficiency Limits Using Colloidal Quantum Dots

NASA Astrophysics Data System (ADS)

Pach, Gregory F.

Colloidal quantum dots (QDs) are a widely investigated field of research due to their highly tunable nature in which the optical and electronic properties of the nanocrystal can be manipulated by merely changing the nanocrystal's size. Specifically, colloidal quantum dot solar cells (QDSCs) have become a promising candidate for future generation photovoltaic technology. Quantum dots exhibit multiple exciton generation (MEG) in which multiple electron-hole pairs are generated from a single high-energy photon. This process is not observed in bulk-like semiconductors and allows for QDSCs to achieve theoretical efficiency limits above the standard single-junction Shockley-Queisser limit. However, the fast expanding field of QDSC research has lacked standardization of synthetic techniques and device design. Therefore, we sought to detail methodology for synthesizing PbS and PbSe QDs as well as photovoltaic device fabrication techniques as a fast track toward constructing high-performance solar cells. We show that these protocols lead toward consistently achieving efficiencies above 8% for PbS QDSCs. Using the same methodology for building single-junction photovoltaic devices, we incorporated PbS QDs as a bottom cell into a monolithic tandem architecture along with solution-processed CdTe nanocrystals. Modeling shows that near-peak tandem device efficiencies can be achieved across a wide range of bottom cell band gaps, and therefore the highly tunable band gap of lead-chalcogenide QDs lends well towards a bottom cell in a tandem architecture. A fully functioning monolithic tandem device is realized through the development of a ZnTe/ZnO recombination layer that appropriately combines the two subcells in series. Multiple recent reports have shown nanocrystalline heterostructures to undergo the MEG process more efficiency than several other nanostrucutres, namely lead-chalcogenide QDs. The final section of my thesis expands upon a recent publication by Zhang et. al., which details the synthesis of PbS/CdS heterostructures in which the PbS and CdS domains exist on opposite sides of the nanocrystal and are termed "Janus particles". Transient absorption spectroscopy shows MEG quantum yields above unity very the thermodynamic limit of 2Eg for PbS/CdS Janus particles. We further explain a mechanism for enhanced MEG using photoluminescence studies.

Spin Glass a Bridge Between Quantum Computation and Statistical Mechanics

NASA Astrophysics Data System (ADS)

Ohzeki, Masayuki

2013-09-01

In this chapter, we show two fascinating topics lying between quantum information processing and statistical mechanics. First, we introduce an elaborated technique, the surface code, to prepare the particular quantum state with robustness against decoherence. Interestingly, the theoretical limitation of the surface code, accuracy threshold, to restore the quantum state has a close connection with the problem on the phase transition in a special model known as spin glasses, which is one of the most active researches in statistical mechanics. The phase transition in spin glasses is an intractable problem, since we must strive many-body system with complicated interactions with change of their signs depending on the distance between spins. Fortunately, recent progress in spin-glass theory enables us to predict the precise location of the critical point, at which the phase transition occurs. It means that statistical mechanics is available for revealing one of the most interesting parts in quantum information processing. We show how to import the special tool in statistical mechanics into the problem on the accuracy threshold in quantum computation. Second, we show another interesting technique to employ quantum nature, quantum annealing. The purpose of quantum annealing is to search for the most favored solution of a multivariable function, namely optimization problem. The most typical instance is the traveling salesman problem to find the minimum tour while visiting all the cities. In quantum annealing, we introduce quantum fluctuation to drive a particular system with the artificial Hamiltonian, in which the ground state represents the optimal solution of the specific problem we desire to solve. Induction of the quantum fluctuation gives rise to the quantum tunneling effect, which allows nontrivial hopping from state to state. We then sketch a strategy to control the quantum fluctuation efficiently reaching the ground state. Such a generic framework is called quantum annealing. The most typical instance is quantum adiabatic computation based on the adiabatic theorem. The quantum adiabatic computation as discussed in the other chapter, unfortunately, has a crucial bottleneck for a part of the optimization problems. We here introduce several recent trials to overcome such a weakpoint by use of developments in statistical mechanics. Through both of the topics, we would shed light on the birth of the interdisciplinary field between quantum mechanics and statistical mechanics.

Simulating chemical reactions in ionic liquids using QM/MM methodology.

PubMed

Acevedo, Orlando

2014-12-18

The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

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 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…

Generation of distributed W-states over long distances

NASA Astrophysics Data System (ADS)

Li, Yi

2017-08-01

Ultra-secure quantum communication between distant locations requires distributed entangled states between nodes. Various methodologies have been proposed to tackle this technological challenge, of which the so-called DLCZ protocol is the most promising and widely adopted scheme. This paper aims to extend this well-known protocol to a multi-node setting where the entangled W-state is generated between nodes over long distances. The generation of multipartite W-states is the foundation of quantum networks, paving the way for quantum communication and distributed quantum computation.

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.

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

NASA Astrophysics Data System (ADS)

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

2017-09-01

The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

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 .

Multiqubit subradiant states in N -port waveguide devices: ɛ-and-μ-near-zero hubs and nonreciprocal circulators

NASA Astrophysics Data System (ADS)

Liberal, Iñigo; Engheta, Nader

2018-02-01

Quantum emitters interacting through a waveguide setup have been proposed as a promising platform for basic research on light-matter interactions and quantum information processing. We propose to augment waveguide setups with the use of multiport devices. Specifically, we demonstrate theoretically the possibility of exciting N -qubit subradiant, maximally entangled, states with the use of suitably designed N -port devices. Our general methodology is then applied based on two different devices: an epsilon-and-mu-near-zero waveguide hub and a nonreciprocal circulator. A sensitivity analysis is carried out to assess the robustness of the system against a number of nonidealities. These findings link and merge the designs of devices for quantum state engineering with classical communication network methodologies.

Utilizing Electrical Characteristics of Individual Nanotube Devices to Study the Charge Transfer between CdSe Quantum Dots and Double-Walled Nanotubes

DOE PAGES

Zhu, Yuqi; Zhou, Ruiping; Wang, Lei; ...

2017-03-02

To study the charge transfer between cadmium selenide (CdSe) quantum dots (QDs) and double-walled nanotubes (DWNTs), various sizes of CdSe-ligand-DWNT structures are synthesized, and field-effect transistors (FETs) from individual functionalized DWNTs rather than networks of the same are fabricated. From the electrical measurements, two distinct electron transfer mechanisms from the QD system to the nanotube are identified. By the formation of the CdSe-ligand-DWNT heterostructure, an effectively n-doped nanotube is created due to the smaller work function of CdSe as compared with the nanotube. In addition, once the QD-DWNT system is exposed to laser light, further electron transfer from the QDmore » through the ligand, i.e. 4-mercaptophenol (MTH), to the nanotube occurs and a clear QD-size dependent tunneling process is observed. Furthermore, the detailed analysis of a large set of devices and the particular methodology employed here for the first time allowed for extracting a wavelength and quantum dot size dependent charge transfer efficiency – a quantity that is evaluated for the first time through electrical measurement.« less

Utilizing Electrical Characteristics of Individual Nanotube Devices to Study the Charge Transfer between CdSe Quantum Dots and Double-Walled Nanotubes

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

Zhu, Yuqi; Zhou, Ruiping; Wang, Lei

To study the charge transfer between cadmium selenide (CdSe) quantum dots (QDs) and double-walled nanotubes (DWNTs), various sizes of CdSe-ligand-DWNT structures are synthesized, and field-effect transistors (FETs) from individual functionalized DWNTs rather than networks of the same are fabricated. From the electrical measurements, two distinct electron transfer mechanisms from the QD system to the nanotube are identified. By the formation of the CdSe-ligand-DWNT heterostructure, an effectively n-doped nanotube is created due to the smaller work function of CdSe as compared with the nanotube. In addition, once the QD-DWNT system is exposed to laser light, further electron transfer from the QDmore » through the ligand, i.e. 4-mercaptophenol (MTH), to the nanotube occurs and a clear QD-size dependent tunneling process is observed. Furthermore, the detailed analysis of a large set of devices and the particular methodology employed here for the first time allowed for extracting a wavelength and quantum dot size dependent charge transfer efficiency – a quantity that is evaluated for the first time through electrical measurement.« less

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 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.

Marshak Lectureship: Vibrational properties of isolated color centers in diamond

NASA Astrophysics Data System (ADS)

Alkauskas, Audrius

In this talk we review our recent work on first-principles calculations of vibrational properties of isolated defect spin qubits and single photon emitters in diamond. These properties include local vibrational spectra, luminescence lineshapes, and electron-phonon coupling. They are key in understanding physical mechanisms behind spin-selective optical initialization and read-out, quantum efficiency of single-photon emitters, as well as in the experimental identification of as yet unknown centers. We first present the methodology to calculate and analyze vibrational properties of effectively isolated defect centers. We then apply the methodology to the nitrogen-vacancy and the silicon-vacancy centers in diamond. First-principles calculations yield important new insights about these important defects. Work performed in collaboration with M. W. Doherty, A. Gali, E. Londero, L. Razinkovas, and C. G. Van de Walle. Supported by the Research Council of Lithuania (Grant M-ERA.NET-1/2015).

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.

Robust Learning Control Design for Quantum Unitary Transformations.

PubMed

Wu, Chengzhi; Qi, Bo; Chen, Chunlin; Dong, Daoyi

2017-12-01

Robust control design for quantum unitary transformations has been recognized as a fundamental and challenging task in the development of quantum information processing due to unavoidable decoherence or operational errors in the experimental implementation of quantum operations. In this paper, we extend the systematic methodology of sampling-based learning control (SLC) approach with a gradient flow algorithm for the design of robust quantum unitary transformations. The SLC approach first uses a "training" process to find an optimal control strategy robust against certain ranges of uncertainties. Then a number of randomly selected samples are tested and the performance is evaluated according to their average fidelity. The approach is applied to three typical examples of robust quantum transformation problems including robust quantum transformations in a three-level quantum system, in a superconducting quantum circuit, and in a spin chain system. Numerical results demonstrate the effectiveness of the SLC approach and show its potential applications in various implementation of quantum unitary transformations.

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.

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)

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.

Improved QM Methods and Their Application in QM/MM Studies of Enzymatic Reactions

NASA Astrophysics Data System (ADS)

Jorgensen, William L.

2007-03-01

Quantum mechanics (QM) and Monte Carlo statistical mechanics (MC) simulations have been used by us since the early 1980s to study reaction mechanisms and the origin of solvent effects on reaction rates. A goal was always to perform the QM and MC/MM calculations simultaneously in order to obtain free-energy surfaces in solution with no geometrical restrictions. This was achieved by 2002 and complete free-energy profiles and surfaces with full sampling of solute and solvent coordinates can now be obtained through one job submission using BOSS [JCC 2005, 26, 1689]. Speed and accuracy demands also led to development of the improved semiempirical QM method, PDDG-PM3 [JCC 1601 (2002); JCTC 817 (2005)]. The combined PDDG-PM3/MC/FEP methodology has provided excellent results for free energies of activation for many reactions in numerous solvents. Recent examples include Cope, Kemp and E1cb eliminations [JACS 8829 (2005), 6141 (2006); JOC 4896 (2006)], as well as enzymatic reactions catalyzed by the putative Diels-Alderase, macrophomate synthase, and fatty-acid amide hydrolase [JACS 3577 (2005); JACS (2006)]. The presentation will focus on the accuracy that is currently achievable in such QM/MM studies and the accuracy of the underlying QM methodology including extensive comparisons of results from PDDG-PM3 and ab initio DFT methods.

In silico strategies toward enzyme function and dynamics.

PubMed

Estácio, Sílvia G

2012-01-01

Enzymes are outstanding biocatalysts involved in a plethora of chemical reactions occurring in the cell. Despite their incommensurable importance, a comprehensive understanding of enzyme catalysis is still missing. This task becomes more laborious given the unavoidability of including the inherent dynamic nature of enzymes into that description. As such, it is essential to ascertain the nature and contribution of enzyme conformational changes to catalysis and to evaluate the adequacy of the proposal associating protein internal motions to the rate enhancement achieved. Dynamic events in enzymes span a wide range of time- and length-scales which have led to a surge in multiscale methodologies targeting enzyme function and dynamics. Computational strategies assume a preponderant role in such studies by allowing the atomic detail investigation of the fundamental mechanisms of enzyme catalysis thus surpassing what is achievable through experiments. While high-accuracy quantum mechanical methods are indicated to uncover the details of the chemical reaction occurring at the active site, molecular mechanical force fields and molecular dynamics approaches provide powerful means to access the conformational energy landscape accessible to enzymes. This review outlines some of the most important in silico methodologies in this area, highlighting examples of problems tackled and the insights obtained. Copyright © 2012 Elsevier Inc. All rights reserved.

Designing a Strategic Plan through an Emerging Knowledge Generation Process: The ATM Experience

ERIC Educational Resources Information Center

Zanotti, Francesco

2012-01-01

Purpose: The aim of this contribution is to describe a new methodology for designing strategic plans and how it was implemented by ATM, a public transportation agency based in Milan, Italy. Design/methodology/approach: This methodology is founded on a new system theory, called "quantum systemics". It is based on models and metaphors both…

A fluctuating quantum model of the CO vibration in carboxyhemoglobin.

PubMed

Falvo, Cyril; Meier, Christoph

2011-06-07

In this paper, we present a theoretical approach to construct a fluctuating quantum model of the CO vibration in heme-CO proteins and its interaction with external laser fields. The methodology consists of mixed quantum-classical calculations for a restricted number of snapshots, which are then used to construct a parametrized quantum model. As an example, we calculate the infrared absorption spectrum of carboxy-hemoglobin, based on a simplified protein model, and found the absorption linewidth in good agreement with the experimental results. © 2011 American Institute of Physics

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.

Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

PubMed Central

Adhikari, Puja; Wen, Amy M.; French, Roger H.; Parsegian, V. Adrian; Steinmetz, Nicole F.; Podgornik, Rudolf; Ching, Wai-Yim

2014-01-01

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor. PMID:25001596

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.

Quantum effects in the understanding of consciousness.

PubMed

Hameroff, Stuart R; Craddock, Travis J A; Tuszynski, Jack A

2014-06-01

This paper presents a historical perspective on the development and application of quantum physics methodology beyond physics, especially in biology and in the area of consciousness studies. Quantum physics provides a conceptual framework for the structural aspects of biological systems and processes via quantum chemistry. In recent years individual biological phenomena such as photosynthesis and bird navigation have been experimentally and theoretically analyzed using quantum methods building conceptual foundations for quantum biology. Since consciousness is attributed to human (and possibly animal) mind, quantum underpinnings of cognitive processes are a logical extension. Several proposals, especially the Orch OR hypothesis, have been put forth in an effort to introduce a scientific basis to the theory of consciousness. At the center of these approaches are microtubules as the substrate on which conscious processes in terms of quantum coherence and entanglement can be built. Additionally, Quantum Metabolism, quantum processes in ion channels and quantum effects in sensory stimulation are discussed in this connection. We discuss the challenges and merits related to quantum consciousness approaches as well as their potential extensions.

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.

Did God create our universe? Theological reflections on the Big Bang, inflation, and quantum cosmologies.

PubMed

Russell, R J

2001-12-01

The sciences and the humanities, including theology, form an epistemic hierarchy that ensures both constraint and irreducibility. At the same time, theological methodology is analogous to scientific methodology, though with several important differences. This model of interaction between science and theology can be seen illustrated in a consideration of the relation between contemporary cosmology (Big Bang cosmology, cosmic inflation, and quantum cosmology) and Christian systematic and natural theology. In light of developments in cosmology, the question of origins has become theologically less interesting than that of the cosmic evolution of a contingent universe.

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.

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.

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.

Algorithms Bridging Quantum Computation and Chemistry

NASA Astrophysics Data System (ADS)

McClean, Jarrod Ryan

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our traditional approaches. In particular, we first introduce a new method, the variational quantum eigensolver, which is designed to maximally utilize the quantum resources available in a device to solve chemical problems. We apply this method in a real quantum photonic device in the lab to study the dissociation of the helium hydride (HeH+) molecule. We also enhance this methodology with architecture specific optimizations on ion trap computers and show how linear-scaling techniques from traditional quantum chemistry can be used to improve the outlook of similar algorithms on quantum computers. We then show how studying quantum algorithms such as these can be used to understand and enhance the development of classical algorithms. In particular we use a tool from adiabatic quantum computation, Feynman's Clock, to develop a new discrete time variational principle and further establish a connection between real-time quantum dynamics and ground state eigenvalue problems. We use these tools to develop two novel parallel-in-time quantum algorithms that outperform competitive algorithms as well as offer new insights into the connection between the fermion sign problem of ground states and the dynamical sign problem of quantum dynamics. Finally we use insights gained in the study of quantum circuits to explore a general notion of sparsity in many-body quantum systems. In particular we use developments from the field of compressed sensing to find compact representations of ground states. As an application we study electronic systems and find solutions dramatically more compact than traditional configuration interaction expansions, offering hope to extend this methodology to challenging systems in chemical and material design.

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)

Quantum Mechanics for Everyone: Hands-On Activities Integrated with Technology.

ERIC Educational Resources Information Center

Zollman, Dean A.; Rebello, N. Sanjay; Hogg, Kirsten

2002-01-01

Explains a hands-on approach to teaching quantum mechanics that challenges the belief shared by many physics instructors that quantum mechanics is a very abstract subject that cannot be understood until students have learned much of the classical physics. (Contains 23 references.) (Author/YDS)

Physical realizability of continuous-time quantum stochastic walks

NASA Astrophysics Data System (ADS)

Taketani, Bruno G.; Govia, Luke C. G.; Wilhelm, Frank K.

2018-05-01

Quantum walks are a promising methodology that can be used to both understand and implement quantum information processing tasks. The quantum stochastic walk is a recently developed framework that combines the concept of a quantum walk with that of a classical random walk, through open system evolution of a quantum system. Quantum stochastic walks have been shown to have applications in as far reaching fields as artificial intelligence. However, there are significant constraints on the kind of open system evolutions that can be realized in a physical experiment. In this work, we discuss the restrictions on the allowed open system evolution and the physical assumptions underpinning them. We show that general direct implementations would require the complete solution of the underlying unitary dynamics and sophisticated reservoir engineering, thus weakening the benefits of experimental implementation.

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

PubMed

Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi

2016-08-05

The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

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.

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.

Theoretical modeling of the absorption spectrum of aqueous riboflavin

NASA Astrophysics Data System (ADS)

Zanetti-Polzi, Laura; Aschi, Massimiliano; Daidone, Isabella; Amadei, Andrea

2017-02-01

In this study we report the modeling of the absorption spectrum of riboflavin in water using a hybrid quantum/classical mechanical approach, the MD-PMM methodology. By means of MD-PMM calculations, with which the effect of riboflavin internal motions and of solvent interactions on the spectroscopic properties can be explicitly taken into account, we obtain an absorption spectrum in very good agreement with the experimental spectrum. In particular, the calculated peak maxima show a consistent improvement with respect to previous computational approaches. Moreover, the calculations show that the interaction with the environment may cause a relevant recombination of the gas-phase electronic states.

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 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.

Developing and assessing research-based tools for teaching quantum mechanics and thermodynamics

NASA Astrophysics Data System (ADS)

Brown, Benjamin R.

Research-based tools to educate college students in physics courses from introductory level to graduate level are essential for helping students with a diverse set of goals and backgrounds learn physics. This thesis explores issues related to student common difficulties with some topics in undergraduate quantum mechanics and thermodynamics courses. Student difficulties in learning quantum mechanics and thermodynamics are investigated by administering written tests and surveys to many classes and conducting individual interviews with a subset of students outside the class to unpack the cognitive mechanisms of the difficulties. The quantum mechanics research also focuses on using the research on student difficulties for the development and evaluation of a Quantum Interactive Learning Tutorial (QuILT) to help students learn about the time-dependence of expectation values using the context of Larmor precession of spin and evaluating the role of asking students to self-diagnose their mistakes on midterm examination on their performance on subsequent problem solving. The QuILT on Larmor precession of spin has both paper-pencil activities and a simulation component to help students learn these foundational issues in quantum mechanics. Preliminary evaluations suggest that the QuILT, which strives to help students build a robust knowledge structure of time-dependence of expectation values in quantum mechanics using a guided approach, is successful in helping students learn these topics in the junior-senior level quantum mechanics courses. The technique to help upper-level students in quantum mechanics courses effectively engage in the process of learning from their mistakes is also found to be effective. In particular, research shows that the self-diagnosis activity in upper-level quantum mechanics significantly helps students who are struggling and this activity can reduce the gap between the high and low achieving students on subsequent problem solving. Finally, a survey of Thermodynamic Processes and the First and Second Laws (STPFaSL) is developed and validated with the purpose of evaluating the effectiveness of these topics in a thermodynamics curriculum. The validity and reliability of this survey are discussed and the student difficulties with these topics among various groups from introductory students to physics graduate students are cataloged.

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.

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."

Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

ERIC Educational Resources Information Center

Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

2017-01-01

The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

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.

An Integrated Development Environment for Adiabatic Quantum Programming

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

Humble, Travis S; McCaskey, Alex; Bennink, Ryan S

2014-01-01

Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware raises the question of how well quantum programs perform. Benchmarking behavior is challenging since the multiple steps to synthesize an adiabatic quantum program are highly tunable. We present an adiabatic quantum programming environment called JADE that provides control over all the steps taken during program development. JADE captures the workflow needed to rigorously benchmark performance while also allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation enginemore » that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its use for benchmarking adiabatic quantum programs.« less

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.

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.

Towards fault tolerant adiabatic quantum computation.

PubMed

Lidar, Daniel A

2008-04-25

I show how to protect adiabatic quantum computation (AQC) against decoherence and certain control errors, using a hybrid methodology involving dynamical decoupling, subsystem and stabilizer codes, and energy gaps. Corresponding error bounds are derived. As an example, I show how to perform decoherence-protected AQC against local noise using at most two-body interactions.

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 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.

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

NASA Astrophysics Data System (ADS)

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

2008-01-01

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

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

PubMed

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

2015-04-10

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

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.

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…

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.

Virtual Learning Environment for Interactive Engagement with Advanced Quantum Mechanics

NASA Astrophysics Data System (ADS)

Pedersen, Mads Kock; Skyum, Birk; Heck, Robert; Müller, Romain; Bason, Mark; Lieberoth, Andreas; Sherson, Jacob F.

2016-06-01

A virtual learning environment can engage university students in the learning process in ways that the traditional lectures and lab formats cannot. We present our virtual learning environment StudentResearcher, which incorporates simulations, multiple-choice quizzes, video lectures, and gamification into a learning path for quantum mechanics at the advanced university level. StudentResearcher is built upon the experiences gathered from workshops with the citizen science game Quantum Moves at the high-school and university level, where the games were used extensively to illustrate the basic concepts of quantum mechanics. The first test of this new virtual learning environment was a 2014 course in advanced quantum mechanics at Aarhus University with 47 enrolled students. We found increased learning for the students who were more active on the platform independent of their previous performances.

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.

Synthesis and Characterization of Quantum Dots: A Case Study Using PbS

ERIC Educational Resources Information Center

Pan, Yi; Li, Yue Ru; Zhao, Yu; Akins, Daniel L.

2015-01-01

A research project for senior undergraduates of chemistry has been developed to introduce syntheses of a series of monodispersed semiconductor PbS quantum dots (QDs) and their characterization methodologies. In this paper, we report the preparation of monodispersed semiconductor PbS QDs with sizes smaller than the exciton Bohr radius using a…

Quantum Probability -- A New Direction for Modeling in Cognitive Science

NASA Astrophysics Data System (ADS)

Roy, Sisir

2014-07-01

Human cognition is still a puzzling issue in research and its appropriate modeling. It depends on how the brain behaves at that particular instance and identifies and responds to a signal among myriads of noises that are present in the surroundings (called external noise) as well as in the neurons themselves (called internal noise). Thus it is not surprising to assume that the functionality consists of various uncertainties, possibly a mixture of aleatory and epistemic uncertainties. It is also possible that a complicated pathway consisting of both types of uncertainties in continuum play a major role in human cognition. For more than 200 years mathematicians and philosophers have been using probability theory to describe human cognition. Recently in several experiments with human subjects, violation of traditional probability theory has been clearly revealed in plenty of cases. Literature survey clearly suggests that classical probability theory fails to model human cognition beyond a certain limit. While the Bayesian approach may seem to be a promising candidate to this problem, the complete success story of Bayesian methodology is yet to be written. The major problem seems to be the presence of epistemic uncertainty and its effect on cognition at any given time. Moreover the stochasticity in the model arises due to the unknown path or trajectory (definite state of mind at each time point), a person is following. To this end a generalized version of probability theory borrowing ideas from quantum mechanics may be a plausible approach. A superposition state in quantum theory permits a person to be in an indefinite state at each point of time. Such an indefinite state allows all the states to have the potential to be expressed at each moment. Thus a superposition state appears to be able to represent better, the uncertainty, ambiguity or conflict experienced by a person at any moment demonstrating that mental states follow quantum mechanics during perception and cognition of ambiguous figures.

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.

Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

PubMed Central

McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

2013-01-01

We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

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.

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.

Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations.

PubMed

Vequi-Suplicy, Cíntia C; Coutinho, Kaline; Lamy, M Teresa

2014-03-01

Several experimental and theoretical approaches can be used for a comprehensive understanding of solvent effects on the electronic structure of solutes. In this review, we revisit the influence of solvents on the electronic structure of the fluorescent probes Prodan and Laurdan, focusing on their electric dipole moments. These biologically used probes were synthesized to be sensitive to the environment polarity. However, their solvent-dependent electronic structures are still a matter of discussion in the literature. The absorption and emission spectra of Prodan and Laurdan in different solvents indicate that the two probes have very similar electronic structures in both the ground and excited states. Theoretical calculations confirm that their electronic ground states are very much alike. In this review, we discuss the electric dipole moments of the ground and excited states calculated using the widely applied Lippert-Mataga equation, using both spherical and spheroid prolate cavities for the solute. The dimensions of the cavity were found to be crucial for the calculated dipole moments. These values are compared to those obtained by quantum mechanics calculations, considering Prodan in vacuum, in a polarizable continuum solvent, and using a hybrid quantum mechanics-molecular mechanics methodology. Based on the theoretical approaches it is evident that the Prodan dipole moment can change even in the absence of solute-solvent-specific interactions, which is not taken into consideration with the experimental Lippert-Mataga method. Moreover, in water, for electric dipole moment calculations, it is fundamental to consider hydrogen-bonded molecules.

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.

Quantum epistemology from subquantum ontology: Quantum mechanics from theory of classical random fields

NASA Astrophysics Data System (ADS)

Khrennikov, Andrei

2017-02-01

The scientific methodology based on two descriptive levels, ontic (reality as it is) and epistemic (observational), is briefly presented. Following Schrödinger, we point to the possible gap between these two descriptions. Our main aim is to show that, although ontic entities may be unaccessible for observations, they can be useful for clarification of the physical nature of operational epistemic entities. We illustrate this thesis by the concrete example: starting with the concrete ontic model preceding quantum mechanics (the latter is treated as an epistemic model), namely, prequantum classical statistical field theory (PCSFT), we propose the natural physical interpretation for the basic quantum mechanical entity-the quantum state ("wave function"). The correspondence PCSFT ↦ QM is not straightforward, it couples the covariance operators of classical (prequantum) random fields with the quantum density operators. We use this correspondence to clarify the physical meaning of the pure quantum state and the superposition principle-by using the formalism of classical field correlations. In classical mechanics the phase space description can be considered as the ontic description, here states are given by points λ =(x , p) of phase space. The dynamics of the ontic state is given by the system of Hamiltonian equations.We can also consider probability distributions on the phase space (or equivalently random variables valued in it). We call them probabilistic ontic states. Dynamics of probabilistic ontic states is given by the Liouville equation.In classical physics we can (at least in principle) measure both the coordinate and momentum and hence ontic states can be treated as epistemic states as well (or it is better to say that here epistemic states can be treated as ontic states). Probabilistic ontic states represent probabilities for outcomes of joint measurement of position and momentum.However, this was a very special, although very important, example of description of physical phenomena. In general there are no reasons to expect that properties of ontic states are approachable through our measurements. There is a gap between ontic and epistemic descriptions, cf. also with 't Hooft [49,50] and G G. Groessing et al. [51]. In general the presence of such a gap also implies unapproachability of the probabilistic ontic states, i.e., probability distributions on the space of ontic states. De Broglie [28] called such probability distributions hidden probabilities and distinguished them sharply from probability distributions of measurements outcomes, see also Lochak [29]. (The latter distributions are described by the quantum formalism.)This ontic-epistemic approach based on the combination of two descriptive levels for natural phenomena is closely related to the old Bild conception which was originated in the works of Hertz. Later it was heavily explored by Schrödinger in the quantum domain, see, e.g., [8,11] for detailed analysis. According to Hertz one cannot expect to construct a complete theoretical model based explicitly on observable quantities. The complete theoretical model can contain quantities which are unapproachable for external measurement inspection. For example, Hertz by trying to create a mechanical model for Maxwell's electromagnetism invented hidden masses. The main distinguishing property of a theoretical model (in contrast to an observational model) is the continuity of description, i.e., the absence of gaps in description. From this viewpoint, the quantum mechanical description is not continuous: there is a gap between premeasurement dynamics and the measurement outcome. QM cannot say anything what happens in the process of measurement, this is the well known measurement problem of QM [32], cf. [52,53]. Continuity of description is closely related to causality. However, here we cannot go in more detail, see [8,11].The important question is about interrelation between two levels of description, ontic-epistemic (or theoretical-observational). In the introduction we have already cited Schrödinger who emphasized the possible complexity of this interrelation. In particular, in general there is no reason to expect a straightforward coupling of the form, cf. [9,10]:

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.

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.

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)

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.

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.

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

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.

Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

NASA Astrophysics Data System (ADS)

Basilevsky, M. V.; Odinokov, A. V.; Titov, S. V.; Mitina, E. A.

2013-12-01

The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/kBT where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 < 1 - 3) and for low (ξ0 ≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T → 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode/medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the present approach to the Marcus ET theory and to the quantum-statistical reaction rate theory [V. G. Levich and R. R. Dogonadze, Dokl. Akad. Nauk SSSR, Ser. Fiz. Khim. 124, 213 (1959); J. Ulstrup, Charge Transfer in Condensed Media (Springer, Berlin, 1979); M. Bixon and J. Jortner, Adv. Chem. Phys. 106, 35 (1999)] underlying it is discussed and illustrated by the results of computations for practically important target systems.

Golden rule kinetics of transfer reactions in condensed phase: the microscopic model of electron transfer reactions in disordered solid matrices.

PubMed

Basilevsky, M V; Odinokov, A V; Titov, S V; Mitina, E A

2013-12-21

The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/k(B)T where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 < 1 - 3) and for low (ξ0 ≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T → 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode∕medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the present approach to the Marcus ET theory and to the quantum-statistical reaction rate theory [V. G. Levich and R. R. Dogonadze, Dokl. Akad. Nauk SSSR, Ser. Fiz. Khim. 124, 213 (1959); J. Ulstrup, Charge Transfer in Condensed Media (Springer, Berlin, 1979); M. Bixon and J. Jortner, Adv. Chem. Phys. 106, 35 (1999)] underlying it is discussed and illustrated by the results of computations for practically important target systems.

Diamond-based single-photon emitters

NASA Astrophysics Data System (ADS)

Aharonovich, I.; Castelletto, S.; Simpson, D. A.; Su, C.-H.; Greentree, A. D.; Prawer, S.

2011-07-01

The exploitation of emerging quantum technologies requires efficient fabrication of key building blocks. Sources of single photons are extremely important across many applications as they can serve as vectors for quantum information—thereby allowing long-range (perhaps even global-scale) quantum states to be made and manipulated for tasks such as quantum communication or distributed quantum computation. At the single-emitter level, quantum sources also afford new possibilities in terms of nanoscopy and bio-marking. Color centers in diamond are prominent candidates to generate and manipulate quantum states of light, as they are a photostable solid-state source of single photons at room temperature. In this review, we discuss the state of the art of diamond-based single-photon emitters and highlight their fabrication methodologies. We present the experimental techniques used to characterize the quantum emitters and discuss their photophysical properties. We outline a number of applications including quantum key distribution, bio-marking and sub-diffraction imaging, where diamond-based single emitters are playing a crucial role. We conclude with a discussion of the main challenges and perspectives for employing diamond emitters in quantum information processing.

Relativistic Corrections to the Energy of the Electron in a Hydrogenlike Atom

NASA Astrophysics Data System (ADS)

Skobelev, V. V.

2017-11-01

Using the previously found solution of the Dirac equation for an electron in the field of the nucleus ( Ze), expressed in terms of the eigenfunction of the spin projection operator Σ3, in the expansion in the small parameter ( Zα), α = e 2/ ħc ≈ 1/137, relativistic and spin-orbit corrections to the energy of the electron in a hydrogenlike atom are calculated, where the latter, in our view, are represented in an easier to visualize form in comparison with previously known classical results. This work may be of methodological interest in the sense of some modification of the corresponding sections of the traditional course on quantum mechanics.

Evidence for consciousness-related anomalies in random physical systems

NASA Astrophysics Data System (ADS)

Radin, Dean I.; Nelson, Roger D.

1989-12-01

Speculations about the role of consciousness in physical systems are frequently observed in the literature concerned with the interpretation of quantum mechanics. While only three experimental investigations can be found on this topic in physics journals, more than 800 relevant experiments have been reported in the literature of parapsychology. A well-defined body of empirical evidence from this domain was reviewed using meta-analytic techniques to assess methodological quality and overall effect size. Results showed effects conforming to chance expectation in control conditions and unequivocal non-chance effects in experimental conditions. This quantitative literature review agrees with the findings of two earlier reviews, suggesting the existence of some form of consciousness-related anomaly in random physical systems.

Generalized quantum kinetic expansion: Higher-order corrections to multichromophoric Förster theory

NASA Astrophysics Data System (ADS)

Wu, Jianlan; Gong, Zhihao; Tang, Zhoufei

2015-08-01

For a general two-cluster energy transfer network, a new methodology of the generalized quantum kinetic expansion (GQKE) method is developed, which predicts an exact time-convolution equation for the cluster population evolution under the initial condition of the local cluster equilibrium state. The cluster-to-cluster rate kernel is expanded over the inter-cluster couplings. The lowest second-order GQKE rate recovers the multichromophoric Förster theory (MCFT) rate. The higher-order corrections to the MCFT rate are systematically included using the continued fraction resummation form, resulting in the resummed GQKE method. The reliability of the GQKE methodology is verified in two model systems, revealing the relevance of higher-order corrections.

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

Einstein 1905-1955: His Approach to Physics

NASA Astrophysics Data System (ADS)

Damour, Thibault

We review Einstein's epistemological conceptions, and indicate their philosophical roots. The particular importance of the ideas of Hume, Kant, Mach, and Poincaré is highlighted. The specific characteristics of Einstein's approach to physics are underlined. Lastly, we consider the practical application of Einstein's methodological principles to the two theories of relativity, and to quantum theory. We emphasize a Kantian approach to quantum theory.

The Analysis of Likert Scales Using State Multipoles: An Application of Quantum Methods to Behavioral Sciences Data

ERIC Educational Resources Information Center

Camparo, James; Camparo, Lorinda B.

2013-01-01

Though ubiquitous, Likert scaling's traditional mode of analysis is often unable to uncover all of the valid information in a data set. Here, the authors discuss a solution to this problem based on methodology developed by quantum physicists: the state multipole method. The authors demonstrate the relative ease and value of this method by…

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.

Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides.

PubMed

Ramalho, Teodorico C; de Castro, Alexandre A; Silva, Daniela R; Silva, Maria Cristina; Franca, Tanos C C; Bennion, Brian J; Kuca, Kamil

2016-01-01

The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.

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.

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…

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.

An efficient direct solver for rarefied gas flows with arbitrary statistics

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

Diaz, Manuel A., E-mail: f99543083@ntu.edu.tw; Yang, Jaw-Yen, E-mail: yangjy@iam.ntu.edu.tw; Center of Advanced Study in Theoretical Science, National Taiwan University, Taipei 10167, Taiwan

2016-01-15

A new numerical methodology associated with a unified treatment is presented to solve the Boltzmann–BGK equation of gas dynamics for the classical and quantum gases described by the Bose–Einstein and Fermi–Dirac statistics. Utilizing a class of globally-stiffly-accurate implicit–explicit Runge–Kutta scheme for the temporal evolution, associated with the discrete ordinate method for the quadratures in the momentum space and the weighted essentially non-oscillatory method for the spatial discretization, the proposed scheme is asymptotic-preserving and imposes no non-linear solver or requires the knowledge of fugacity and temperature to capture the flow structures in the hydrodynamic (Euler) limit. The proposed treatment overcomes themore » limitations found in the work by Yang and Muljadi (2011) [33] due to the non-linear nature of quantum relations, and can be applied in studying the dynamics of a gas with internal degrees of freedom with correct values of the ratio of specific heat for the flow regimes for all Knudsen numbers and energy wave lengths. The present methodology is numerically validated with the unified treatment by the one-dimensional shock tube problem and the two-dimensional Riemann problems for gases of arbitrary statistics. Descriptions of ideal quantum gases including rotational degrees of freedom have been successfully achieved under the proposed methodology.« less

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.

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 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.

Sequential mathematical solution for authentication and authorization technique implementing encryption methodology creating secure transaction using various methods also at quantum level

NASA Astrophysics Data System (ADS)

Gharami, Snigdha; Dinakaran, M.

2017-11-01

We see challenges in authenticating each aspect of electronic usage, starting from transaction to social interaction the authenticity and availability of correct information is guided in various ways. Authentication and authorization follow one another; a process of authentication is calculated on multiple layers of steps. In this paper we discuss various possibilities of modifying and using ways to deal with authentication and authorization mechanism. Idea is to work through authentication with mathematical calculations. We will go through various scenarios and find out the system of information that fits best at the moment of need. We will take account of new approaches of authentication and authorization while working on mathematical paradigm of information. The paper also takes an eye on quantum cryptography and discusses on how it could help one in the present scenario. This paper is divided into sections discussing on various paradigm of authentication and how one can achieve it in secure way, this paper is part of research work where analysis of various constraints are to be followed in the extended research work.

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.

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.

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.

Uncertainty in quantum mechanics: faith or fantasy?

PubMed

Penrose, Roger

2011-12-13

The word 'uncertainty', in the context of quantum mechanics, usually evokes an impression of an essential unknowability of what might actually be going on at the quantum level of activity, as is made explicit in Heisenberg's uncertainty principle, and in the fact that the theory normally provides only probabilities for the results of quantum measurement. These issues limit our ultimate understanding of the behaviour of things, if we take quantum mechanics to represent an absolute truth. But they do not cause us to put that very 'truth' into question. This article addresses the issue of quantum 'uncertainty' from a different perspective, raising the question of whether this term might be applied to the theory itself, despite its unrefuted huge success over an enormously diverse range of observed phenomena. There are, indeed, seeming internal contradictions in the theory that lead us to infer that a total faith in it at all levels of scale leads us to almost fantastical implications.

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.

Quantum Mechanical Simulations of Complex Nanostructures for Photovoltaic Applications

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

Wu, Zhigang

A quantitative understanding of the electronic excitations in nanostructures, especially complex nanostructures, is crucial for making new-generation photovoltaic (PV) cells based on nanotechnology, which have high efficiency and low cost. Yet current quantum mechanical simulation methods are either computationally too expensive or not accurate and reliable enough, hindering the rational design of the nanoscale PV cells. The PI seeks to develop new methodologies to overcome the challenges in this very difficult and long-lasting problem, pushing the field forward so that electronic excitations can be accurately predicted for systems involving thousands of atoms. The primary objective of this project is tomore » develop new approaches for electronic excitation calculations that are more accurate than traditional density functional theory (DFT) and are applicable to systems larger than what current beyond-DFT methods can treat. In this proposal, the PI will first address the excited-state problem within the DFT framework to obtain quasiparticle energies from both Kohn-Sham (KS) eigenvalues and orbitals; and the electron-hole binding energy will be computed based on screened Coulomb interaction of corresponding DFT orbitals. The accuracy of these approaches will be examined against many-body methods of GW/BSE and quantum Monte Carlo (QMC). The PI will also work on improving the accuracy and efficiency of the GW/BSE and QMC methods in electronic excitation computations by using better KS orbitals obtained from orbital-dependent DFT as inputs. Then an extended QMC database of ground- and excited-state properties will be developed, and this will be spot checked and supplemented with data from GW/BSE calculations. The investigation will subsequently focus on the development of an improved exchange-correlation (XC) density functional beyond the current generalized gradient approximation (GGA) level of parameterization, with parameters fitted to the QMC database. This will allow the ground-state properties of focus systems to be more precisely predicted using DFT. These new developments will then be applied to investigate a chosen set of complex nanostructures that have great potential for opening new routes in designing materials with improved transport, electronic, and optical properties for PV and other optoelectronic usages: (1) Hybrid interfaces between materials with distinct electronic and optical properties, such as organic molecules (conjugated polymers, e.g. P3HT) and inorganic semiconducting materials (Si and ZnO). Complicated interface structures, including interface bonding configurations, compositional and geometrical blending patterns, interfacial defects, and various sizes and shapes of inorganic nanomaterials, will be considered for the purpose of understanding the working mechanisms of present organic/nano PV systems and designing optimum interface structures for fast charge separation and injection. (2) Complex-structured semiconducting nanomaterials that could induce charge separation without pn- or hetero-junctions. The new methodology will allow the PI to investigate the performance of realistic semiconducting nanomaterials of internal (impurities, defects, etc.) and external (uneven surface, mechanical twisting and bending, surface chemistry, etc.) complexities on optical absorption and charge transport against charge trapping and recombination. Of particular interest is whether such structural complexity in a single material could even be beneficial for PV usage, for example, charge separation through morphology control. Successful completion of the proposed DFT methodology would have a far-reaching impact on our ability to study and exploit the nature of electronic excitations in complex materials, advancing the design of next-generation electronic and optoelectronic devices in all facets of renewable energy conversion and storage, including photovoltaics, thermoelectricity, photochemistry, etc.« less

Implementing quantum optics with parametrically driven superconducting circuits

NASA Astrophysics Data System (ADS)

Aumentado, Jose

Parametric coupling has received much attention, in part because it forms the core of many low-noise amplifiers in superconducting quantum information experiments. However, parametric coupling in superconducting circuits is, as a general rule, simple to generate and forms the basis of a methodology for interacting microwave fields at different frequencies. In the quantum regime, this has important consequences, allowing relative novices to do experiments in superconducting circuits today that were previously heroic efforts in quantum optics and cavity-QED. In this talk, I'll give an overview of some of our work demonstrating parametric coupling within the context of circuit-QED as well as some of the possibilities this concept creates in our field.

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…

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.

Physics of the Mind.

PubMed

Perlovsky, Leonid I

2016-01-01

Is it possible to turn psychology into "hard science"? Physics of the mind follows the fundamental methodology of physics in all areas where physics have been developed. What is common among Newtonian mechanics, statistical physics, quantum physics, thermodynamics, theory of relativity, astrophysics… and a theory of superstrings? The common among all areas of physics is a methodology of physics discussed in the first few lines of the paper. Is physics of the mind possible? Is it possible to describe the mind based on the few first principles as physics does? The mind with its variabilities and uncertainties, the mind from perception and elementary cognition to emotions and abstract ideas, to high cognition. Is it possible to turn psychology and neuroscience into "hard" sciences? The paper discusses established first principles of the mind, their mathematical formulations, and a mathematical model of the mind derived from these first principles, mechanisms of concepts, emotions, instincts, behavior, language, cognition, intuitions, conscious and unconscious, abilities for symbols, functions of the beautiful and musical emotions in cognition and evolution. Some of the theoretical predictions have been experimentally confirmed. This research won national and international awards. In addition to summarizing existing results the paper describes new development theoretical and experimental. The paper discusses unsolved theoretical problems as well as experimental challenges for future research.

Physics of the Mind

PubMed Central

Perlovsky, Leonid I.

2016-01-01

Is it possible to turn psychology into “hard science”? Physics of the mind follows the fundamental methodology of physics in all areas where physics have been developed. What is common among Newtonian mechanics, statistical physics, quantum physics, thermodynamics, theory of relativity, astrophysics… and a theory of superstrings? The common among all areas of physics is a methodology of physics discussed in the first few lines of the paper. Is physics of the mind possible? Is it possible to describe the mind based on the few first principles as physics does? The mind with its variabilities and uncertainties, the mind from perception and elementary cognition to emotions and abstract ideas, to high cognition. Is it possible to turn psychology and neuroscience into “hard” sciences? The paper discusses established first principles of the mind, their mathematical formulations, and a mathematical model of the mind derived from these first principles, mechanisms of concepts, emotions, instincts, behavior, language, cognition, intuitions, conscious and unconscious, abilities for symbols, functions of the beautiful and musical emotions in cognition and evolution. Some of the theoretical predictions have been experimentally confirmed. This research won national and international awards. In addition to summarizing existing results the paper describes new development theoretical and experimental. The paper discusses unsolved theoretical problems as well as experimental challenges for future research. PMID:27895558

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.

Engineered Quasi-Phase Matching for Nonlinear Quantum Optics in Waveguides

NASA Astrophysics Data System (ADS)

Van Camp, Mackenzie A.

Entanglement is the hallmark of quantum mechanics. Quantum entanglement--putting two or more identical particles into a non-factorable state--has been leveraged for applications ranging from quantum computation and encryption to high-precision metrology. Entanglement is a practical engineering resource and a tool for sidestepping certain limitations of classical measurement and communication. Engineered nonlinear optical waveguides are an enabling technology for generating entangled photon pairs and manipulating the state of single photons. This dissertation reports on: i) frequency conversion of single photons from the mid-infrared to 843nm as a tool for incorporating quantum memories in quantum networks, ii) the design, fabrication, and test of a prototype broadband source of polarization and frequency entangled photons; and iii) a roadmap for further investigations of this source, including applications in quantum interferometry and high-precision optical metrology. The devices presented herein are quasi-phase-matched lithium niobate waveguides. Lithium niobate is a second-order nonlinear optical material and can mediate optical energy conversion to different wavelengths. This nonlinear effect is the basis of both quantum frequency conversion and entangled photon generation, and is enhanced by i) confining light in waveguides to increase conversion efficiency, and ii) quasi-phase matching, a technique for engineering the second-order nonlinear response by locally altering the direction of a material's polarization vector. Waveguides are formed by diffusing titanium into a lithium niobate wafer. Quasi-phase matching is achieved by electric field poling, with multiple stages of process development and optimization to fabricate the delicate structures necessary for broadband entangled photon generation. The results presented herein update and optimize past fabrication techniques, demonstrate novel optical devices, and propose future avenues for device development. Quantum frequency conversion from 1848nm to 843nm is demonstrated for the first time, with >75% single-photon conversion efficiency. A new electric field poling methodology is presented, combining elements from multiple historical techniques with a new fast-feedback control system. This poling technique is used to fabricate the first chirped-and-apodized Type-II quasi-phase-matched structures in titanium-diffused lithium niobate waveguides, culminating in a measured phasematching spectrum that is predominantly Gaussian ( R2 = 0.80), nearly eight times broader than the unchirped spectrum, and agrees well with simulations.

Charge carrier transport in defective reduced graphene oxide as quantum dots and nanoplatelets in multilayer films

NASA Astrophysics Data System (ADS)

Jimenez, Mawin J. M.; Oliveira, Rafael F.; Almeida, Tiago P.; Hensel Ferreira, Rafael C.; Bufon, Carlos Cesar B.; Rodrigues, Varlei; Pereira-da-Silva, Marcelo A.; Gobbi, Ângelo L.; Piazzetta, Maria H. O.; Riul, Antonio, Jr.

2017-12-01

Graphene is a breakthrough 2D material due to its unique mechanical, electrical, and thermal properties, with considerable responsiveness in real applications. However, the coverage of large areas with pristine graphene is a challenge and graphene derivatives have been alternatively exploited to produce hybrid and composite materials that allow for new developments, considering also the handling of large areas using distinct methodologies. For electronic applications there is significant interest in the investigation of the electrical properties of graphene derivatives and related composites to determine whether the characteristic 2D charge transport of pristine graphene is preserved. Here, we report a systematic study of the charge transport mechanisms of reduced graphene oxide chemically functionalized with sodium polystyrene sulfonate (PSS), named as GPSS. GPSS was produced either as quantum dots (QDs) or nanoplatelets (NPLs), being further nanostructured with poly(diallyldimethylammonium chloride) through the layer-by-layer (LbL) assembly to produce graphene nanocomposites with molecular level control. Current-voltage (I-V) measurements indicated a meticulous growth of the LbL nanostructures onto gold interdigitated electrodes (IDEs), with a space-charge-limited current dominated by a Mott-variable range hopping mechanism. A 2D intra-planar conduction within the GPSS nanostructure was observed, which resulted in effective charge carrier mobility (μ) of 4.7 cm2 V-1 s-1 for the QDs and 34.7 cm2 V-1 s-1 for the NPLs. The LbL assemblies together with the dimension of the materials (QDs or NPLs) were favorably used for the fine tuning and control of the charge carrier mobility inside the LbL nanostructures. Such 2D charge conduction mechanism and high μ values inside an interlocked multilayered assembly containing graphene-based nanocomposites are of great interest for organic devices and functionalization of interfaces.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

NASA Astrophysics Data System (ADS)

Bhavani, K.; Renuga, S.; Muthu, S.; Sankara narayanan, K.

2015-02-01

In this work, colorless crystals of 2-acetoxybenzoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-500 cm-1 and 4000-100 cm-1 respectively. Molecular structure is optimized with the help of density functional theory method (B3LYP) with 6-31+G(d,p), 6-311++G(d,p) basis sets. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the σ∗ antibonding orbitals and E(2) energies confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.

Selecting the optimal synthesis parameters of InP/CdxZn1-xSe quantum dots for a hybrid remote phosphor white LED for general lighting applications.

PubMed

Ryckaert, Jana; Correia, António; Tessier, Mickael D; Dupont, Dorian; Hens, Zeger; Hanselaer, Peter; Meuret, Youri

2017-11-27

Quantum dots can be used in white LEDs for lighting applications to fill the spectral gaps in the combined emission spectrum of the blue pumping LED and a broad band phosphor, in order to improve the source color rendering properties. Because quantum dots are low scattering materials, their use can also reduce the amount of backscattered light which can increase the overall efficiency of the white LED. The absorption spectrum and narrow emission spectrum of quantum dots can be easily tuned by altering their synthesis parameters. Due to the re-absorption events between the different luminescent materials and the light interaction with the LED package, determining the optimal quantum dot properties is a highly non-trivial task. In this paper we propose a methodology to select the optimal quantum dot to be combined with a broad band phosphor in order to realize a white LED with optimal luminous efficacy and CRI. The methodology is based on accurate and efficient simulations using the extended adding-doubling approach that take into account all the optical interactions. The method is elaborated for the specific case of a hybrid, remote phosphor white LED with YAG:Ce phosphor in combination with InP/CdxZn 1-x Se type quantum dots. The absorption and emission spectrum of the quantum dots are generated in function of three synthesis parameters (core size, shell size and cadmium fraction) by a semi-empirical 'quantum dot model' to include the continuous tunability of these spectra. The sufficiently fast simulations allow to scan the full parameter space consisting of these synthesis parameters and luminescent material concentrations in terms of CRI and efficacy. A conclusive visualization of the final performance allows to make a well-considered trade-off between these performance parameters. For the hybrid white remote phosphor LED with YAG:Ce and InP/CdxZn 1-x Se quantum dots a CRI Ra = 90 (with R9>50) and an overall efficacy of 110 lm/W is found.

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)

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.

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

PubMed

Ferrer, Silvia; Ruiz-Pernía, Javier; Martí, Sergio; Moliner, Vicent; Tuñón, Iñaki; Bertrán, Juan; Andrés, Juan

2011-01-01

The development of characterization techniques, advanced synthesis methods, as well as molecular modeling has transformed the study of systems in a well-established research field. The current research challenges in biocatalysis and biotransformation evolve around enzyme discovery, design, and optimization. How can we find or create enzymes that catalyze important synthetic reactions, even reactions that may not exist in nature? What is the source of enzyme catalytic power? To answer these and other related questions, the standard strategies have evolved from trial-and-error methodologies based on chemical knowledge, accumulated experience, and common sense into a clearly multidisciplinary science that allows one to reach the molecular design of tailor-made enzyme catalysts. This is even more so when one refers to enzyme catalysts, for which the detailed structure and composition are known and can be manipulated to introduce well-defined residues which can be implicated in the chemical rearrangements taking place in the active site. The methods and techniques of theoretical and computational chemistry are becoming more and more important in both understanding the fundamental biological roles of enzymes and facilitating their utilization in biotechnology. Improvement of the catalytic function of enzymes is important from scientific and industrial viewpoints, and to put this fact in the actual perspective as well as the potentialities, we recommend the very recent report of Sanderson [Sanderson, K. (2011). Chemistry: enzyme expertise. Nature 471, 397.]. Great fundamental advances have been made toward the ab initio design of enzyme catalysts based on molecular modeling. This has been based on the molecular mechanistic knowledge of the reactions to be catalyzed, together with the development of advanced synthesis and characterization techniques. The corresponding molecular mechanism can be studied by means of powerful quantum chemical calculations. The catalytic active site can be optimized to improve the transition state analogues (TSA) and to enhance the catalytic activity, even improve the active site to favor a desired direction of some promiscuous enzymes. In this chapter, we give a brief introduction, the state of the art, and future prospects and implications of enzyme design. Current computational tools to assist experimentalists for the design and engineering of proteins with desired catalytic properties are described. The interplay between enzyme design, molecular simulations, and experiments will be presented to emphasize the interdisciplinary nature of this research field. This text highlights the recent advances and examples selected from our laboratory are shown, of how the applications of these tools are a first attempt to de novo design of protein active sites. Identification of neutral/advantageous/deleterious mutation platforms can be exploited to penetrate some of Nature's closely guarded secrets of chemical reactivity. In this chapter, we give a brief introduction, the state of the art, and future prospects and implications of enzyme design. The first part describes briefly how the molecular modeling is carried out. Then, we discuss the requirements of hybrid quantum mechanical/molecular mechanics molecular dynamics (QM/MM MD) simulations, analyzing what are the basis of these theoretical methodologies, how we can use them with a view to its application in the study of enzyme catalysis, and what are the best methodologies for assessing its catalytic potential. In the second part, we focus on some selected examples, taking as a common guide the chorismate to prephenate rearrangement, studying the corresponding molecular mechanism in vacuo, in solution and in an enzyme environment. In addition, examples involving catalytic antibodies (CAs) and promiscuous enzymes will be presented. Finally, a special emphasis is made to provide some hints about the logical evolution that can be anticipated in this research field. Moreover, it helps in understanding the open directions in this area of knowledge and highlights the importance of computational approaches in discovering specific drugs and the impact on the rational design of tailor-made enzymes. Copyright © 2011 Elsevier Inc. All rights reserved.

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.

Conformers of CL-20 explosive and ab initio refinement using perturbation theory: implications to detonation mechanisms.

PubMed

Molt, Robert W; Bartlett, Rodney J; Watson, Thomas; Bazanté, Alexandre P

2012-12-13

We have identified the major conformers of CL-20 explosive, otherwise known as 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane, more formally known as 2,4,6,8,10,12-hexanitrohexaazatetracyclo[5.5.0.0]-dodecane, via Monte Carlo search in conformational space through molecular mechanics and subsequent quantum mechanical refinement using perturbation theory. Our search produced enough conformers to account for all of the various forms of CL-20 found in crystals. This suggests that our methodology will be useful in studying the conformational landscape of other nitramines. The energy levels of the conformers found are all within 0.25 eV of one another based on MBPT(2)/6-311G(d,p); consequently, without further refinement from a method such as coupled cluster theory, all conformers may reasonably be populated at STP in the gas phase. We also report the harmonic vibrational frequencies of conformers, including the implications on the mechanism of detonation. In particular, we establish that the weakest N-N nitramine of CL-20 is the cyclohexane equatorial nitramine. This preliminary mapping of the conformers of CL-20 makes it possible to study the mechanism of detonation of this explosive rigorously in future work.

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

Feng, Jun, E-mail: j.feng1@uq.edu.au; Zhang, Yao-Zhong; Gould, Mark D.

We study the quantum correlation and quantum communication channel of both free scalar and fermionic fields in de Sitter space, while the Planckian modification presented by the choice of a particular α-vacuum has been considered. We show the occurrence of degradation of quantum entanglement between field modes for an inertial observer in curved space, due to the radiation associated with its cosmological horizon. Comparing with standard Bunch–Davies choice, the possible Planckian physics causes some extra decrement on the quantum correlation, which may provide the means to detect quantum gravitational effects via quantum information methodology in future. Beyond single-mode approximation, wemore » construct proper Unruh modes admitting general α-vacua, and find a convergent feature of both bosonic and fermionic entanglements. In particular, we show that the convergent points of fermionic entanglement negativity are dependent on the choice of α. Moreover, an one-to-one correspondence between convergent points H{sub c} of negativity and zeros of quantum capacity of quantum channels in de Sitter space has been proved. - Highlights: • Quantum correlation and quantum channel in de Sitter space are studied. • Gibbons–Hawking effect causes entanglement degradation for static observer. • Planckian physics causes extra decrement on quantum correlation. • Convergent feature of negativity relies on the choice of alpha-vacua. • Link between negativity convergence and quantum channel capacity is given.« less

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.

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.

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…

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.

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 transport equation for atomic systems.

NASA Technical Reports Server (NTRS)

Berman, P. R.

1972-01-01

A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

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.

Quantum Dots Applied to Methodology on Detection of Pesticide and Veterinary Drug Residues.

PubMed

Zhou, Jia-Wei; Zou, Xue-Mei; Song, Shang-Hong; Chen, Guan-Hua

2018-02-14

The pesticide and veterinary drug residues brought by large-scale agricultural production have become one of the issues in the fields of food safety and environmental ecological security. It is necessary to develop the rapid, sensitive, qualitative and quantitative methodology for the detection of pesticide and veterinary drug residues. As one of the achievements of nanoscience, quantum dots (QDs) have been widely used in the detection of pesticide and veterinary drug residues. In these methodology studies, the used QD-signal styles include fluorescence, chemiluminescence, electrochemical luminescence, photoelectrochemistry, etc. QDs can also be assembled into sensors with different materials, such as QD-enzyme, QD-antibody, QD-aptamer, and QD-molecularly imprinted polymer sensors, etc. Plenty of study achievements in the field of detection of pesticide and veterinary drug residues have been obtained from the different combinations among these signals and sensors. They are summarized in this paper to provide a reference for the QD application in the detection of pesticide and veterinary drug residues.

Wigner tomography of multispin quantum states

NASA Astrophysics Data System (ADS)

Leiner, David; Zeier, Robert; Glaser, Steffen J.

2017-12-01

We study the tomography of multispin quantum states in the context of finite-dimensional Wigner representations. An arbitrary operator can be completely characterized and visualized using multiple shapes assembled from linear combinations of spherical harmonics [A. Garon, R. Zeier, and S. J. Glaser, Phys. Rev. A 91, 042122 (2015), 10.1103/PhysRevA.91.042122]. We develop a general methodology to experimentally recover these shapes by measuring expectation values of rotated axial spherical tensor operators and provide an interpretation in terms of fictitious multipole potentials. Our approach is experimentally demonstrated for quantum systems consisting of up to three spins using nuclear magnetic resonance spectroscopy.

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.

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.

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.

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.

Towards a theory of intention: An application of quantum mechanics within psychotherapy

NASA Astrophysics Data System (ADS)

Van Wyck, Jennifer

This study incorporated grounded research methodology to analyze and code three fields of research: psychoneuroimmunology, psychokinesis, and guided imagery. The works of Tiller (2001, 2007) and Dyer (2004) were used as a validity check for the grounded theory results and provided further input into a final theory of intention. It was found that intention requires three elements to be most successful in producing targeted outcomes. These include consciousness, thought, and emotion. The emotional aspect of intention had previously been mentioned but never incorporated into earlier theories of intention and appears to be a new finding that has potentially strong implications. The paper concludes with a discussion of how the theory of intention can inform practice in the field of psychotherapy.

Charge transfer interactions and nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone: A vibrational approach

NASA Astrophysics Data System (ADS)

Ravikumar, C.; Joe, I. Hubert; Jayakumar, V. S.

2008-07-01

FT Raman and IR spectra of the crystallized nonlinear optic (NLO) molecule, benzaldehyde phenylhydrazone (BPH) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of BPH have been investigated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). From the optimized geometry, the decrease in C-N bond length indicates the electron delocalization over the region of the molecule. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through ≻Cdbnd N-N≺ skeleton.

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.

Quantum Statistical Mechanics on a Quantum Computer

NASA Astrophysics Data System (ADS)

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

We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.

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

NASA Astrophysics Data System (ADS)

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

2015-08-01

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

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

NASA Astrophysics Data System (ADS)

Rouxinol, Francisco; Hao, Hugo; Lahaye, Matt

2015-03-01

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

Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator

NASA Astrophysics Data System (ADS)

Ovartchaiyapong, Preeti; Lee, Kenneth W.; Myers, Bryan A.; Jayich, Ania C. Bleszynski

2014-07-01

The development of hybrid quantum systems is central to the advancement of emerging quantum technologies, including quantum information science and quantum-assisted sensing. The recent demonstration of high-quality single-crystal diamond resonators has led to significant interest in a hybrid system consisting of nitrogen-vacancy centre spins that interact with the resonant phonon modes of a macroscopic mechanical resonator through crystal strain. However, the nitrogen-vacancy spin-strain interaction has not been well characterized. Here, we demonstrate dynamic, strain-mediated coupling of the mechanical motion of a diamond cantilever to the spin of an embedded nitrogen-vacancy centre. Via quantum control of the spin, we quantitatively characterize the axial and transverse strain sensitivities of the nitrogen-vacancy ground-state spin. The nitrogen-vacancy centre is an atomic scale sensor and we demonstrate spin-based strain imaging with a strain sensitivity of 3 × 10-6 strain Hz-1/2. Finally, we show how this spin-resonator system could enable coherent spin-phonon interactions in the quantum regime.

Potential Functions and the Characterization of Economics-Based Information

NASA Astrophysics Data System (ADS)

Haven, Emmanuel

2015-10-01

The formulation of quantum mechanics as a diffusion process by Nelson (Phys Rev 150:1079-1085, 1966) provides for an interesting approach on how we may transit from classical mechanics into quantum mechanics. Besides the presence of the real potential function, another type of potential function (often denoted as `quantum potential') forms an intrinsic part of this theory. In this paper we attempt to show how both types of potential functions can have a use in a resolutely macroscopic context like financial asset pricing. We are particularly interested in uncovering how the `quantum potential' can add to the economics-based relevant information which is already supplied by the real potential function.

Monogamy equalities for qubit entanglement from Lorentz invariance.

PubMed

Eltschka, Christopher; Siewert, Jens

2015-04-10

A striking result from nonrelativistic quantum mechanics is the monogamy of entanglement, which states that a particle can be maximally entangled only with one other party, not with several ones. While there is the exact quantitative relation for three qubits and also several inequalities describing monogamy properties, it is not clear to what extent exact monogamy relations are a general feature of quantum mechanics. We prove that in all many-qubit systems there exist strict monogamy laws for quantum correlations. They come about through the curious relationship between the nonrelativistic quantum mechanics of qubits and Minkowski space. We elucidate the origin of entanglement monogamy from this symmetry perspective and provide recipes to construct new families of such equalities.

A Nanotechnology Enhancement to Moore’s Law

DTIC Science & Technology

2013-01-01

suggested that quantummechanics may be playing a role in consciousness , if a quantum mechanical model of mind and consciousness was developed, this would...necessary enhancement by an increasingly maturing nanotechnology and facing the inevitable quantum -mechanical atomic and nuclei limits. Since we cannot...important. (ii) Quantum computing: The other types of transistor material are rapidly developed in laboratories worldwide, for example, Spintronics

Quantum mechanics: why complex Hilbert space?

PubMed

Cassinelli, G; Lahti, P

2017-11-13

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'. © 2017 The Author(s).

Quantum approach to classical statistical mechanics.

PubMed

Somma, R D; Batista, C D; Ortiz, G

2007-07-20

We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to extend the scope of standard optimization methods by unifying them under a general framework. The quantum annealing method is naturally extended to simulate classical systems at finite temperatures. We derive the rates to assure convergence to the optimal thermodynamic state using the adiabatic theorem of quantum mechanics. For simulated and quantum annealing, we obtain the asymptotic rates of T(t) approximately (pN)/(k(B)logt) and gamma(t) approximately (Nt)(-c/N), for the temperature and magnetic field, respectively. Other annealing strategies are also discussed.

Quantum dice rolling: a multi-outcome generalization of quantum coin flipping

NASA Astrophysics Data System (ADS)

Aharon, N.; Silman, J.

2010-03-01

The problem of quantum dice rolling (DR)—a generalization of the problem of quantum coin flipping (CF) to more than two outcomes and parties—is studied in both its weak and strong variants. We prove by construction that quantum mechanics allows for (i) weak N-sided DR admitting arbitrarily small bias for any N and (ii) two-party strong N-sided DR saturating Kitaev's bound for any N. To derive (ii) we also prove by construction that quantum mechanics allows for (iii) strong imbalanced CF saturating Kitaev's bound for any degree of imbalance. Furthermore, as a corollary of (ii) we introduce a family of optimal 2m-party strong nm-sided DR protocols for any pair m and n.

Superposing pure quantum states with partial prior information

NASA Astrophysics Data System (ADS)

Dogra, Shruti; Thomas, George; Ghosh, Sibasish; Suter, Dieter

2018-05-01

The principle of superposition is an intriguing feature of quantum mechanics, which is regularly exploited in many different circumstances. A recent work [M. Oszmaniec et al., Phys. Rev. Lett. 116, 110403 (2016), 10.1103/PhysRevLett.116.110403] shows that the fundamentals of quantum mechanics restrict the process of superimposing two unknown pure states, even though it is possible to superimpose two quantum states with partial prior knowledge. The prior knowledge imposes geometrical constraints on the choice of input states. We discuss an experimentally feasible protocol to superimpose multiple pure states of a d -dimensional quantum system and carry out an explicit experimental realization for two single-qubit pure states with partial prior information on a two-qubit NMR quantum information processor.

Photosynthetic Energy Transfer at the Quantum/Classical Border.

PubMed

Keren, Nir; Paltiel, Yossi

2018-06-01

Quantum mechanics diverges from the classical description of our world when very small scales or very fast processes are involved. Unlike classical mechanics, quantum effects cannot be easily related to our everyday experience and are often counterintuitive to us. Nevertheless, the dimensions and time scales of the photosynthetic energy transfer processes puts them close to the quantum/classical border, bringing them into the range of measurable quantum effects. Here we review recent advances in the field and suggest that photosynthetic processes can take advantage of the sensitivity of quantum effects to the environmental 'noise' as means of tuning exciton energy transfer efficiency. If true, this design principle could be a base for 'nontrivial' coherent wave property nano-devices. Copyright © 2018 Elsevier Ltd. All rights reserved.

Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

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

Basilevsky, M. V.; Mitina, E. A.; Odinokov, A. V.

The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, whichmore » describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ{sub 0}=ℏω{sub 0}/k{sub B}T where ω{sub 0} is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ{sub 0} < 1 − 3) and for low (ξ{sub 0}≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T→ 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode/medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the present approach to the Marcus ET theory and to the quantum-statistical reaction rate theory [V. G. Levich and R. R. Dogonadze, Dokl. Akad. Nauk SSSR, Ser. Fiz. Khim. 124, 213 (1959); J. Ulstrup, Charge Transfer in Condensed Media (Springer, Berlin, 1979); M. Bixon and J. Jortner, Adv. Chem. Phys. 106, 35 (1999)] underlying it is discussed and illustrated by the results of computations for practically important target systems.« less

Quantum Information Biology: From Information Interpretation of Quantum Mechanics to Applications in Molecular Biology and Cognitive Psychology

NASA Astrophysics Data System (ADS)

Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

2015-10-01

We discuss foundational issues of quantum information biology (QIB)—one of the most successful applications of the quantum formalism outside of physics. QIB provides a multi-scale model of information processing in bio-systems: from proteins and cells to cognitive and social systems. This theory has to be sharply distinguished from "traditional quantum biophysics". The latter is about quantum bio-physical processes, e.g., in cells or brains. QIB models the dynamics of information states of bio-systems. We argue that the information interpretation of quantum mechanics (its various forms were elaborated by Zeilinger and Brukner, Fuchs and Mermin, and D' Ariano) is the most natural interpretation of QIB. Biologically QIB is based on two principles: (a) adaptivity; (b) openness (bio-systems are fundamentally open). These principles are mathematically represented in the framework of a novel formalism— quantum adaptive dynamics which, in particular, contains the standard theory of open quantum systems.

Investigating and improving student understanding of quantum mechanical observables and their corresponding operators in Dirac notation

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2018-01-01

In quantum mechanics, for every physical observable, there is a corresponding Hermitian operator. According to the most common interpretation of quantum mechanics, measurement of an observable collapses the quantum state into one of the possible eigenstates of the operator and the corresponding eigenvalue is measured. Since Dirac notation is an elegant notation that is commonly used in upper-level quantum mechanics, it is important that students learn to express quantum operators corresponding to observables in Dirac notation in order to apply the quantum formalism effectively in diverse situations. Here we focus on an investigation that suggests that, even though Dirac notation is used extensively, many advanced undergraduate and PhD students in physics have difficulty expressing the identity operator and other Hermitian operators corresponding to physical observables in Dirac notation. We first describe the difficulties students have with expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We then discuss how the difficulties found via written surveys and individual interviews were used as a guide in the development of a quantum interactive learning tutorial (QuILT) to help students develop a good grasp of these concepts. The QuILT strives to help students become proficient in expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We also discuss the effectiveness of the QuILT based on in-class evaluations.

Quantum back-action-evading measurement of motion in a negative mass reference frame

NASA Astrophysics Data System (ADS)

Møller, Christoffer B.; Thomas, Rodrigo A.; Vasilakis, Georgios; Zeuthen, Emil; Tsaturyan, Yeghishe; Balabas, Mikhail; Jensen, Kasper; Schliesser, Albert; Hammerer, Klemens; Polzik, Eugene S.

2017-07-01

Quantum mechanics dictates that a continuous measurement of the position of an object imposes a random quantum back-action (QBA) perturbation on its momentum. This randomness translates with time into position uncertainty, thus leading to the well known uncertainty on the measurement of motion. As a consequence of this randomness, and in accordance with the Heisenberg uncertainty principle, the QBA puts a limitation—the so-called standard quantum limit—on the precision of sensing of position, velocity and acceleration. Here we show that QBA on a macroscopic mechanical oscillator can be evaded if the measurement of motion is conducted in the reference frame of an atomic spin oscillator. The collective quantum measurement on this hybrid system of two distant and disparate oscillators is performed with light. The mechanical oscillator is a vibrational ‘drum’ mode of a millimetre-sized dielectric membrane, and the spin oscillator is an atomic ensemble in a magnetic field. The spin oriented along the field corresponds to an energetically inverted spin population and realizes a negative-effective-mass oscillator, while the opposite orientation corresponds to an oscillator with positive effective mass. The QBA is suppressed by -1.8 decibels in the negative-mass setting and enhanced by 2.4 decibels in the positive-mass case. This hybrid quantum system paves the way to entanglement generation and distant quantum communication between mechanical and spin systems and to sensing of force, motion and gravity beyond the standard quantum limit.

A rational explanation of wave-particle duality of light

NASA Astrophysics Data System (ADS)

Rashkovskiy, S. A.

2013-10-01

The wave-particle duality is a fundamental property of the nature. At the same time, it is one of the greatest mysteries of modern physics. This gave rise to a whole direction in quantum physics - the interpretation of quantum mechanics. The Wiener experiments demonstrating the wave-particle duality of light are discussed. It is shown that almost all interpretations of quantum mechanics allow explaining the double-slit experiments, but are powerless to explain the Wiener experiments. The reason of the paradox, associated with the wave-particle duality is analyzed. The quantum theory consists of two independent parts: (i) the dynamic equations describing the behavior of a quantum object (for example, the Schrodinger or Maxwell equations), and (ii) the Born's rule, the relation between the wave function and the probability of finding the particle at a given point. It is shown that precisely the Born's rule results in paradox in explaining the wave-particle duality. In order to eliminate this paradox, we propose a new rational interpretation of the wave-particle duality and associated new rule, connecting the corpuscular and wave properties of quantum objects. It is shown that this new rational interpretation of the wave-particle duality allows using the classic images of particle and wave in explaining the quantum mechanical and optical phenomena, does not result in paradox in explaining the doubleslit experiments and Wiener experiments, and does not contradict to the modern quantum mechanical concepts. It is shown that the Born's rule follows immediately from proposed new rules as an approximation.

Spekkens’ toy model in all dimensions and its relationship with stabiliser quantum mechanics

NASA Astrophysics Data System (ADS)

Catani, Lorenzo; E Browne, Dan

2017-07-01

Spekkens’ toy model is a non-contextual hidden variable model with an epistemic restriction, a constraint on what an observer can know about reality. The aim of the model, developed for continuous and discrete prime degrees of freedom, is to advocate the epistemic view of quantum theory, where quantum states are states of incomplete knowledge about a deeper underlying reality. Many aspects of quantum mechanics and protocols from quantum information can be reproduced in the model. In spite of its significance, a number of aspects of Spekkens’ model remained incomplete. Formal rules for the update of states after measurement had not been written down, and the theory had only been constructed for prime-dimensional and infinite dimensional systems. In this work, we remedy this, by deriving measurement update rules and extending the framework to derive models in all dimensions, both prime and non-prime. Stabiliser quantum mechanics (SQM) is a sub-theory of quantum mechanics with restricted states, transformations and measurements. First derived for the purpose of constructing error correcting codes, it now plays a role in many areas of quantum information theory. Previously, it had been shown that Spekkens’ model was operationally equivalent to SQM in the case of odd prime dimensions. Here, exploiting known results on Wigner functions, we extend this to show that Spekkens’ model is equivalent to SQM in all odd dimensions, prime and non-prime. This equivalence provides new technical tools for the study of technically difficult compound-dimensional SQM.

Quantum back-action-evading measurement of motion in a negative mass reference frame.

PubMed

Møller, Christoffer B; Thomas, Rodrigo A; Vasilakis, Georgios; Zeuthen, Emil; Tsaturyan, Yeghishe; Balabas, Mikhail; Jensen, Kasper; Schliesser, Albert; Hammerer, Klemens; Polzik, Eugene S

2017-07-12

Quantum mechanics dictates that a continuous measurement of the position of an object imposes a random quantum back-action (QBA) perturbation on its momentum. This randomness translates with time into position uncertainty, thus leading to the well known uncertainty on the measurement of motion. As a consequence of this randomness, and in accordance with the Heisenberg uncertainty principle, the QBA puts a limitation-the so-called standard quantum limit-on the precision of sensing of position, velocity and acceleration. Here we show that QBA on a macroscopic mechanical oscillator can be evaded if the measurement of motion is conducted in the reference frame of an atomic spin oscillator. The collective quantum measurement on this hybrid system of two distant and disparate oscillators is performed with light. The mechanical oscillator is a vibrational 'drum' mode of a millimetre-sized dielectric membrane, and the spin oscillator is an atomic ensemble in a magnetic field. The spin oriented along the field corresponds to an energetically inverted spin population and realizes a negative-effective-mass oscillator, while the opposite orientation corresponds to an oscillator with positive effective mass. The QBA is suppressed by -1.8 decibels in the negative-mass setting and enhanced by 2.4 decibels in the positive-mass case. This hybrid quantum system paves the way to entanglement generation and distant quantum communication between mechanical and spin systems and to sensing of force, motion and gravity beyond the standard quantum limit.

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.

An inquiry-based approach to the Franck-Hertz experiment

NASA Astrophysics Data System (ADS)

Persano Adorno, Dominique; Pizzolato, Nicola

2016-05-01

The practice of scientists and engineers is today exerted within interdisciplinary contexts, placed at the intersections of different research fields, including nanoscale science. The development of the required competences is based on an effective science and engineering instruction, which should be able to drive the students towards a deeper understanding of quantum mechanics fundamental concepts and, at the same time, strengthen their reasoning skills and transversal abilities. In this study we report the results of an inquiry-driven learning path experienced by a sample of 12 electronic engineering undergraduates engaged to perform the Franck-Hertz experiment. Before being involved in this experimental activity, the students received a traditional lecture-based instruction on the fundamental concepts of quantum mechanics, but their answers to an open-ended questionnaire, administered at the beginning of the inquiry activity, demonstrated that the acquired knowledge was characterized by a strictly theoretical vision of quantum science, basically in terms of an artificial mathematical framework having very poor connections with the real world. The Franck Hertz experiment was introduced to the students by starting from the problem of finding an experimental confirmation of the Bohr's postulates asserting that atoms can absorb energy only in quantum portions. The whole activity has been videotaped and this allowed us to deeply analyse the student perception's change about the main concepts of quantum mechanics. We have found that the active participation to this learning experience favored the building of cognitive links among student theoretical perceptions of quantum mechanics and their vision of quantum phenomena, within an everyday context of knowledge. Furthermore, our findings confirm the benefits of integrating traditional lecture-based instruction on quantum mechanics with learning experiences driven by inquiry-based teaching strategies.

Unified Field Mechanics: A Brief Introduction

NASA Astrophysics Data System (ADS)

Amoroso, Richard L.

Recently we hear more and more physicists saying, `spacetime is doomed', `spacetime is a mirage', the `end of spacetime', `spacetime is not fundamental but emergent' etc. "Henceforth space by itself and time by itself are doomed to fade into the mere shadows, and only a union of the two will preserve an independent reality." - 1908 Hermann Minkowski. We have come full circle from the time of Minkowski's 1908 statement to the brink of an imminent new age of discovery. The basis of our understanding of the natural world has evolved in modern times from Newtonian Mechanics to the 2nd regime of Quantum Mechanics; and now to the threshold of a 3rd regime - Unified Field Mechanics (UFM). The Planck scale stochastic quantum realm can no longer be considered the `basement' or fundamental level of reality. As hard as quantum reality was to imagine so is the fact that the quantum domain is a manifold of finite radius; and that the `sacrosanct - indelible' Quantum Uncertainty Principle can now be surmounted. For decades main stream physicists have been stymied by efforts to reconcile General Relativity with Quantum Mechanics. The stumbling block lies with the two theories conflicting views of space and time: For quantum theory, space and time offer a fixed backcloth against which particles move. In Einstein's relativities, space and time are not only inextricably linked, but the resultant spacetime is warped by the matter within it. In our nascent UFM paradigm for arcane reasons the quantum manifold is not the regime of integration with gravity; it is instead integrated with the domain of the unified field where the forces of nature are deemed to unify. We give a simplistic survey of the fundamental premises of UFM and summarize experimental protocols to falsify the model at this stage of the paradigm's development.

Mechanical equivalent of quantum heat engines.

PubMed

Arnaud, Jacques; Chusseau, Laurent; Philippe, Fabrice

2008-06-01

Quantum heat engines employ as working agents multilevel systems instead of classical gases. We show that under some conditions quantum heat engines are equivalent to a series of reservoirs at different altitudes containing balls of various weights. A cycle consists of picking up at random a ball from one reservoir and carrying it to the next, thereby performing or absorbing some work. In particular, quantum heat engines, employing two-level atoms as working agents, are modeled by reservoirs containing balls of weight 0 or 1. The mechanical model helps us prove that the maximum efficiency of quantum heat engines is the Carnot efficiency. Heat pumps and negative temperatures are considered.

Controlled Quantum Packets

NASA Technical Reports Server (NTRS)

DeMartino, Salvatore; DeSiena, Silvio

1996-01-01

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

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.

PubMed

Mata, Ricardo A

2010-05-21

In this Perspective, several developments in the field of quantum mechanics/molecular mechanics (QM/MM) approaches are reviewed. Emphasis is placed on the use of correlated wavefunction theory and new state of the art methods for the treatment of large quantum systems. Until recently, computational chemistry approaches to large/complex chemical problems have seldom been considered as tools for quantitative predictions. However, due to the tremendous development of computational resources and new quantum chemical methods, it is nowadays possible to describe the electronic structure of biomolecules at levels of theory which a decade ago were only possible for system sizes of up to 20 atoms. These advances are here outlined in the context of QM/MM. The article concludes with a short outlook on upcoming developments and possible bottlenecks for future applications.

Complex Teichmüller Space below the Planck Length for the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Winterberg, Friedwardt

2014-03-01

As Newton's mysterious action at a distance law of gravity was explained as a Riemannian geometry by Einstein, it is proposed that the likewise mysterious non-local quantum mechanics is explained by the analytic continuation below the Planck length into a complex Teichmüller space. Newton's theory worked extremely well, as does quantum mechanics, but no satisfactory explanation has been given for quantum mechanics. In one space dimension, sufficient to explain the EPR paradox, the Teichmüller space is reduced to a space of complex Riemann surfaces. Einstein's curved space-time theory of gravity was confirmed by a tiny departure from Newton's theory in the motion of the planet Mercury, and an experiment is proposed to demonstrate the possible existence of a Teichmüller space below the Planck length.

Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy.

PubMed

Gambarota, Giulio

2017-07-15

Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation. Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection. In this review, we will examine quantum mechanics simulations based on the density matrix formalism. The density matrix was introduced by von Neumann in 1927 to take into account statistical effects within the theory of quantum mechanics. We will discuss the main steps of the density matrix simulation of an arbitrary spin system and show some examples for the strongly coupled two spin system. Copyright © 2016 Elsevier Inc. All rights reserved.

Wigner functions for noncommutative quantum mechanics: A group representation based construction

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

Chowdhury, S. Hasibul Hassan, E-mail: shhchowdhury@gmail.com; Department of Mathematics and Statistics, Concordia University, Montréal, Québec H3G 1M8; Ali, S. Twareque, E-mail: twareque.ali@concordia.ca

This paper is devoted to the construction and analysis of the Wigner functions for noncommutative quantum mechanics, their marginal distributions, and star-products, following a technique developed earlier, viz, using the unitary irreducible representations of the group G{sub NC}, which is the three fold central extension of the Abelian group of ℝ{sup 4}. These representations have been exhaustively studied in earlier papers. The group G{sub NC} is identified with the kinematical symmetry group of noncommutative quantum mechanics of a system with two degrees of freedom. The Wigner functions studied here reflect different levels of non-commutativity—both the operators of position and thosemore » of momentum not commuting, the position operators not commuting and finally, the case of standard quantum mechanics, obeying the canonical commutation relations only.« less

Measurements in Quantum Mechanics and von NEUMANN's Model

NASA Astrophysics Data System (ADS)

Mello, Pier A.; Johansen, Lars M.

2010-12-01

Many textbooks on Quantum Mechanics are not very precise as to the meaning of making a measurement: as a consequence, they frequently make assertions which are not based on a dynamical description of the measurement process. A model proposed by von Neumann allows a dynamical description of measurement in Quantum Mechanics, including the measuring instrument in the formalism. In this article we apply von Neumann's model to illustrate the measurement of an observable by means of a measuring instrument and show how various results, which are sometimens postulated without a dynamical basis, actually emerge. We also investigate the more complex, intriguing and fundamental problem of two successive measurements in Quantum Mechanics, extending von Neumann's model to two measuring instruments. We present a description which allows obtaining, in a unified way, various results that have been given in the literature.

Quantum Optomechanics with Silicon Nanostructures

NASA Astrophysics Data System (ADS)

Safavi-Naeini, Amir H.

Mechanical resonators are the most basic and ubiquitous physical systems known. In on-chip form, they are used to process high frequency signals in every cell phone, television, and laptop. They have also been in the last few decades in different shapes and forms, a critical part of progress in quantum information sciences with kilogram scale mirrors for gravitational wave detection measuring motion at its quantum limits, and the motion of single ions being used to link qubits for quantum computation. Optomechanics is a field primarily concerned with coupling light to the motion of mechanical structures. This thesis contains descriptions of recent work with mechanical systems in the megahertz to gigahertz frequency range, formed by nanofabricating novel photonic/phononic structures on a silicon chip. These structures are designed to have both optical and mechanical resonances, and laser light is used to address and manipulate their motional degrees of freedom through radiation pressure forces. We laser cool these mechanical resonators to their ground states, and observe for the first time the quantum zero-point motion of a nanomechanical resonator. Conversely, we show that engineered mechanical resonances drastically modify the optical response of our structures, creating large effective optical nonlinearities not present in bulk silicon. We experimentally demonstrate aspects of these nonlinearities by proposing and observing ``electromagnetically induced transparency'' and light slowed down to 6 m/s, as well as wavelength conversion, and generation of nonclassical optical radiation. Finally, the application of optomechanics to longstanding problems in quantum and classical communications are proposed and investigated.

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.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

QuVis interactive simulations: tools to support quantum mechanics instruction

NASA Astrophysics Data System (ADS)

Kohnle, Antje

2015-04-01

Quantum mechanics holds a fascination for many students, but its mathematical complexity and counterintuitive results can present major barriers. The QuVis Quantum Mechanics Visualization Project (www.st-andrews.ac.uk/physics/quvis) aims to overcome these issues through the development and evaluation of interactive simulations with accompanying activities for the learning and teaching of quantum mechanics. Over 90 simulations are now available on the QuVis website. One collection of simulations is embedded in the Institute of Physics Quantum Physics website (quantumphysics.iop.org), which consists of freely available resources for an introductory course in quantum mechanics starting from two-level systems. Simulations support model-building by reducing complexity, focusing on fundamental ideas and making the invisible visible. They promote engaged exploration, sense-making and linking of multiple representations, and include high levels of interactivity and direct feedback. Simulations are research-based and evaluation with students informs all stages of the development process. Simulations are iteratively refined using student feedback in individual observation sessions and in-class trials. Evaluation has shown that the simulations can help students learn quantum mechanics concepts at both the introductory and advanced undergraduate level and that students perceive simulations to be beneficial to their learning. Recent activity includes the launch of a new collection of HTML5 simulations that run on both desktop and tablet-based devices and the introduction of a goal and reward structure in simulations through the inclusion of challenges. This presentation will give an overview of the QuVis resources, highlight recent work and outline future plans. QuVis is supported by the UK Institute of Physics, the UK Higher Education Academy and the University of St Andrews.

Quantum mechanical force field for water with explicit electronic polarization.

PubMed

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

2013-08-07

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

Mechanisms of SN2 reactions: insights from a nearside/farside analysis.

PubMed

Hennig, Carsten; Schmatz, Stefan

2015-10-28

A nearside/farside analysis of differential cross sections has been performed for the complex-forming SN2 reaction Cl(-) + CH3Br → ClCH3 + Br(-). It is shown that for low rotational quantum numbers a direct "nearside" reaction mechanism plays an important role and leads to anisotropic differential cross sections. For high rotational quantum numbers, indirect mechanisms via a long-lived intermediate complex are prevalent (independent of a nearside/farside configuration), leading to isotropic cross sections. Quantum mechanical interference can be significant at specific energies or angles. Averaging over energies and angles reveals that the nearside/farside decomposition in a semiclassical interpretation can reasonably account for the analysis of the reaction mechanism.

Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism.

PubMed

Hamada, Yojiro; Kanematsu, Yusuke; Tachikawa, Masanori

2016-10-11

The sialyltransferase is an enzyme that transfers the sialic acid moiety from cytidine 5'-monophospho-N-acetyl-neuraminic acid (CMP-NeuAc) to the terminal position of glycans. To elucidate the catalytic mechanism of sialyltransferase, we explored the potential energy surface along the sialic acid transfer reaction coordinates by the hybrid quantum mechanics/molecular mechanics method on the basis of the crystal structure of sialyltransferase CstII. Our calculation demonstrated that CstII employed an S N 1-like reaction mechanism via the formation of a short-lived oxocarbenium ion intermediate. The computational barrier height was 19.5 kcal/mol, which reasonably corresponded with the experimental reaction rate. We also found that two tyrosine residues (Tyr156 and Tyr162) played a vital role in stabilizing the intermediate and the transition states by quantum mechanical interaction with CMP.

Optical modeling based on mean free path calculations for quantum dot phosphors applied to optoelectronic devices.

PubMed

Shin, Min-Ho; Kim, Hyo-Jun; Kim, Young-Joo

2017-02-20

We proposed an optical simulation model for the quantum dot (QD) nanophosphor based on the mean free path concept to understand precisely the optical performance of optoelectronic devices. A measurement methodology was also developed to get the desired optical characteristics such as the mean free path and absorption spectra for QD nanophosphors which are to be incorporated into the simulation. The simulation results for QD-based white LED and OLED displays show good agreement with the experimental values from the fabricated devices in terms of spectral power distribution, chromaticity coordinate, CCT, and CRI. The proposed simulation model and measurement methodology can be applied easily to the design of lots of optoelectronics devices using QD nanophosphors to obtain high efficiency and the desired color characteristics.

Gradual Introduction of Some Aspects of Quantum Mechanics in a High School Curriculum.

ERIC Educational Resources Information Center

Cuppari, A.; Rinaudo, G.; Robutti, O.; Violino, P.

1997-01-01

Suggests that the basic concepts of quantum mechanics can be introduced at the high school level by considering the action of classical mechanics, then introducing Planck's constant as the granularity of that action. Uses the periodic motion of a spring as a practical example. (AIM)

Investigating Learners' Epistemological Framings of Quantum Mechanics

ERIC Educational Resources Information Center

Dini, Vesal

2017-01-01

Classical mechanics challenges students to use their intuitions and experiences as a basis for understanding, in effect to approach learning as "a refinement of everyday thinking'' (Einstein, 1936). Moving on to quantum mechanics (QM), students, like physicists, need to adjust this approach, in particular with respect to the roles that…

Quantum mechanics in noninertial reference frames: Violations of the nonrelativistic equivalence principle

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

Klink, W.H.; Wickramasekara, S., E-mail: wickrama@grinnell.edu; Department of Physics, Grinnell College, Grinnell, IA 50112

2014-01-15

In previous work we have developed a formulation of quantum mechanics in non-inertial reference frames. This formulation is grounded in a class of unitary cocycle representations of what we have called the Galilean line group, the generalization of the Galilei group that includes transformations amongst non-inertial reference frames. These representations show that in quantum mechanics, just as is the case in classical mechanics, the transformations to accelerating reference frames give rise to fictitious forces. A special feature of these previously constructed representations is that they all respect the non-relativistic equivalence principle, wherein the fictitious forces associated with linear acceleration canmore » equivalently be described by gravitational forces. In this paper we exhibit a large class of cocycle representations of the Galilean line group that violate the equivalence principle. Nevertheless the classical mechanics analogue of these cocycle representations all respect the equivalence principle. -- Highlights: •A formulation of Galilean quantum mechanics in non-inertial reference frames is given. •The key concept is the Galilean line group, an infinite dimensional group. •A large class of general cocycle representations of the Galilean line group is constructed. •These representations show violations of the equivalence principle at the quantum level. •At the classical limit, no violations of the equivalence principle are detected.« less

OpenFlow arbitrated programmable network channels for managing quantum metadata

DOE PAGES

Dasari, Venkat R.; Humble, Travis S.

2016-10-10

Quantum networks must classically exchange complex metadata between devices in order to carry out information for protocols such as teleportation, super-dense coding, and quantum key distribution. Demonstrating the integration of these new communication methods with existing network protocols, channels, and data forwarding mechanisms remains an open challenge. Software-defined networking (SDN) offers robust and flexible strategies for managing diverse network devices and uses. We adapt the principles of SDN to the deployment of quantum networks, which are composed from unique devices that operate according to the laws of quantum mechanics. We show how quantum metadata can be managed within a software-definedmore » network using the OpenFlow protocol, and we describe how OpenFlow management of classical optical channels is compatible with emerging quantum communication protocols. We next give an example specification of the metadata needed to manage and control quantum physical layer (QPHY) behavior and we extend the OpenFlow interface to accommodate this quantum metadata. Here, we conclude by discussing near-term experimental efforts that can realize SDN’s principles for quantum communication.« less

OpenFlow arbitrated programmable network channels for managing quantum metadata

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

Dasari, Venkat R.; Humble, Travis S.

Quantum networks must classically exchange complex metadata between devices in order to carry out information for protocols such as teleportation, super-dense coding, and quantum key distribution. Demonstrating the integration of these new communication methods with existing network protocols, channels, and data forwarding mechanisms remains an open challenge. Software-defined networking (SDN) offers robust and flexible strategies for managing diverse network devices and uses. We adapt the principles of SDN to the deployment of quantum networks, which are composed from unique devices that operate according to the laws of quantum mechanics. We show how quantum metadata can be managed within a software-definedmore » network using the OpenFlow protocol, and we describe how OpenFlow management of classical optical channels is compatible with emerging quantum communication protocols. We next give an example specification of the metadata needed to manage and control quantum physical layer (QPHY) behavior and we extend the OpenFlow interface to accommodate this quantum metadata. Here, we conclude by discussing near-term experimental efforts that can realize SDN’s principles for quantum communication.« less

Student understanding of time dependence in quantum mechanics

NASA Astrophysics Data System (ADS)

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

2015-12-01

[This paper is part of the Focused Collection on Upper Division Physics Courses.] 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 the key role of the energy eigenbasis in determining the time dependence of wave functions. Through analysis of student responses to a set of four interrelated tasks, we categorize some of the difficulties that underlie common errors. The conceptual and reasoning difficulties that have been identified are illustrated through student responses to four sets of questions administered at different points in a junior-level course on quantum mechanics. Evidence is also given that the problems persist throughout undergraduate instruction and into the graduate level.

Devil's staircases, quantum dimer models, and stripe formation in strong coupling models of quantum frustration.

NASA Astrophysics Data System (ADS)

Raman, Kumar; Papanikolaou, Stefanos; Fradkin, Eduardo

2007-03-01

We construct a two-dimensional microscopic model of interacting quantum dimers that displays an infinite number of periodic striped phases in its T=0 phase diagram. The phases form an incomplete devil's staircase and the period becomes arbitrarily large as the staircase is traversed. The Hamiltonian has purely short-range interactions, does not break any symmetries, and is generic in that it does not involve the fine tuning of a large number of parameters. Our model, a quantum mechanical analog of the Pokrovsky-Talapov model of fluctuating domain walls in two dimensional classical statistical mechanics, provides a mechanism by which striped phases with periods large compared to the lattice spacing can, in principle, form in frustrated quantum magnetic systems with only short-ranged interactions and no explicitly broken symmetries. Please see cond-mat/0611390 for more details.

Classical and quantum filaments in the ground state of trapped dipolar Bose gases

NASA Astrophysics Data System (ADS)

Cinti, Fabio; Boninsegni, Massimo

2017-07-01

We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.

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

PubMed

Liu, Jian; Miller, William H

2011-03-14

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

A modified Lax-Phillips scattering theory for quantum mechanics

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

Strauss, Y., E-mail: ystrauss@cs.bgu.ac.il

The Lax-Phillips scattering theory is an appealing abstract framework for the analysis of scattering resonances. Quantum mechanical adaptations of the theory have been proposed. However, since these quantum adaptations essentially retain the original structure of the theory, assuming the existence of incoming and outgoing subspaces for the evolution and requiring the spectrum of the generator of evolution to be unbounded from below, their range of applications is rather limited. In this paper, it is shown that if we replace the assumption regarding the existence of incoming and outgoing subspaces by the assumption of the existence of Lyapunov operators for themore » quantum evolution (the existence of which has been proved for certain classes of quantum mechanical scattering problems), then it is possible to construct a structure analogous to the Lax-Phillips structure for scattering problems for which the spectrum of the generator of evolution is bounded from below.« less

Nilpotent Quantum Mechanics: Analogues and Applications

NASA Astrophysics Data System (ADS)

Marcer, Peter; Rowlands, Peter

2017-07-01

The most significant characteristic of nilpotent quantum mechanics is that the quantum system (fermion state) and its environment (vacuum) are, in mathematical terms, mirror images of each other. So a change in one automatically leads to corresponding changes in the other. We have used this characteristic as a model for self-organization, which has applications well beyond quantum physics. The nilpotent structure has also been identified as being constructed from two commutative vector spaces. This construction has a number of identifiable characteristics which we can expect to find in systems where self-organization is dominant, and a case presented after the publication of a paper by us on ‘The ‘Logic’ of Self-Organizing Systems’,1 in the organization of the neurons in the visual cortex. We expect to find many more complex systems where our general principles, based, by analogy, on nilpotent quantum mechanics, will apply.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

Separability and Non-Individuality: Is It Possible to Conciliate (At Least A Form Of) Einstein's Realism with Quantum Mechanics?

NASA Astrophysics Data System (ADS)

Krause, Décio; Arenhart, Jonas R. B.

2014-12-01

In this paper we argue that physical theories, including quantum mechanics, refer to some kind of `objects', even if only implicitly. We raise questions about the logico-mathematical apparatuses commonly employed in such theories, bringing to light some metaphysical presuppositions underlying such apparatuses. We point out to some incongruities in the discourse holding that quantum objects would be entities of some `new kind' while still adhering to the logico-mathematical framework we use to deal with classical objects. The use of such apparatus would hinder us from being in complete agreement with the ontological novelties the theories of quanta seem to advance. Thus, we join those who try to investigate a `logic of quantum mechanics', but from a different point of view: looking for a formal foundation for a supposed new ontology. As a consequence of this move, we can revisit Einstein's ideas on physical reality and propose that, by considering a new kind of object traditionally termed `non-individuals', it is possible to sustain that they still obey some of Einstein's conditions for `physical realities', so that it will be possible to talk of a `principle of separability' in a sense which is not in complete disagreement with quantum mechanics. So, Einstein's departure from quantum mechanics might be softened at least concerning a form of his realism, which sees separated physical objects as distinct `physical realities'.

A quantum renaissance

NASA Astrophysics Data System (ADS)

Aspelmeyer, Markus; Zeilinger, Anton

2008-07-01

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

Efficiency at Maximum Power Output of a Quantum-Mechanical Brayton Cycle

NASA Astrophysics Data System (ADS)

Yuan, Yuan; He, Ji-Zhou; Gao, Yong; Wang, Jian-Hui

2014-03-01

The performance in finite time of a quantum-mechanical Brayton engine cycle is discussed, without introduction of temperature. The engine model consists of two quantum isoenergetic and two quantum isobaric processes, and works with a single particle in a harmonic trap. Directly employing the finite-time thermodynamics, the efficiency at maximum power output is determined. Extending the harmonic trap to a power-law trap, we find that the efficiency at maximum power is independent of any parameter involved in the model, but depends on the confinement of the trapping potential.

Single-temperature quantum engine without feedback control.

PubMed

Yi, Juyeon; Talkner, Peter; Kim, Yong Woon

2017-08-01

A cyclically working quantum-mechanical engine that operates at a single temperature is proposed. Its energy input is delivered by a quantum measurement. The functioning of the engine does not require any feedback control. We analyze work, heat, and the efficiency of the engine for the case of a working substance that is governed by the laws of quantum mechanics and that can be adiabatically compressed and expanded. The obtained general expressions are exemplified for a spin in an adiabatically changing magnetic field and a particle moving in a potential with slowly changing shape.

Quantum Kibble-Zurek Mechanism in a Spin-1 Bose-Einstein Condensate

NASA Astrophysics Data System (ADS)

Anquez, M.; Robbins, B. A.; Bharath, H. M.; Boguslawski, M.; Hoang, T. M.; Chapman, M. S.

2016-04-01

The dynamics of a quantum phase transition are explored using slow quenches from the polar to the broken-axisymmetry phases in a small spin-1 ferromagnetic Bose-Einstein condensate. Measurements of the evolution of the spin populations reveal a power-law scaling of the temporal onset of excitations versus quench speed as predicted from quantum extensions of the Kibble-Zurek mechanism. The satisfactory agreement of the measured scaling exponent with the analytical theory and numerical simulations provides experimental confirmation of the quantum Kibble-Zurek model.

Two types of potential functions and their use in the modeling of information: two applications from the social sciences.

PubMed

Haven, Emmanuel E

2015-01-01

In this paper we consider how two types of potential functions, the real and quantum potential can be shown to be of use in a social science context. The real potential function is a key ingredient in the Hamiltonian framework used in both classical and quantum mechanics. The quantum potential however emerges in a different way in quantum mechanics. In this paper we consider both potentials and we attempt to give them a social science interpretation within the setting of two applications.

Two types of potential functions and their use in the modeling of information: two applications from the social sciences

PubMed Central

Haven, Emmanuel E.

2015-01-01

In this paper we consider how two types of potential functions, the real and quantum potential can be shown to be of use in a social science context. The real potential function is a key ingredient in the Hamiltonian framework used in both classical and quantum mechanics. The quantum potential however emerges in a different way in quantum mechanics. In this paper we consider both potentials and we attempt to give them a social science interpretation within the setting of two applications. PMID:26539130