WorldWideScience

Sample records for quantum mechanical studies

  1. On quantum statistical mechanics; A study guide

    OpenAIRE

    Majewski, W. A.

    2016-01-01

    These notes are intended as an introduction to a study of applications of noncommutative calculus to quantum statistical mechanics. Centered on noncommutative calculus we describe the physical concepts and mathematical structures appearing in the analysis of large quantum systems, and their consequences. These include the emergence of algebraic approach and the necessity of employment of infinite dimensional structures. As an illustration, a quantization of stochastic processes, new formalism...

  2. Quantum Mechanical Studies of DNA and LNA

    DEFF Research Database (Denmark)

    Koch, Troels; Shim, Irene; Lindow, Morten;

    2014-01-01

    Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies of the e......Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies...

  3. Quantum mechanical studies of carbon structures

    Energy Technology Data Exchange (ETDEWEB)

    Bartelt, Norman Charles [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Ward, Donald [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Zhou, Xiaowang [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Foster, Michael E. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Schultz, Peter A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Wang, Bryan M. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Univ. of California, Riverside, CA (United States); McCarty, Kevin F. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2015-10-01

    Carbon nanostructures, such as nanotubes and graphene, are of considerable interest due to their unique mechanical and electrical properties. The materials exhibit extremely high strength and conductivity when defects created during synthesis are minimized. Atomistic modeling is one technique for high resolution studies of defect formation and mitigation. To enable simulations of the mechanical behavior and growth mechanisms of C nanostructures, a high-fidelity analytical bond-order potential for the C is needed. To generate inputs for developing such a potential, we performed quantum mechanical calculations of various C structures.

  4. Quantum Mechanics

    Science.gov (United States)

    Mandl, F.

    1992-07-01

    The Manchester Physics Series General Editors: D. J. Sandiford; F. Mandl; A. C. Phillips Department of Physics and Astronomy, University of Manchester Properties of Matter B. H. Flowers and E. Mendoza Optics Second Edition F. G. Smith and J. H. Thomson Statistical Physics Second Edition F. Mandl Electromagnetism Second Edition I. S. Grant and W. R. Phillips Statistics R. J. Barlow Solid State Physics Second Edition J. R. Hook and H. E. Hall Quantum Mechanics F. Mandl Particle Physics Second Edition B. R. Martin and G. Shaw The Physics of Stars Second Edition A. C. Phillips Computing for Scientists R. J. Barlow and A. R. Barnett Quantum Mechanics aims to teach those parts of the subject which every physicist should know. The object is to display the inherent structure of quantum mechanics, concentrating on general principles and on methods of wide applicability without taking them to their full generality. This book will equip students to follow quantum-mechanical arguments in books and scientific papers, and to cope with simple cases. To bring the subject to life, the theory is applied to the all-important field of atomic physics. No prior knowledge of quantum mechanics is assumed. However, it would help most readers to have met some elementary wave mechanics before. Primarily written for students, it should also be of interest to experimental research workers who require a good grasp of quantum mechanics without the full formalism needed by the professional theorist. Quantum Mechanics features: A flow diagram allowing topics to be studied in different orders or omitted altogether. Optional "starred" and highlighted sections containing more advanced and specialized material for the more ambitious reader. Sets of problems at the end of each chapter to help student understanding. Hints and solutions to the problems are given at the end of the book.

  5. Quantum mechanics

    CERN Document Server

    Rae, Alastair I M

    2016-01-01

    A Thorough Update of One of the Most Highly Regarded Textbooks on Quantum Mechanics Continuing to offer an exceptionally clear, up-to-date treatment of the subject, Quantum Mechanics, Sixth Edition explains the concepts of quantum mechanics for undergraduate students in physics and related disciplines and provides the foundation necessary for other specialized courses. This sixth edition builds on its highly praised predecessors to make the text even more accessible to a wider audience. It is now divided into five parts that separately cover broad topics suitable for any general course on quantum mechanics. New to the Sixth Edition * Three chapters that review prerequisite physics and mathematics, laying out the notation, formalism, and physical basis necessary for the rest of the book * Short descriptions of numerous applications relevant to the physics discussed, giving students a brief look at what quantum mechanics has made possible industrially and scientifically * Additional end-of-chapter problems with...

  6. Quantum mechanics

    CERN Document Server

    Powell, John L

    2015-01-01

    Suitable for advanced undergraduates, this thorough text focuses on the role of symmetry operations and the essentially algebraic structure of quantum-mechanical theory. Based on courses in quantum mechanics taught by the authors, the treatment provides numerous problems that require applications of theory and serve to supplement the textual material.Starting with a historical introduction to the origins of quantum theory, the book advances to discussions of the foundations of wave mechanics, wave packets and the uncertainty principle, and an examination of the Schrödinger equation that includ

  7. Quantum mechanics symmetries

    CERN Document Server

    Greiner, Walter

    1989-01-01

    "Quantum Dynamics" is a major survey of quantum theory based on Walter Greiner's long-running and highly successful courses at the University of Frankfurt. The key to understanding in quantum theory is to reinforce lecture attendance and textual study by working through plenty of representative and detailed examples. Firm belief in this principle led Greiner to develop his unique course and to transform it into a remarkable and comprehensive text. The text features a large number of examples and exercises involving many of the most advanced topics in quantum theory. These examples give practical and precise demonstrations of how to use the often subtle mathematics behind quantum theory. The text is divided into five volumes: Quantum Mechanics I - An Introduction, Quantum Mechanics II - Symmetries, Relativistic Quantum Mechanics, Quantum Electrodynamics, Gauge Theory of Weak Interactions. These five volumes take the reader from the fundamental postulates of quantum mechanics up to the latest research in partic...

  8. Quantum mechanics

    CERN Document Server

    Fitzpatrick, Richard

    2015-01-01

    Quantum mechanics was developed during the first few decades of the twentieth century via a series of inspired guesses made by various physicists, including Planck, Einstein, Bohr, Schroedinger, Heisenberg, Pauli, and Dirac. All these scientists were trying to construct a self-consistent theory of microscopic dynamics that was compatible with experimental observations. The purpose of this book is to present quantum mechanics in a clear, concise, and systematic fashion, starting from the fundamental postulates, and developing the theory in as logical manner as possible. Topics covered in the book include the fundamental postulates of quantum mechanics, angular momentum, time-dependent and time-dependent perturbation theory, scattering theory, identical particles, and relativistic electron theory.

  9. Quantum mechanics

    CERN Document Server

    Ghosh, P K

    2014-01-01

    Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.

  10. Quantum mechanics

    CERN Document Server

    Rae, Alastair I M

    2007-01-01

    PREFACESINTRODUCTION The Photoelectric Effect The Compton Effect Line Spectra and Atomic Structure De Broglie Waves Wave-Particle Duality The Rest of This Book THE ONE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Time-Dependent Schrödinger Equation The Time-Independent Schrödinger Equation Boundary ConditionsThe Infinite Square Well The Finite Square Well Quantum Mechanical Tunneling The Harmonic Oscillator THE THREE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Wave Equations Separation in Cartesian Coordinates Separation in Spherical Polar Coordinates The Hydrogenic Atom THE BASIC POSTULATES OF QUANTUM MEC

  11. Quantum mechanics

    CERN Document Server

    Zagoskin, Alexandre

    2015-01-01

    Written by Dr Alexandre Zagoskin, who is a Reader at Loughborough University, Quantum Mechanics: A Complete Introduction is designed to give you everything you need to succeed, all in one place. It covers the key areas that students are expected to be confident in, outlining the basics in clear jargon-free English, and then providing added-value features like summaries of key ideas, and even lists of questions you might be asked in your exam. The book uses a structure that is designed to make quantum physics as accessible as possible - by starting with its similarities to Newtonian physics, ra

  12. A quantum mechanical study of alkylimidazolium halide ionic liquids

    Science.gov (United States)

    Li, Wei; Qi, Chuansong; Rong, Hua; Wu, Xinmin; Gong, Liangfa

    2012-07-01

    Thirty imidazolium (IM) halide compounds were studied using quantum chemical calculations. Geometry optimization and interaction energy calculations were performed using the B3LYP/6-311++G(d,p) method for ions composed of one alkylimidazolium cation and two or three halogen anions. The obtained structures were consistent with experimental results. In addition, a linear correlation between melting points and interaction energies was obtained for the compounds studied, and this relationship was consistent with that obtained for amino acid cation based ionic liquids. Our Letter demonstrates the potential for quantum mechanical calculations to predict the melting points of ionic liquids.

  13. Quantum mechanics

    CERN Document Server

    Mandl, Franz

    1992-01-01

    The Manchester Physics Series General Editors: D. J. Sandiford; F. Mandl; A. C. Phillips Department of Physics and Astronomy, University of Manchester Properties of Matter B. H. Flowers and E. Mendoza Optics Second Edition F. G. Smith and J. H. Thomson Statistical Physics Second Edition F. Mandl Electromagnetism Second Edition I. S. Grant and W. R. Phillips Statistics R. J. Barlow Solid State Physics Second Edition J. R. Hook and H. E. Hall Quantum Mechanics F. Mandl Particle Physics Second Edition B. R. Martin and G. Shaw The Physics of Stars Second Edition A. C. Phillips Computing for Scient

  14. Study of Crystals Semiconductors in Superlattices via Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    *1A. L. C. L. Jamshidi

    2013-12-01

    Full Text Available This work analyzes, from the effects related to the processes of transportation of carrier and the changes in the electronic structure of semiconductors materials due to the presence of defects and disorders in the crystalline net. These defects are located in specific areas of the material and either interact or remain inert. In general, they are described by local wave functions. The study of superlattices of semiconductor crystal considers important parameters such as disorder effects in crystals and the alternate periodic growth of the layer of two semiconductors with different gaps and minigaps energies. The quantum mechanical calculations are applied for determining the physical properties of the semiconductors crystals. This study encompasses the effects of defects and the crystalline disorders evaluation by quantum mechanics. Further, it is discuss the presence of defects in the periodic, quasiperiodic and disordered arrangements. The theoretical approach use to understand the mechanism and the results of experimental techniques in which are characterized the current and optic transportation of a semiconductor crystal.

  15. Membrane quantum mechanics

    Directory of Open Access Journals (Sweden)

    Tadashi Okazaki

    2015-01-01

    Full Text Available We consider the multiple M2-branes wrapped on a compact Riemann surface and study the arising quantum mechanics by taking the limit where the size of the Riemann surface goes to zero. The IR quantum mechanical models resulting from the BLG-model and the ABJM-model compactified on a torus are N=16 and N=12 superconformal gauged quantum mechanics. After integrating out the auxiliary gauge fields we find OSp(16|2 and SU(1,1|6 quantum mechanics from the reduced systems. The curved Riemann surface is taken as a holomorphic curve in a Calabi–Yau space to preserve supersymmetry and we present a prescription of the topological twisting. We find the N=8 superconformal gauged quantum mechanics that may describe the motion of two wrapped M2-branes in a K3 surface.

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

    Science.gov (United States)

    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 SN1-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.

  17. Study on a Possible Darwinian Origin of Quantum Mechanics

    Science.gov (United States)

    Baladrón, C.

    2011-03-01

    A sketchy subquantum theory deeply influenced by Wheeler's ideas (Am. J. Phys. 51:398-404, 1983) and by the de Broglie-Bohm interpretation (Goldstein in Stanford Encyclopedia of Philosophy, 2006) of quantum mechanics is further analyzed. In this theory a fundamental system is defined as a dual entity formed by bare matter and a methodological probabilistic classical Turing machine. The evolution of the system would be determined by three Darwinian informational regulating principles. Some progress in the derivation of the postulates of quantum mechanics from these regulating principles is reported. The entanglement in a bipartite system is preliminarily considered.

  18. Study of quantum spin correlations of relativistic electron pairs - Testing nonlocality of relativistic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, K.; Rozpędzik, D.; Zejma, J. [Jagiellonian University, Faculty of Physics, Astronomy and Applied Informatics, Reymonta 4, 30059 Kraków (Poland); Caban, P.; Rembieliński, J.; Włodarczyk, M. [University of Łódź, Faculty of Physics and Applied Informatics, Pomorska 149/153, 90236 Łódź (Poland); Ciborowski, J. [University of Warsaw, Faculty of Physics, Hoza 69, 00681 Warsaw (Poland); Enders, J.; Köhler, A. [Technische Universität Darmstadt, Institut für Kernphysik, Schlossgartenstraße 9, 64289 Darmstadt (Germany); Kozela, A. [Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31342 Kraków (Poland)

    2013-11-07

    The Polish-German project QUEST aims at studying relativistic quantum spin correlations of the Einstein-Rosen-Podolsky-Bohm type, through measurement of the correlation function and the corresponding probabilities for relativistic electron pairs. The results will be compared to theoretical predictions obtained by us within the framework of relativistic quantum mechanics, based on assumptions regarding the form of the relativistic spin operator. Agreement or divergence will be interpreted in the context of non-uniqueness of the relativistic spin operator in quantum mechanics as well as dependence of the correlation function on the choice of observables representing the spin. Pairs of correlated electrons will originate from the Mo/ller scattering of polarized 15 MeV electrons provided by the superconducting Darmstadt electron linear accelerator S-DALINAC, TU Darmstadt, incident on a Be target. Spin projections will be determined using the Mott polarimetry technique. Measurements (starting 2013) are planned for longitudinal and transverse beam polarizations and different orientations of the beam polarization vector w.r.t. the Mo/ller scattering plane. This is the first project to study relativistic spin correlations for particles with mass.

  19. Quantum Mechanics Concept Assessment: Development and Validation Study

    Science.gov (United States)

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

    As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…

  20. Quantum Mechanics Concept Assessment: Development and Validation Study

    Science.gov (United States)

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

    As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…

  1. Effectively Emergent Quantum Mechanics

    CERN Document Server

    Exirifard, Qasem

    2008-01-01

    We consider non minimal coupling between matters and gravity in modified theories of gravity. In contrary to the current common sense, we report that quantum mechanics can effectively emerge when the space-time geometry is sufficiently flat. In other words, quantum mechanics might play no role when and where the space-time geometry is highly curved. We study the first two simple models of Effectively Emergent Quantum Mechanics(EEQM): R-dependent EEQM and G-dependent EEQM where R is the Ricci scalar and G is the Gauss-Bonnet Lagrangian density. We discuss that these EEQM theories might be fine tuned to remain consistent with all the implemented experiments and performed observations. In particular, we observe that G-dependent EEQM softens the problem of quantum gravity.

  2. Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.

    Science.gov (United States)

    Polyak, Iakov; Reetz, Manfred T; Thiel, Walter

    2012-02-08

    We report a combined quantum mechanical/molecular mechanical (QM/MM) study on the mechanism of the enzymatic Baeyer-Villiger reaction catalyzed by cyclohexanone monooxygenase (CHMO). In QM/MM geometry optimizations and reaction path calculations, density functional theory (B3LYP/TZVP) is used to describe the QM region consisting of the substrate (cyclohexanone), the isoalloxazine ring of C4a-peroxyflavin, the side chain of Arg-329, and the nicotinamide ring and the adjacent ribose of NADP(+), while the remainder of the enzyme is represented by the CHARMM force field. QM/MM molecular dynamics simulations and free energy calculations at the semiempirical OM3/CHARMM level employ the same QM/MM partitioning. According to the QM/MM calculations, the enzyme-reactant complex contains an anionic deprotonated C4a-peroxyflavin that is stabilized by strong hydrogen bonds with the Arg-329 residue and the NADP(+) cofactor. The CHMO-catalyzed reaction proceeds via a Criegee intermediate having pronounced anionic character. The initial addition reaction has to overcome an energy barrier of about 9 kcal/mol. The formed Criegee intermediate occupies a shallow minimum on the QM/MM potential energy surface and can undergo fragmentation to the lactone product by surmounting a second energy barrier of about 7 kcal/mol. The transition state for the latter migration step is the highest point on the QM/MM energy profile. Gas-phase reoptimizations of the QM region lead to higher barriers and confirm the crucial role of the Arg-329 residue and the NADP(+) cofactor for the catalytic efficiency of CHMO. QM/MM calculations for the CHMO-catalyzed oxidation of 4-methylcyclohexanone reproduce and rationalize the experimentally observed (S)-enantioselectivity for this substrate, which is governed by the conformational preferences of the corresponding Criegee intermediate and the subsequent transition state for the migration step.

  3. Probability in quantum mechanics

    Directory of Open Access Journals (Sweden)

    J. G. Gilson

    1982-01-01

    Full Text Available By using a fluid theory which is an alternative to quantum theory but from which the latter can be deduced exactly, the long-standing problem of how quantum mechanics is related to stochastic processes is studied. It can be seen how the Schrödinger probability density has a relationship to time spent on small sections of an orbit, just as the probability density has in some classical contexts.

  4. 2D Quantum Mechanical Study of Nanoscale MOSFETs

    Science.gov (United States)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.; Kwak, Dochan (Technical Monitor)

    2000-01-01

    With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

  5. An extensive Study of Teaching / Learning Quantum Mechanics in College

    CERN Document Server

    Akarsu, Bayram

    2010-01-01

    Quantum physics is considered as one of the most remarkable discoveries of contemporary physics grown during previous century and gradually manifested to the scientific world such as inventions of laser, the transistor, the electron microscope, and semiconductor. Teaching of physical science has been stressed in the National Science Education Standards (NSES) from level K-12 as well as many state science standards (Gossard, 2000). The objectives of the current study are to investigate prospective elucidation of the most common learning difficulties, insufficient teaching strategies and other significant instructional or conceptual problems encountered by science and engineering college students at the senior and/or junior level during the instruction of Quantum Physics. Although conceptual issues about learning and teaching of Quantum Physics were addressed in the current study, I mainly focused on the ways the teachers approach teaching it, as well as considerations of how the classroom environments should f...

  6. Introduction to quantum mechanics

    OpenAIRE

    Villaseñor, Eduardo J. S.

    2008-01-01

    The purpose of this contribution is to give a very brief introduction to Quantum Mechanics for an audience of mathematicians. I will follow Segal's approach to Quantum Mechanics paying special attention to algebraic issues. The usual representation of Quantum Mechanics on Hilbert spaces is also discussed.

  7. Study Hankel Transforms and Properties of Bessel Function via Entangled State Representation Transformation in Quantum Mechanics

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi; WANG Yong

    2006-01-01

    In Phys. Lett. A 313 (2003) 343 we have found that the self-reciprocal Hankel transformation (HT) is embodied in quantum mechanics by a transform between two entangled state representations of continuum variables. In this work we study Hankel transforms and properties of Bessel function via entangled state representations' transformation in quantum mechanics.

  8. Quantum Mechanics with Applications

    CERN Document Server

    Afnan, Iraj R

    2011-01-01

    The ebook introduces undergraduate students to the basic skills required to use non-relativistic quantum mechanics for bound and scattering problems in atomic, molecular and nuclear physics. Initial emphasis is on problems that admit analytic solutions. These results are then used in conjunction with symmetry to develop approximation methods for both bound and scattering problems. The text concentrates on the application of computational problems to introduce the basic concepts of quantum mechanics. These are then used to study more complex problems that can be reduced to one-body problems.

  9. Quantum mechanics theory and experiment

    CERN Document Server

    Beck, Mark

    2012-01-01

    This textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include "proving" that light contains photons, single-photon interference, and tests of local realism. The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework. Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mat...

  10. An approximate approach to quantum mechanical study of biomacromolecules

    Science.gov (United States)

    Chen, Xihua

    This thesis summarizes the author's major work in Prof. John Z.H. Zhang's Threoretical Chemistry research group. In Chapter 1, we present a general description of MFCC (molecular fractionation with conjugated caps) method that has been developed in this group to treat biomacromolecules in a divide-and-conquer fashion. Then we give in detail a computational study of MFCC application to peptide/protein that contains disulfide bonds. Continued on the basis of previous MFCC tests, this study provides another numerical support for the accuracy of the MFCC approach to full quantum mechanical calculation of protein/peptide-small molecule interaction. In Chapter 2, we further develop the MFCC scheme for quantum mechanical computation of DNA-ligand interaction energy. We study three oligonuclear acid interaction systems: dinucleotide dCG/water, trinucleotide dCGT/water and a Watson-Crick paired DNA segment dCGT/dGCA. The MFCC interaction energies are found to be in excellent agreement with the corresponding results obtained from the full system ab initio calculations. This study is an exemplification of the application of the general MFCC approach to biomacromolecules. In Chapter 3, firstly, a MFCC-downhill simplex method is proposed to study binding structures of ligands (atoms, ions, or small molecules) in large molecular complex systems. This method employs the MFCC approach to compute the interaction energy-structure relation of the system and implements the downhill simplex algorithm for structural optimization. Secondly, this method is numerically tested on a system of [KCp(18-crown-6)], as a simplest monatomic case study, to optimize the binding position of the potassium cation in a fixed coordination Cp and 18-crown-6 coordinating sphere. The result of the MFCC-downhill simplex optimization shows good agreement with both the crystal structure and with the full-system downhill simplex optimized structure. The effects of the initial structure of the simplex and of the

  11. Testing Nonassociative Quantum Mechanics.

    Science.gov (United States)

    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.

  12. Gamification of Quantum Mechanics Teaching

    CERN Document Server

    Bjælde, Ole Eggers; Sherson, Jacob

    2015-01-01

    In this small scale study we demonstrate how a gamified teaching setup can be used effectively to support student learning in a quantum mechanics course. The quantum mechanics games were research games, which were played during lectures and the learning was measured with a pretest/posttest method with promising results. The study works as a pilot study to guide the planning of quantum mechanics courses in the future at Aarhus University in Denmark.

  13. Engineering quantum mechanics

    CERN Document Server

    Ahn, Doyeol

    2011-01-01

    A clear introduction to quantum mechanics concepts Quantum mechanics has become an essential tool for modern engineering, particularly due to the recent developments in quantum computing as well as the rapid progress in optoelectronic devices. Engineering Quantum Mechanics explains the fundamentals of this exciting field, providing broad coverage of both traditional areas such as semiconductor and laser physics as well as relatively new yet fast-growing areas such as quantum computation and quantum information technology. The book begins with basic quantum mechanics, reviewing measurements and probability, Dirac formulation, the uncertainty principle, harmonic oscillator, angular momentum eigenstates, and perturbation theory. Then, quantum statistical mechanics is explored, from second quantization and density operators to coherent and squeezed states, coherent interactions between atoms and fields, and the Jaynes-Cummings model. From there, the book moves into elementary and modern applications, discussing s...

  14. Quantum Mechanical/Molecular Mechanical Studies on Spectral Tuning Mechanisms of Visual Pigments and Other Photoactive Proteins†

    Science.gov (United States)

    Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji

    2008-01-01

    The protein environments surrounding the retinal tune electronic absorption maximum from 350 to 630 nm. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods can be used in calculating excitation energies of retinal in its native protein environments and in studying the molecular basis of spectral tuning. We hereby review recent QM/MM results on the phototransduction of bovine rhodopsin, bacteriorhodopsin, sensory rhodopsin II, nonretinal photoactive yellow protein and their mutants. PMID:18331400

  15. Quantum Mechanical/Molecular Mechanical Studies on Spectral Tuning Mechanisms of Visual Pigments and Other Photoactive Proteins†

    OpenAIRE

    Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji

    2008-01-01

    The protein environments surrounding the retinal tune electronic absorption maximum from 350 to 630 nm. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods can be used in calculating excitation energies of retinal in its native protein environments and in studying the molecular basis of spectral tuning. We hereby review recent QM/MM results on the phototransduction of bovine rhodopsin, bacteriorhodopsin, sensory rhodopsin II, nonretinal photoactive yellow protein and their mutants.

  16. New quantum mechanical model

    Institute of Scientific and Technical Information of China (English)

    吴宁; 阮图南

    1996-01-01

    A quantum mechanical model with one bosonic degree of freedom is discussed in detail. Conventionally, when a quantum mechanical model is constructed, one must know the corresponding classical model. And by applying the correspondence between the classical Poisson brackets and the canonical commutator, the canonical quantization condition can be obtained. In the quantum model, study of the corresponding classical model is needed first. In this model, the Lagrangian is an operator gauge invariant. After localization, in order to keep gauge invariance, the operator gauge potential must be introduced. The Eular-Lagrange equation of motion of the dynamical argument gives the usual operator equation of motion. And the operator gauge potential just gjves a constraint. This constraint is just the usual canonical quantization condition.

  17. Advanced Visual Quantum Mechanics

    CERN Document Server

    Thaller, Bernd

    2005-01-01

    Advanced Visual Quantum Mechanics is a systematic effort to investigate and to teach quantum mechanics with the aid of computer-generated animations. It is a self-contained textbook that combines selected topics from atomic physics (spherical symmetry, the hydrogen atom, and particles with spin) with an introduction to quantum information theory (qubits, EPR paradox, teleportation, quantum computers). It explores relativistic quantum mechanics and the strange behavior of Dirac equation solutions. A series of appendices covers important topics from perturbation and scattering theory. The book places an emphasis on ideas and concepts, with a fair to moderate amount of mathematical rigor. Though this book stands alone, it can also be paired with Thaller Visual Quantum Mechanics to form a comprehensive course in quantum mechanics. The software for the first book earned the European Academic Software Award 2000 for outstanding innovation in its field.

  18. Quantum mechanics in chemistry

    CERN Document Server

    Schatz, George C

    2002-01-01

    Intended for graduate and advanced undergraduate students, this text explores quantum mechanical techniques from the viewpoint of chemistry and materials science. Dynamics, symmetry, and formalism are emphasized. An initial review of basic concepts from introductory quantum mechanics is followed by chapters examining symmetry, rotations, and angular momentum addition. Chapter 4 introduces the basic formalism of time-dependent quantum mechanics, emphasizing time-dependent perturbation theory and Fermi's golden rule. Chapter 5 sees this formalism applied to the interaction of radiation and matt

  19. Quantum mechanics for pedestrians

    CERN Document Server

    Pade, Jochen

    2014-01-01

    This book provides an introduction into the fundamentals of non-relativistic quantum mechanics. In Part 1, the essential principles are developed. Applications and extensions of the formalism can be found in Part 2. The book includes not only material that is presented in traditional textbooks on quantum mechanics, but also discusses in detail current issues such as interaction-free quantum measurements, neutrino oscillations, various topics in the field of quantum information as well as fundamental problems and epistemological questions, such as the measurement problem, entanglement, Bell's inequality, decoherence, and the realism debate. A chapter on current interpretations of quantum mechanics concludes the book. To develop quickly and clearly the main principles of quantum mechanics and its mathematical formulation, there is a systematic change between wave mechanics and algebraic representation in the first chapters. The required mathematical tools are introduced step by step. Moreover, the appendix coll...

  20. A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1

    Science.gov (United States)

    Zhu, Kongkai; Lu, Junyan; Liang, Zhongjie; Kong, Xiangqian; Ye, Fei; Jin, Lu; Geng, Heji; Chen, Yong; Zheng, Mingyue; Jiang, Hualiang; Li, Jun-Qian; Luo, Cheng

    2013-03-01

    New Delhi metallo-β-lactamase-1 (NDM-1) has emerged as a major global threat to human health for its rapid rate of dissemination and ability to make pathogenic microbes resistant to almost all known β-lactam antibiotics. In addition, effective NDM-1 inhibitors have not been identified to date. In spite of the plethora of structural and kinetic data available, the accurate molecular characteristics of and details on the enzymatic reaction of NDM-1 hydrolyzing β-lactam antibiotics remain incompletely understood. In this study, a combined computational approach including molecular docking, molecular dynamics simulations and quantum mechanics/molecular mechanics calculations was performed to characterize the catalytic mechanism of meropenem catalyzed by NDM-1. The quantum mechanics/molecular mechanics results indicate that the ionized D124 is beneficial to the cleavage of the C-N bond within the β-lactam ring. Meanwhile, it is energetically favorable to form an intermediate if no water molecule coordinates to Zn2. Moreover, according to the molecular dynamics results, the conserved residue K211 plays a pivotal role in substrate binding and catalysis, which is quite consistent with previous mutagenesis data. Our study provides detailed insights into the catalytic mechanism of NDM-1 hydrolyzing meropenem β-lactam antibiotics and offers clues for the discovery of new antibiotics against NDM-1 positive strains in clinical studies.

  1. A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.

    Science.gov (United States)

    Zhu, Kongkai; Lu, Junyan; Liang, Zhongjie; Kong, Xiangqian; Ye, Fei; Jin, Lu; Geng, Heji; Chen, Yong; Zheng, Mingyue; Jiang, Hualiang; Li, Jun-Qian; Luo, Cheng

    2013-03-01

    New Delhi metallo-β-lactamase-1 (NDM-1) has emerged as a major global threat to human health for its rapid rate of dissemination and ability to make pathogenic microbes resistant to almost all known β-lactam antibiotics. In addition, effective NDM-1 inhibitors have not been identified to date. In spite of the plethora of structural and kinetic data available, the accurate molecular characteristics of and details on the enzymatic reaction of NDM-1 hydrolyzing β-lactam antibiotics remain incompletely understood. In this study, a combined computational approach including molecular docking, molecular dynamics simulations and quantum mechanics/molecular mechanics calculations was performed to characterize the catalytic mechanism of meropenem catalyzed by NDM-1. The quantum mechanics/molecular mechanics results indicate that the ionized D124 is beneficial to the cleavage of the C-N bond within the β-lactam ring. Meanwhile, it is energetically favorable to form an intermediate if no water molecule coordinates to Zn2. Moreover, according to the molecular dynamics results, the conserved residue K211 plays a pivotal role in substrate binding and catalysis, which is quite consistent with previous mutagenesis data. Our study provides detailed insights into the catalytic mechanism of NDM-1 hydrolyzing meropenem β-lactam antibiotics and offers clues for the discovery of new antibiotics against NDM-1 positive strains in clinical studies.

  2. Lectures on quantum mechanics

    CERN Document Server

    Dirac, Paul A M

    2001-01-01

    The author of this concise, brilliant series of lectures on mathematical methods in quantum mechanics was one of the shining intellects in the field, winning a Nobel prize in 1933 for his pioneering work in the quantum mechanics of the atom. Beyond that, he developed the transformation theory of quantum mechanics (which made it possible to calculate the statistical distribution of certain variables), was one of the major authors of the quantum theory of radiation, codiscovered the Fermi-Dirac statistics, and predicted the existence of the positron.The four lectures in this book were delivered

  3. Facing quantum mechanical reality.

    Science.gov (United States)

    Rohrlich, F

    1983-09-23

    Two recent precision experiments provide conclusive evidence against any local hidden variables theory and in favor of standard quantum mechanics. Therefore the epistemology and the ontology of quantum mechanics must now be taken more seriously than ever before. The consequences of the standard interpretation of quantum mechanics are summarized in nontechnical language. The implications of the finiteness of Planck's constant (h > 0) for the quantum world are as strange as the implications of the finiteness of the speed of light (c < infinity for space and time in relativity theory. Both lead to realities beyond our common experience that cannot be rejected.

  4. Holography and Quantum Mechanics

    CERN Document Server

    Wang, X J

    2002-01-01

    It is illustrated that quantum mechanics can be interpreted as holographic projection of higher dimension classical gravity. In this explanation every quantum path in D-dimension is dual to a classical path of (D+1)-dimension gravity under definite holographic projection. I consider 2-dimension non-relativitic free particle and harmonic oscillator as two examples, and find their gravity dual. I conjecture that every quantum mechanics system has their dual gravity description.

  5. Elementary Nonrelativistic Quantum Mechanics

    CERN Document Server

    Rosu, H C

    2000-01-01

    This is a graduate course on elementary quantum mechanics written for the benefit of undergraduate and graduate students. It is the English version of physics/0003106, which I did at the suggestion of several students from different countries. The topics included refer to the postulates of quantum mechanics, one-dimensional barriers and wells, angular momentum and spin, WKB method, harmonic oscillator, hydrogen atom, quantum scattering, and partial waves

  6. Problems in quantum mechanics

    CERN Document Server

    Gol'dman, I I

    2010-01-01

    A comprehensive collection of problems of varying degrees of difficulty in nonrelativistic quantum mechanics, with answers and completely worked-out solutions. Among the topics: one-dimensional motion, transmission through a potential barrier, commutation relations, angular momentum and spin, and motion of a particle in a magnetic field. An ideal adjunct to any textbook in quantum mechanics, useful in courses in atomic and nuclear physics, mathematical methods in physics, quantum statistics and applied differential equations. 1961 edition.

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

    Science.gov (United States)

    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.

  8. Discrete Quantum Mechanics

    CERN Document Server

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

    2012-01-01

    We construct a discrete quantum mechanics using a vector space over the Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discrete quantum mechanics cannot be reproduced with any hidden variable theory.

  9. Problems in quantum mechanics

    CERN Document Server

    Goldman, Iosif Ilich; Geilikman, B T

    2006-01-01

    This challenging book contains a comprehensive collection of problems in nonrelativistic quantum mechanics of varying degrees of difficulty. It features answers and completely worked-out solutions to each problem. Geared toward advanced undergraduates and graduate students, it provides an ideal adjunct to any textbook in quantum mechanics.

  10. Graduate Quantum Mechanics Reform

    CERN Document Server

    Carr, L D

    2008-01-01

    We address four main areas in which graduate quantum mechanics education in the U.S. can be improved: course content; textbook; teaching methods; and assessment tools. We report on a three year longitudinal study at the Colorado School of Mines using innovations in all four of these areas. In particular, we have modified the content of the course to reflect progress in the field in the last 50 years, use modern textbooks that include such content, incorporate a variety of teaching techniques based on physics education research, and used a variety of assessment tools to study the effectiveness of these reforms. We present a new assessment tool, the Graduate Quantum Mechanics Conceptual Survey, and further testing of a previously developed assessment tool, the Quantum Mechanics Conceptual Survey (QMCS). We find that graduate students respond well to research-based techniques that have previously been tested mainly in introductory courses, and that they learn a great deal of the new content introduced in each ve...

  11. Quantum Mechanics interpreted in Quantum Real Numbers

    CERN Document Server

    Corbett, J V; Corbett, John V; Durt, Thomas

    2002-01-01

    The concept of number is fundamental to the formulation of any physical theory. We give a heuristic motivation for the reformulation of Quantum Mechanics in terms of non-standard real numbers called Quantum Real Numbers. The standard axioms of quantum mechanics are re-interpreted. Our aim is to show that, when formulated in the language of quantum real numbers, the laws of quantum mechanics appear more natural, less counterintuitive than when they are presented in terms of standard numbers.

  12. Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin.

    Science.gov (United States)

    Saito, Toru; Thiel, Walter

    2014-05-15

    We report a combined quantum mechanics/molecular mechanics (QM/MM) study on the mechanism of reversible dioxygen binding in the active site of hemocyanin (Hc). The QM region is treated by broken-symmetry density functional theory (DFT) with spin projection corrections. The X-ray structures of deoxygenated (deoxyHc) and oxygenated (oxyHc) hemocyanin are well reproduced by QM/MM geometry optimizations. The computed relative energies strongly depend on the chosen density functional. They are consistent with the available thermodynamic data for oxygen binding in hemocyanin and in synthetic model complexes when the BH&HLYP hybrid functional with 50% Hartree-Fock exchange is used. According to the QM(BH&HLYP)/MM results, the reaction proceeds stepwise with two sequential electron transfer (ET) processes in the triplet state followed by an intersystem crossing to the singlet product. The first ET step leads to a nonbridged superoxo CuB(II)-O2(•-) intermediate via a low-barrier transition state. The second ET step is even more facile and yields a side-on oxyHc complex with the characteristic Cu2O2 butterfly core, accompanied by triplet-singlet intersystem crossing. The computed barriers are very small so that the two ET processes are expected to very rapid and nearly simultaneous.

  13. Is quantum mechanics exact?

    Energy Technology Data Exchange (ETDEWEB)

    Kapustin, Anton [California Institute of Technology, Pasadena, California 91125 (United States)

    2013-06-15

    We formulate physically motivated axioms for a physical theory which for systems with a finite number of degrees of freedom uniquely lead to quantum mechanics as the only nontrivial consistent theory. Complex numbers and the existence of the Planck constant common to all systems arise naturally in this approach. The axioms are divided into two groups covering kinematics and basic measurement theory, respectively. We show that even if the second group of axioms is dropped, there are no deformations of quantum mechanics which preserve the kinematic axioms. Thus, any theory going beyond quantum mechanics must represent a radical departure from the usual a priori assumptions about the laws of nature.

  14. Quantum mechanics for mathematicians

    CERN Document Server

    Takhtajan, Leon A

    2008-01-01

    This book provides a comprehensive treatment of quantum mechanics from a mathematics perspective and is accessible to mathematicians starting with second-year graduate students. It addition to traditional topics, like classical mechanics, mathematical foundations of quantum mechanics, quantization, and the Schrodinger equation, this book gives a mathematical treatment of systems of identical particles with spin, and it introduces the reader to functional methods in quantum mechanics. This includes the Feynman path integral approach to quantum mechanics, integration in functional spaces, the relation between Feynman and Wiener integrals, Gaussian integration and regularized determinants of differential operators, fermion systems and integration over anticommuting (Grassmann) variables, supersymmetry and localization in loop spaces, and supersymmetric derivation of the Atiyah-Singer formula for the index of the Dirac operator. Prior to this book, mathematicians could find these topics only in physics textbooks ...

  15. Quantum Chaos and Statistical Mechanics

    OpenAIRE

    Srednicki, Mark

    1994-01-01

    We briefly review the well known connection between classical chaos and classical statistical mechanics, and the recently discovered connection between quantum chaos and quantum statistical mechanics.

  16. Quantum mechanical Carnot engine

    CERN Document Server

    Bender, C M; Meister, B K

    2000-01-01

    A cyclic thermodynamic heat engine runs most efficiently if it is reversible. Carnot constructed such a reversible heat engine by combining adiabatic and isothermal processes for a system containing an ideal gas. Here, we present an example of a cyclic engine based on a single quantum-mechanical particle confined to a potential well. The efficiency of this engine is shown to equal the Carnot efficiency because quantum dynamics is reversible. The quantum heat engine has a cycle consisting of adiabatic and isothermal quantum processes that are close analogues of the corresponding classical processes.

  17. Quantum mechanics of leptogenesis

    Energy Technology Data Exchange (ETDEWEB)

    Mendizabal Cofre, Sebastian

    2010-08-15

    Leptogenesis is an attractive mechanism that simultaneously explains the matterantimatter asymmetry of the universe as well as the small masses of the standard model neutrinos. This is performed by naturally extending the standard model with the insertion of right handed neutrinos. Leptogenesis is usually studied via the semi-classical Boltzmann equations. However, these equations suffer from basic conceptual problems and they lack to include many quantum phenomena, such as memory effects and coherence oscillations. In order to fully describe leptogenesis, a full quantum treatment is required. In this work we show how to address leptogenesis systematically in a purely quantum way. We start by studying scalar and fermionic excitations in a plasma by solving the Kadanoff-Baym equations of motion for Green's functions, with significant emphasis on the initial and boundary conditions of the solutions. We compute analytically the asymmetry generated from the departure of equilibrium of a particle in a thermal bath. The comparison with the semi-classical Boltzmann approach is also analysed, leading to a qualitative difference between both methods. The non-locality of the Kadanoff-Baym equations shows how off-shell effects can have a huge impact on the generated asymmetry, effects that cannot be studied with the Boltzmann equations. The insertion of standard model interactions like the decay widths for the particles of the bath is also discussed. We explain how with a trivial insertion of these widths we regain locality on the processes, i.e. we regain the Boltzmann equations. (orig.)

  18. Discrete Quantum Mechanics

    OpenAIRE

    Odake, Satoru; Sasaki, Ryu

    2011-01-01

    A comprehensive review of the discrete quantum mechanics with the pure imaginary shifts and the real shifts is presented in parallel with the corresponding results in the ordinary quantum mechanics. The main subjects to be covered are the factorised Hamiltonians, the general structure of the solution spaces of the Schroedinger equation (Crum's theorem and its modification), the shape invariance, the exact solvability in the Schroedinger picture as well as in the Heisenberg picture, the creati...

  19. Elementary Quantum Mechanics

    CERN Document Server

    Rosu, H C

    2000-01-01

    This is the first graduate course on elementary quantum mechanics in Internet written in Romanian for the benefit of Romanian speaking students (Romania and Moldova). It is a translation (with corrections) of the Spanish version of the course (physics/9808031, English translation is under consideration), which I did at the request of students of physics in Bucharest. The topics included refer to the postulates of quantum mechanics, one-dimensional barriers and wells, angular momentum and spin, WKB method, harmonic oscillator, hydrogen atom, quantum scattering, and partial waves

  20. Effective equations for the quantum pendulum from momentous quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Hector H.; Chacon-Acosta, Guillermo [Universidad Autonoma de Chihuahua, Facultad de Ingenieria, Nuevo Campus Universitario, Chihuahua 31125 (Mexico); Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120 (Mexico)

    2012-08-24

    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.

  1. Quo Vadis Quantum Mechanics?

    CERN Document Server

    Dolev, S; Kolenda, N

    2005-01-01

    For more than a century, quantum mechanics has served as a very powerful theory that has expanded physics and technology far beyond their classical limits, yet it has also produced some of the most difficult paradoxes known to the human mind. This book represents the combined efforts of sixteen of today's most eminent theoretical physicists to lay out future directions for quantum physics. The authors include Yakir Aharonov, Anton Zeilinger; the Nobel laureates Anthony Leggett and Geradus 't Hooft; Basil Hiley, Lee Smolin and Henry Stapp. Following a foreword by Roger Penrose, the individual chapters address questions such as quantum non-locality, the measurement problem, quantum insights into relativity, cosmology and thermodynamics, and the possible bearing of quantum phenomena on biology and consciousness.

  2. Quantum Mechanical Studies of the Early Actinide Compounds

    Science.gov (United States)

    Obodo, Kingsley Onyebuchi

    This study involves the investigation of the early actinide systems using ab initio techniques based on density functional theory (DFT). It was motivated by: (i) the incomplete description of these systems using conventional DFT because they are strongly correlated, (ii) the usefulness of these systems in nuclear energy generation, (iii) the complexity that arises in experimentally studying these systems due to their inherent radioactive nature and (iv) their limited availability. The results obtained from this study are divided into two broad sections. The first comprises chapters 3 and 4 while the second comprises chapters 5 and 6. Thorium based compounds are studied in chapters 3 and 4. In the first section, the Hubbard U parameter is not necessary to accurately describe the electronic, elastic and mechanical properties of these systems. In the second, the inclusion of the Hubbard U parameter is shown to be paramount for the accurate description of most compounds considered. Chapter 3 presents the electronic, structural and bonding character of thorium based nitrides. We obtained the result that Th2N2 NH, which is crystallographically equivalent to metallic Th2N 3, is insulating. Chapter 4 demonstrates that the formation of a meta-stable thorium-titanium based alloy is plausible and also further information on bonding, electronic and elastic properties of the determined meta-stable alloy is provided. This has provided important new knowledge about these bulk systems. In Chapter 5 the DFT + U based study on Pa and its oxides is presented. The electronic, structural and bonding character of these systems was studied. We found that PaO2 is a Mott-Hubbard insulator with an indirect band gap of 3.48 eV within the generalized gradient approximation GGA + U. Chapter 6 discusses various actinide nitrides. We explored the electronic properties, elastic properties, lattice dynamics and the energetics of the various compounds using GGA + U. Also, we investigated the effect

  3. Hilbert space and quantum mechanics

    CERN Document Server

    Gallone, Franco

    2015-01-01

    The topics of this book are the mathematical foundations of non-relativistic quantum mechanics and the mathematical theory they require. The main characteristic of the book is that the mathematics is developed assuming familiarity with elementary analysis only. Moreover, all the proofs are carried out in detail. These features make the book easily accessible to readers with only the mathematical training offered by undergraduate education in mathematics or in physics, and also ideal for individual study. The principles of quantum mechanics are discussed with complete mathematical accuracy and an effort is made to always trace them back to the experimental reality that lies at their root. The treatment of quantum mechanics is axiomatic, with definitions followed by propositions proved in a mathematical fashion. No previous knowledge of quantum mechanics is required. This book is designed so that parts of it can be easily used for various courses in mathematics and mathematical physics, as suggested in the Pref...

  4. Time in quantum mechanics

    CERN Document Server

    Mayato, R; Egusquiza, I

    2002-01-01

    The treatment of time in quantum mechanics is still an important and challenging open question in the foundation of the theory. This book describes the problems, and the attempts and achievements in defining, formalizing and measuring different time quantities in quantum theory, such as the parametric (clock) time, tunneling times, decay times, dwell times, delay times, arrival times or jump times. This multiauthored book, written as an introductory guide for the non-initiated as well as a useful source of information for the expert, covers many of the open questions. A brief historical overview is to be found in the introduction. It is followed by 12 chapters devoted to conceptual and theoretical investigations as well as experimental issues in quantum-mechanical time measurements. This unique monograph should attract physicists as well as philosophers of science working in the foundations of quantum physics.

  5. Analytical mechanics for relativity and quantum mechanics

    CERN Document Server

    Johns, Oliver Davis

    2011-01-01

    Analytical Mechanics for Relativity and Quantum Mechanics is an innovative and mathematically sound treatment of the foundations of analytical mechanics and the relation of classical mechanics to relativity and quantum theory. It is intended for use at the introductory graduate level. A distinguishing feature of the book is its integration of special relativity into teaching of classical mechanics. After a thorough review of the traditional theory, Part II of the book introduces extended Lagrangian and Hamiltonian methods that treat time as a transformable coordinate rather than the fixed parameter of Newtonian physics. Advanced topics such as covariant Langrangians and Hamiltonians, canonical transformations, and Hamilton-Jacobi methods are simplified by the use of this extended theory. And the definition of canonical transformation no longer excludes the Lorenz transformation of special relativity. This is also a book for those who study analytical mechanics to prepare for a critical exploration of quantum...

  6. Submicroscopic Deterministic Quantum Mechanics

    CERN Document Server

    Krasnoholovets, V

    2002-01-01

    So-called hidden variables introduced in quantum mechanics by de Broglie and Bohm have changed their initial enigmatic meanings and acquired quite reasonable outlines of real and measurable characteristics. The start viewpoint was the following: All the phenomena, which we observe in the quantum world, should reflect structural properties of the real space. Thus the scale 10^{-28} cm at which three fundamental interactions (electromagnetic, weak, and strong) intersect has been treated as the size of a building block of the space. The appearance of a massive particle is associated with a local deformation of the cellular space, i.e. deformation of a cell. The mechanics of a moving particle that has been constructed is deterministic by its nature and shows that the particle interacts with cells of the space creating elementary excitations called "inertons". The further study has disclosed that inertons are a substructure of the matter waves which are described by the orthodox wave \\psi-function formalism. The c...

  7. Effectively calculable quantum mechanics

    OpenAIRE

    Bolotin, Arkady

    2015-01-01

    According to mathematical constructivism, a mathematical object can exist only if there is a way to compute (or "construct") it; so, what is non-computable is non-constructive. In the example of the quantum model, whose Fock states are associated with Fibonacci numbers, this paper shows that the mathematical formalism of quantum mechanics is non-constructive since it permits an undecidable (or effectively impossible) subset of Hilbert space. On the other hand, as it is argued in the paper, if...

  8. Mechanics classical and quantum

    CERN Document Server

    Taylor, T T

    2015-01-01

    Mechanics: Classical and Quantum explains the principles of quantum mechanics via the medium of analytical mechanics. The book describes Schrodinger's formulation, the Hamilton-Jacobi equation, and the Lagrangian formulation. The author discusses the Harmonic Oscillator, the generalized coordinates, velocities, as well as the application of the Lagrangian formulation to systems that are partially or entirely electromagnetic in character under certain conditions. The book examines waves on a string under tension, the isothermal cavity radiation, and the Rayleigh-Jeans result pertaining to the e

  9. The quantum mechanics of cosmology.

    Science.gov (United States)

    Hartle, James B.

    The following sections are included: * INTRODUCTION * POST-EVERETT QUANTUM MECHANICS * Probability * Probabilities in general * Probabilities in Quantum Mechanics * Decoherent Histories * Fine and Coarse Grained Histories * Decohering Sets of Coarse Grained Histories * No Moment by Moment Definition of Decoherence * Prediction, Retrodiction, and History * Prediction and Retrodiction * The Reconstruction of History * Branches (Illustrated by a Pure ρ) * Sets of Histories with the Same Probabilities * The Origins of Decoherence in Our Universe * On What Does Decoherence Depend? * Two Slit Model * The Caldeira-Leggett Oscillator Model * The Evolution of Reduced Density Matrices * Towards a Classical Domain * The Branch Dependence of Decoherence * Measurement * The Ideal Measurement Model and the Copenhagen Approximation to Quantum Mechanics * Approximate Probabilities Again * Complex Adaptive Systems * Open Questions * GENERALIZED QUANTUM MECHANICS * General Features * Hamiltonian Quantum Mechanics * Sum-Over-Histories Quantum Mechanics for Theories with a Time * Differences and Equivalences between Hamiltonian and Sum-Over-Histories Quantum Mechanics for Theories with a Time * Classical Physics and the Classical Limit of Quantum Mechanics * Generalizations of Hamiltonian Quantum Mechanics * TIME IN QUANTUM MECHANICS * Observables on Spacetime Regions * The Arrow of Time in Quantum Mechanics * Topology in Time * The Generality of Sum Over Histories Quantum Mechanics * THE QUANTUM MECHANICS OF SPACETIME * The Problem of Time * General Covariance and Time in Hamiltonian Quantum Mechanics * The "Marvelous Moment" * A Quantum Mechanics for Spacetime * What we Need * Sum-Over-Histories Quantum Mechanics for Theories Without a Time * Sum-Over-Spacetime-Histories Quantum Mechanics * Extensions and Contractions * The Construction of Sums Over Spacetime Histories * Some Open Questions * PRACTICAL QUANTUM COSMOLOGY * The Semiclassical Regime * The Semiclassical Approximation

  10. Fundamentals of quantum mechanics

    CERN Document Server

    House, J E

    2017-01-01

    Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models-including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom-are clearly and completely presented. Applications of these models to selected “real world” topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest.

  11. First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones.

    Science.gov (United States)

    Arafet, Kemel; Ferrer, Silvia; Moliner, Vicent

    2015-06-02

    Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing an effective therapy against the disease. In this paper, the mechanism of inhibition of cruzain by two different irreversible peptidyl halomethyl ketones (PHK) inhibitors has been studied by means of hybrid quantum mechanics/molecular mechanics-molecular dynamics (MD) simulations to obtain a complete representation of the possible free energy reaction paths. These have been traced on free energy surfaces in terms of the potential of mean force computed at AM1d/MM and DFT/MM levels of theory. An analysis of the possible reaction mechanisms of the inhibition process has been performed showing that the nucleophilic attack of an active site cysteine, Cys25, on a carbon atom of the inhibitor and the cleavage of the halogen-carbon bond take place in a single step. PClK appears to be much more favorable than PFK from a kinetic point of view. This result would be in agreement with experimental studies in other papain-like enzymes. A deeper analysis of the results suggests that the origin of the differences between PClK and PFK can be the different stabilizing interactions established between the inhibitors and the residues of the active site of the protein. Any attempt to explore the viability of the inhibition process through a stepwise mechanism involving the formation of a thiohemiketal intermediate and a three-membered sulfonium intermediate has been unsuccessful. Nevertheless, a mechanism through a protonated thiohemiketal, with participation of His159 as a proton donor, appears to be feasible despite showing higher free energy barriers. Our results suggest that PClK can be used as a starting point to develop a proper inhibitor of cruzain.

  12. Problems in quantum mechanics

    CERN Document Server

    Kogan, VI; Gersch, Harold

    2011-01-01

    Written by a pair of distinguished Soviet mathematicians, this compilation presents 160 lucidly expressed problems in nonrelativistic quantum mechanics plus completely worked-out solutions. Some were drawn from the authors' courses at the Moscow Institute of Engineering, but most were prepared especially for this book. A high-level supplement rather than a primary text, it constitutes a masterful complement to advanced undergraduate and graduate texts and courses in quantum mechanics.The mathematics employed in the proofs of the problems-asymptotic expansions of functions, Green's functions, u

  13. Elementary quantum mechanics

    CERN Document Server

    Saxon, David S

    2012-01-01

    Based on lectures for an undergraduate UCLA course in quantum mechanics, this volume focuses on the formulas of quantum mechanics rather than applications. Widely used in both upper-level undergraduate and graduate courses, it offers a broad self-contained survey rather than in-depth treatments.Topics include the dual nature of matter and radiation, state functions and their interpretation, linear momentum, the motion of a free particle, Schrödinger's equation, approximation methods, angular momentum, and many other subjects. In the interests of keeping the mathematics as simple as possible, m

  14. Noncommutative quantum mechanics

    Science.gov (United States)

    Gamboa, J.; Loewe, M.; Rojas, J. C.

    2001-09-01

    A general noncommutative quantum mechanical system in a central potential V=V(r) in two dimensions is considered. The spectrum is bounded from below and, for large values of the anticommutative parameter θ, we find an explicit expression for the eigenvalues. In fact, any quantum mechanical system with these characteristics is equivalent to a commutative one in such a way that the interaction V(r) is replaced by V=V(HHO,Lz), where HHO is the Hamiltonian of the two-dimensional harmonic oscillator and Lz is the z component of the angular momentum. For other finite values of θ the model can be solved by using perturbation theory.

  15. Copenhagen quantum mechanics

    Science.gov (United States)

    Hollowood, Timothy J.

    2016-07-01

    In our quantum mechanics courses, measurement is usually taught in passing, as an ad-hoc procedure involving the ugly collapse of the wave function. No wonder we search for more satisfying alternatives to the Copenhagen interpretation. But this overlooks the fact that the approach fits very well with modern measurement theory with its notions of the conditioned state and quantum trajectory. In addition, what we know of as the Copenhagen interpretation is a later 1950s development and some of the earlier pioneers like Bohr did not talk of wave function collapse. In fact, if one takes these earlier ideas and mixes them with later insights of decoherence, a much more satisfying version of Copenhagen quantum mechanics emerges, one for which the collapse of the wave function is seen to be a harmless book keeping device. Along the way, we explain why chaotic systems lead to wave functions that spread out quickly on macroscopic scales implying that Schrödinger cat states are the norm rather than curiosities generated in physicists' laboratories. We then describe how the conditioned state of a quantum system depends crucially on how the system is monitored illustrating this with the example of a decaying atom monitored with a time of arrival photon detector, leading to Bohr's quantum jumps. On the other hand, other kinds of detection lead to much smoother behaviour, providing yet another example of complementarity. Finally we explain how classical behaviour emerges, including classical mechanics but also thermodynamics.

  16. Time Asymmetric Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Arno R. Bohm

    2011-09-01

    Full Text Available The meaning of time asymmetry in quantum physics is discussed. On the basis of a mathematical theorem, the Stone-von Neumann theorem, the solutions of the dynamical equations, the Schrödinger equation (1 for states or the Heisenberg equation (6a for observables are given by a unitary group. Dirac kets require the concept of a RHS (rigged Hilbert space of Schwartz functions; for this kind of RHS a mathematical theorem also leads to time symmetric group evolution. Scattering theory suggests to distinguish mathematically between states (defined by a preparation apparatus and observables (defined by a registration apparatus (detector. If one requires that scattering resonances of width Γ and exponentially decaying states of lifetime τ=h/Γ should be the same physical entities (for which there is sufficient evidence one is led to a pair of RHS's of Hardy functions and connected with it, to a semigroup time evolution t_0≤t<∞, with the puzzling result that there is a quantum mechanical beginning of time, just like the big bang time for the universe, when it was a quantum system. The decay of quasi-stable particles is used to illustrate this quantum mechanical time asymmetry. From the analysis of these processes, we show that the properties of rigged Hilbert spaces of Hardy functions are suitable for a formulation of time asymmetry in quantum mechanics.

  17. Determinism beneath Quantum Mechanics

    CERN Document Server

    Hooft, G

    2002-01-01

    Contrary to common belief, it is not difficult to construct deterministic models where stochastic behavior is correctly described by quantum mechanical amplitudes, in precise accordance with the Copenhagen-Bohr-Bohm doctrine. What is difficult however is to obtain a Hamiltonian that is bounded from below, and whose ground state is a vacuum that exhibits complicated vacuum fluctuations, as in the real world. Beneath Quantum Mechanics, there may be a deterministic theory with (local) information loss. This may lead to a sufficiently complex vacuum state, and to an apparent non-locality in the relation between the deterministic ("ontological") states and the quantum states, of the kind needed to explain away the Bell inequalities. Theories of this kind would not only be appealing from a philosophical point of view, but may also be essential for understanding causality at Planckian distance scales.

  18. Relativistic quantum mechanics

    CERN Document Server

    Wachter, Armin

    2010-01-01

    Which problems do arise within relativistic enhancements of the Schrödinger theory, especially if one adheres to the usual one-particle interpretation, and to what extent can these problems be overcome? And what is the physical necessity of quantum field theories? In many books, answers to these fundamental questions are given highly insufficiently by treating the relativistic quantum mechanical one-particle concept very superficially and instead introducing field quantization as soon as possible. By contrast, this monograph emphasizes relativistic quantum mechanics in the narrow sense: it extensively discusses relativistic one-particle concepts and reveals their problems and limitations, therefore motivating the necessity of quantized fields in a physically comprehensible way. The first chapters contain a detailed presentation and comparison of the Klein-Gordon and Dirac theory, always in view of the non-relativistic theory. In the third chapter, we consider relativistic scattering processes and develop the...

  19. Comparative Molecular Mechanics and Quantum Mechanics Study of Microhydration of Nucleic Acid Bases

    CERN Document Server

    Lino, J; Deriabina, A; Velasco, M; Poltev, V

    2013-01-01

    DNA is the most important biological molecule, and its hydration contributes essentially to the structure and functions of the double helix. We analyze the microhydration of the individual bases of nucleic acids and their methyl derivatives using methods of molecular mechanics (MM) with the Poltev-Malenkov (PM), AMBER and OPLS force fields, as well as ab initio Quantum Mechanics (QM) calculations at MP2/6-31G(d,p) level of theory. A comparison is made between the calculated interaction energies and the experimental enthalpies of microhydration of bases, obtained from mass spectrometry at low temperatures. Each local water-base interaction energy minimum obtained with MM corresponds to the minimum obtained with QM. General qualitative agreement was observed in the geometrical characteristics of the local minima obtained via the two groups of methods. MM minima correspond to slightly more coplanar structures than those obtained via QM methods, and the absolute MM energy values overestimate corresponding values ...

  20. Lattice studies of quark spectra and supersymmetric quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Schierenberg, Sebastian

    2012-06-24

    In the first part of this work, we study quark spectra at either non-zero temperature or chemical potential. In the first case, we find a possible explanation for the Anderson localization that is observed in the spectrum. We introduce a random matrix model that has the same localization and shares other important properties of the QCD Dirac operator, too. In the case of a non-vanishing chemical potential, we show that the eigenvalue spacing distributions of the Dirac operator are described by simple random matrix models. In the second part of this work, we study supersymmetry on the lattice. We summarize our progress with the blocking approach and show possible problems. Furthermore, we construct a lattice action which is improved with respect to supersymmetry and study this action numerically.

  1. Do Our Words Really Matter? Case Studies From Quantum Mechanics

    Science.gov (United States)

    Brookes, D. T.; Etkina, E.

    2006-02-01

    To understand the role of language in learning physics, we will treat it as one possible representation of a physical model. We will then present a theoretical framework that enables us to identify physical models encoded in language. We will present data showing that physicists use linguistic representations to reason productively about physical systems and problems. We will also present a case study and supporting evidence to argue that these linguistic representations are being used and applied by physics students when they reason. Sometimes students misapply and overextend these linguistic representations. This study allows us to understand and account for some student difficulties.

  2. PT quantum mechanics.

    Science.gov (United States)

    Bender, Carl M; DeKieviet, Maarten; Klevansky, S P

    2013-04-28

    PT-symmetric quantum mechanics (PTQM) has become a hot area of research and investigation. Since its beginnings in 1998, there have been over 1000 published papers and more than 15 international conferences entirely devoted to this research topic. Originally, PTQM was studied at a highly mathematical level and the techniques of complex variables, asymptotics, differential equations and perturbation theory were used to understand the subtleties associated with the analytic continuation of eigenvalue problems. However, as experiments on PT-symmetric physical systems have been performed, a simple and beautiful physical picture has emerged, and a PT-symmetric system can be understood as one that has a balanced loss and gain. Furthermore, the PT phase transition can now be understood intuitively without resorting to sophisticated mathematics. Research on PTQM is following two different paths: at a fundamental level, physicists are attempting to understand the underlying mathematical structure of these theories with the long-range objective of applying the techniques of PTQM to understanding some of the outstanding problems in physics today, such as the nature of the Higgs particle, the properties of dark matter, the matter-antimatter asymmetry in the universe, neutrino oscillations and the cosmological constant; at an applied level, new kinds of PT-synthetic materials are being developed, and the PT phase transition is being observed in many physical contexts, such as lasers, optical wave guides, microwave cavities, superconducting wires and electronic circuits. The purpose of this Theme Issue is to acquaint the reader with the latest developments in PTQM. The articles in this volume are written in the style of mini-reviews and address diverse areas of the emerging and exciting new area of PT-symmetric quantum mechanics.

  3. A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

    Science.gov (United States)

    Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

    2015-01-01

    Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2.

  4. A quantum mechanical model of "dark matter"

    CERN Document Server

    Belokurov, V V

    2014-01-01

    The role of singular solutions in some simple quantum mechanical models is studied. The space of the states of two-dimensional quantum harmonic oscillator is shown to be separated into sets of states with different properties.

  5. New Modal Quantum Mechanics

    CERN Document Server

    Hollowood, Timothy J

    2013-01-01

    We describe an interpretation of quantum mechanics based on reduced density matrices of sub-systems from which the standard Copenhagen interpretation emerges as an effective description for macro-systems. The interpretation is a modal one, but does not suffer from the range of problems that plague other modal interpretations. The key feature is that quantum states carry an additional property assignment in the form of one the eigenvectors of the reduced density matrix which evolves evolves according to a stochastic process driven by the unmodified Schrodinger equation, but it is usually hidden from the emergent classical description due to the ergodic nature of its dynamics. However, during a quantum measurement, ergodicity is broken by decoherence and definite outcomes occur with probabilities that agree with the Born rule.

  6. Quantum mechanics with applications

    CERN Document Server

    Beard, David B

    2014-01-01

    This introductory text emphasizes Feynman's development of path integrals and its application to wave theory for particles. Suitable for undergraduate and graduate students of physics, the well-written, clear, and rigorous text was written by two of the nation's leading authorities on quantum physics. A solid foundation in quantum mechanics and atomic physics is assumed. Early chapters provide background in the mathematical treatment and particular properties of ordinary wave motion that also apply to particle motion. The close relation of quantum theory to physical optics is stressed. Subsequent sections emphasize the physical consequences of a wave theory of material properties, and they offer extensive applications in atomic physics, nuclear physics, solid state physics, and diatomic molecules. Four helpful Appendixes supplement the text.

  7. Epigenetics: Biology's Quantum Mechanics.

    Science.gov (United States)

    Jorgensen, Richard A

    2011-01-01

    The perspective presented here is that modern genetics is at a similar stage of development as were early formulations of quantum mechanics theory in the 1920s and that in 2010 we are at the dawn of a new revolution in genetics that promises to enrich and deepen our understanding of the gene and the genome. The interrelationships and interdependence of two views of the gene - the molecular biological view and the epigenetic view - are explored, and it is argued that the classical molecular biological view is incomplete without incorporation of the epigenetic perspective and that in a sense the molecular biological view has been evolving to include the epigenetic view. Intriguingly, this evolution of the molecular view toward the broader and more inclusive epigenetic view of the gene has an intriguing, if not precise, parallel in the evolution of concepts of atomic physics from Newtonian mechanics to quantum mechanics that are interesting to consider.

  8. Epigenetics: Biology's Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Richard A Jorgensen

    2011-04-01

    Full Text Available The perspective presented here is that modern genetics is at a similar stage of development as were early formulations of quantum mechanics theory in the 1920's and that in 2010 we are at the dawn of a new revolution in genetics that promises to enrich and deepen our understanding of the gene and the genome. The interrelationships and interdependence of two views of the gene - the molecular biological view and the epigenetic view - are explored, and it is argued that the classical molecular biological view is incomplete without incorporation of the epigenetic perspective and that in a sense the molecular biological view has been evolving to include the epigenetic view. Intriguingly, this evolution of the molecular view toward the broader and more inclusive epigenetic view of the gene has an intriguing, if not precise, parallel in the evolution of concepts of atomic physics from Newtonian mechanics to quantum mechanics that are interesting to consider.

  9. Quantum-mechanical study and spectral analysis on some derivatives of Rhodamine in solutions

    Science.gov (United States)

    Benchea, Andreea-Celia; Babusca, Daniela; Dimitriu, Dan Gheorghe; Dorohoi, Dana Ortansa

    2017-02-01

    Rhodamine derivatives (B and 6G) are heterocyclic compounds, related to florone. They are widely used as dyes with numerous biotechnological applications. The quantum-mechanical, electro-optical and spectral properties of the isolated molecules in the ground state were determined using molecular modeling programs. The visible electronic absorption spectra of 6G and B Rhodamine were recorded in solvents with different macroscopic parameters. Dipolar moments and polarizabilities of the studied Rhodamines in the excited state were determined by solvatochromic study.

  10. Advanced concepts in quantum mechanics

    CERN Document Server

    Esposito, Giampiero; Miele, Gennaro; Sudarshan, George

    2015-01-01

    Introducing a geometric view of fundamental physics, starting from quantum mechanics and its experimental foundations, this book is ideal for advanced undergraduate and graduate students in quantum mechanics and mathematical physics. Focusing on structural issues and geometric ideas, this book guides readers from the concepts of classical mechanics to those of quantum mechanics. The book features an original presentation of classical mechanics, with the choice of topics motivated by the subsequent development of quantum mechanics, especially wave equations, Poisson brackets and harmonic oscillators. It also presents new treatments of waves and particles and the symmetries in quantum mechanics, as well as extensive coverage of the experimental foundations.

  11. Quantum Mechanics and Molecular Mechanics Study of the Catalytic Mechanism of Human AMSH-LP Domain Deubiquitinating Enzymes.

    Science.gov (United States)

    Zhu, Wenyou; Liu, Yongjun; Ling, Baoping

    2015-08-25

    Deubiquitinating enzymes (DUBs) catalyze the cleavage of the isopeptide bond in polyubiquitin chains to control and regulate the deubiquitination process in all known eukaryotic cells. The human AMSH-LP DUB domain specifically cleaves the isopeptide bonds in the Lys63-linked polyubiquitin chains. In this article, the catalytic mechanism of AMSH-LP has been studied using a combined quantum mechanics and molecular mechanics method. Two possible hydrolysis processes (Path 1 and Path 2) have been considered. Our calculation results reveal that the activation of Zn(2+)-coordinated water molecule is the essential step for the hydrolysis of isopeptide bond. In Path 1, the generated hydroxyl first attacks the carbonyl group of Gly76, and then the amino group of Lys63 is protonated, which is calculated to be the rate limiting step with an energy barrier of 13.1 kcal/mol. The energy barrier of the rate limiting step and the structures of intermediate and product are in agreement with the experimental results. In Path 2, the protonation of amino group of Lys63 is prior to the nucleophilic attack of activated hydroxyl. The two proton transfer processes in Path 2 correspond to comparable overall barriers (33.4 and 36.1 kcal/mol), which are very high for an enzymatic reaction. Thus, Path 2 can be ruled out. During the reaction, Glu292 acts as a proton transfer mediator, and Ser357 mainly plays a role in stabilizing the negative charge of Gly76. Besides acting as a Lewis acid, Zn(2+) also influences the reaction by coordinating to the reaction substrates (W1 and Gly76).

  12. Study of a self-adjoint operator indicating the direction of time within standard quantum mechanics

    CERN Document Server

    Strauss, Y; Machnes, S; Horwitz, L P

    2011-01-01

    In [J. Math. Phys. 51 (2010) 022104] a self-adjoint operator was introduced that has the property that it indicates the direction of time within the framework of standard quantum mechanics, in the sense that as a function of time its expectation value decreases monotonically for any initial state. In this paper we study some of this operator's properties. In particular, we derive its spectrum and generalized eigenstates, and treat the example of the free particle.

  13. Quantum-Mechanical Particle Confined to Surfaces of Revolution - Truncated Cone and Elliptic Torus Case Studies

    DEFF Research Database (Denmark)

    Gravesen, Jens; Willatzen, Morten; Voon, L.C. Lew Yan

    2005-01-01

    The theory of a quantum-mechanical particle confined to a surface of revolution is described using differential geometry methods including the derivation of a general set of three ordinary differential equations in curved coordinates. The problem is shown to be completely separable with the prese...... hard-wall boundary conditions. Two case studies of recent experimental interest. the nanocone and torus-shaped nanoring structures. are analyzed in terms of eigenstates, energies. and symmetry characteristics based on the theory presented....

  14. Symmetry and quantum mechanics

    CERN Document Server

    Corry, Scott

    2016-01-01

    This book offers an introduction to quantum mechanics for professionals, students, and others in the field of mathematics who have a minimal background in physics with an understanding of linear algebra and group theory. It covers such topics as Lie groups, algebras and their representations, and analysis (Hilbert space, distributions, the spectral Theorem, and the Stone-Von Neumann Theorem). The book emphasizes the role of symmetry and is useful to physicists as it provides a mathematical introduction to the topic.

  15. Black holes and quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Hooft, G. ' t, E-mail: g.thooft@uu.n [Institute for Theoretical Physics, Utrecht University and Spinoza Institute, P.O. Box 80.195, 3508 TD Utrecht (Netherlands)

    2010-07-15

    After a brief review of quantum black hole physics, it is shown how the dynamical properties of a quantum black hole may be deduced to a large extent from Standard Model Physics, extended to scales near the Planck length, and combined with results from perturbative quantum gravity. Together, these interactions generate a Hilbert space of states on the black hole horizon, which can be investigated, displaying interesting systematics by themselves. To make such approaches more powerful, a study is made of the black hole complementarity principle, from which one may deduce the existence of a hidden form of local conformal invariance. Finally, the question is raised whether the principles underlying Quantum Mechanics are to be sharpened in this domain of physics as well. There are intriguing possibilities.

  16. QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.

    Science.gov (United States)

    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.

  17. Quantum Mechanics and Electrodynamics Studies of the Optical Properties of Metal Clusters/Nanoparticles

    Science.gov (United States)

    Schatz, George

    2008-03-01

    This talk will describe the use of electrodynamics and quantum mechanics methods to describe the optical properties of silver and gold nanoparticles and other nanostructures. This work has been done in collaboration with several experimental colleagues, including Chad Mirkin, Rick Van Duyne and Teri Odom. Our recent work has focused on the optical properties of metal nanoparticles that are coated with molecules that are detected either through their influence plasmon resonance excitation, or via surface enhanced Raman spectroscopy (SERS). Electrodynamics calculations using either the DDA or FDTD methods provide a quantitative tool for characterizing far field properties, and at a more primitive level estimates of SERS intensities. Quantum mechanics, as developed using time dependent density functional theory, is restricted to small metal clusters, but the same methods of far field spectroscopy and SERS can still be studied.

  18. Quantum Mechanics in the Infrared

    CERN Document Server

    Radicevic, Djordje

    2016-01-01

    This paper presents an algebraic formulation of the renormalization group flow in quantum mechanics on flat target spaces. For any interacting quantum mechanical theory, the fixed point of this flow is a theory of classical probability, not a different effective quantum mechanics. Each energy eigenstate of the UV Hamiltonian flows to a probability distribution whose entropy is a natural diagnostic of quantum ergodicity of the original state. These conclusions are supported by various examples worked out in detail.

  19. Lectures on Quantum Mechanics

    CERN Document Server

    Basdevant, Jean-Louis

    2007-01-01

    Beautifully illustrated and engagingly written, Lectures on Quantum Mechanics presents theoretical physics with a breathtaking array of examples and anecdotes. Basdevant's style is clear and stimulating, in the manner of a brisk classroom lecture that students can follow with ease and enjoyment. Here is a sample of the book's style, from the opening of Chapter 1: "If one were to ask a passer-by to quote a great formula of physics, chances are that the answer would be 'E = mc2'. Nevertheless, the formula 'E=hV' which was written in the same year 1905 by the same Albert Einstein, and which started quantum theory, concerns their daily life considerably more. In fact, of the three watershed years for physics toward the beginning of the 20th century - 1905: the Special Relativity of Einstein, Lorentz and Poincaré; 1915: the General Relativity of Einstein, with its extraordinary reflections on gravitation, space and time; and 1925: the full development of Quantum Mechanics - it is surely the last which has the mos...

  20. Copenhagen Quantum Mechanics

    CERN Document Server

    Hollowood, Timothy J

    2015-01-01

    In our quantum mechanics courses, measurement is usually taught in passing, as an ad-hoc procedure involving the ugly collapse of the wave function. No wonder we search for more satisfying alternatives to the Copenhagen interpretation. But this overlooks the fact that the approach fits very well with modern measurement theory with its notions of the conditioned state and quantum trajectory. In addition, what we know of as the Copenhagen interpretation is a later 1950's development and some of the earlier pioneers like Bohr did not talk of wave function collapse. In fact, if one takes these earlier ideas and mixes them with later insights of decoherence, a much more satisfying version of Copenhagen quantum mechanics emerges, one for which the collapse of the wave function is seen to be a harmless book keeping device. Along the way, we explain why chaotic systems lead to wave functions that spread out quickly on macroscopic scales implying that Schrodinger cat states are the norm rather than curiosities generat...

  1. Modern quantum mechanics

    CERN Document Server

    Sakurai, Jun John

    2011-01-01

    This best-selling classic provides a graduate-level, non-historical, modern introduction of quantum mechanical concepts. The author, J. J. Sakurai, was a renowned theorist in particle theory. This revision by Jim Napolitano retains the original material and adds topics that extend the text’s usefulness into the 21st century. The introduction of new material, and modification of existing material, appears in a way that better prepares the student for the next course in quantum field theory. You will still find such classic developments as neutron interferometer experiments, Feynman path integrals, correlation measurements, and Bell’s inequality. The style and treatment of topics is now more consistent across chapters.

  2. A study of transverse charge density of pions in relativistic quantum mechanics%A study of transverse charge density of pions in relativistic quantum mechanics

    Institute of Scientific and Technical Information of China (English)

    董宇兵; 王翼展

    2011-01-01

    The transverse charge density of pions is calculated based on relativistic quantum mechanics, where the pion is regarded as a quark-antiquark bound state. Corrections from the two spin-1/2 constituents and from the wave function of a quark and antiquark i

  3. Operator methods in quantum mechanics

    CERN Document Server

    Schechter, Martin

    2003-01-01

    This advanced undergraduate and graduate-level text introduces the power of operator theory as a tool in the study of quantum mechanics, assuming only a working knowledge of advanced calculus and no background in physics. The author presents a few simple postulates describing quantum theory, gradually introducing the mathematical techniques that help answer questions important to the physical theory; in this way, readers see clearly the purpose of the method and understand the accomplishment. The entire book is devoted to the study of a single particle moving along a straight line. By posing q

  4. Bananaworld quantum mechanics for primates

    CERN Document Server

    Bub, Jeffrey

    2016-01-01

    What on earth do bananas have to do with quantum mechanics? From a modern perspective, quantum mechanics is about strangely counterintuitive correlations between separated systems, which can be exploited in feats like quantum teleportation, unbreakable cryptographic schemes, and computers with enormously enhanced computing power. Schro?dinger coined the term "entanglement" to describe these bizarre correlations. Bananaworld -- an imaginary island with "entangled" bananas -- brings to life the fascinating discoveries of the new field of quantum information without the mathematical machinery of quantum mechanics. The connection with quantum correlations is fully explained in sections written for the non-physicist reader with a serious interest in understanding the mysteries of the quantum world. The result is a subversive but entertaining book that is accessible and interesting to a wide range of readers, with the novel thesis that quantum mechanics is about the structure of information. What we have discovered...

  5. Scan Quantum Mechanics: Quantum Inertia Stops Superposition

    CERN Document Server

    Gato-Rivera, Beatriz

    2015-01-01

    A novel interpretation of the quantum mechanical superposition is put forward. Quantum systems scan all possible available states and switch randomly and very rapidly among them. The longer they remain in a given state, the larger the probability of the system to be found in that state during a measurement. 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 $I_q$ reaches a critical value $I_{cr}$ for an observable, the switching among the different eigenvalues of that observable stops and the corresponding superposition comes to an end. Consequently, increasing the mass, temperature, gravitational force, 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. The process could be reversible decreasing the size, temperature, gravitational force, etc. leading to...

  6. Case study of a successful learner's epistemological framings of quantum mechanics

    Science.gov (United States)

    Dini, Vesal; Hammer, David

    2017-06-01

    Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936), 10.1016/S0016-0032(36)91047-5]. That view is difficult to sustain in quantum mechanics, for students as for physicists. How might students manage the transition? In this article, we present a case study of a graduate student's approaches and reflections on learning over two semesters of quantum mechanics, based on a series of nine interviews. We recount his explicit grappling with the shift in epistemology from classical to quantum, and we argue that his success in learning largely involved his framing mathematics as expressing physical meaning. At the same time, we show he was not entirely stable in these framings, shifting away from them in particular during his study of scattering. The case speaks to literature on students' epistemologies, with respect to the roles of everyday thinking and mathematics. We discuss what this case suggests for further research, with possible implications for instruction.

  7. Exactly Solvable Quantum Mechanics

    CERN Document Server

    Sasaki, Ryu

    2014-01-01

    A comprehensive review of exactly solvable quantum mechanics is presented with the emphasis of the recently discovered multi-indexed orthogonal polynomials. The main subjects to be discussed are the factorised Hamiltonians, the general structure of the solution spaces of the Schroedinger equation (Crum's theorem and its modifications), the shape invariance, the exact solvability in the Schroedinger picture as well as in the Heisenberg picture, the creation/annihilation operators and the dynamical symmetry algebras, coherent states, various deformation schemes (multiple Darboux transformations) and the infinite families of multi-indexed orthogonal polynomials, the exceptional orthogonal polynomials, and deformed exactly solvable scattering problems.

  8. QUANTUM MECHANICAL STUDY OF THE COMPETITIVE HYDRATION BETWEEN PROTONATED QUINAZOLINE AND LI+, NA+, AND CA2+ IONS

    Science.gov (United States)

    Hydration reactions are fundamental to many biological functions and environmental processes. The energetics of hydration of inorganic and organic chemical species influences their fate and transport behavior in the environment. In this study, gas-phase quantum mechanical calcula...

  9. Quantum Mechanics and Quantum Field Theory

    Science.gov (United States)

    Dimock, Jonathan

    2011-02-01

    Introduction; Part I. Non-relativistic: 1. Mathematical prelude; 2. Classical mechanics; 3. Quantum mechanics; 4. Single particle; 5. Many particles; 6. Statistical mechanics; Part II. Relativistic: 7. Relativity; 8. Scalar particles and fields; 9. Electrons and photons; 10. Field theory on a manifold; Part III. Probabilistic Methods: 11. Path integrals; 12. Fields as random variables; 13. A nonlinear field theory; Appendices; References; Index.

  10. Quantum Mechanics Version of Wavelet Transform Studied by Virtue of IWOP Technique

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi; L(U) Jian-Feng

    2004-01-01

    Using the technique of integral within an ordered product (IWOP) of operators we show that the wavelet transform can be recasted to a matrix element of squeezing-displacing operator between the mother wavelet state vector and the state vector to be transformed in the context of quantum mechanics. In this way many quantum optical states'wavelet transform can be easily derived.

  11. Interactive learning tutorials on quantum mechanics

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    We discuss the development and evaluation of quantum interactive learning tutorials (QuILTs) which are suitable for undergraduate courses in quantum mechanics. QuILTs are based on the investigation of student difficulties in learning quantum physics. They exploit computer-based visualization tools and help students build links between the formal and conceptual aspects of quantum physics without compromising the technical content. They can be used both as supplements to lectures or as a self-study tool.

  12. Quantum mechanics of materials

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, M.L.; Heine, V.; Phillips, J.C.

    1982-06-01

    In the past 25 years, new quantum-mechanical methods have been developed for predicting the configuration of the valence electrons in an atom or an aggregate of many atoms, within the range of energy excitations in which the atoms form interatomic bonds. A theory specifying the configuration of the valence electrons has much to say about the bulk properties of matter that depends on the nature of the interatomic bonds. The new method regards the core electrons and the atomic nucleus as if they constituted a single particle without internal structure. The method is called the pseudopotential theory. A general quantum-mechanical prediction of the properties of a substance in terms of the additive properties of separate chemical bonds is not yet feasible for molecules. However, there is one realm where prediction is now practical: crystalline solids. The regularity of the lattice into which the atoms are organized in a crystal makes it possible to calculate the properties of a macroscopic solid. In other words, many properties of an elemental solid such as lead or a simple binary solid such as gallium arsenide can not be deduced from energy considerations alone. (SC)

  13. Schwinger Algebra for Quaternionic Quantum Mechanics

    CERN Document Server

    Horwitz, L P

    1997-01-01

    It is shown that the measurement algebra of Schwinger, a characterization of the properties of Pauli measurements of the first and second kinds, forming the foundation of his formulation of quantum mechanics over the complex field, has a quaternionic generalization. In this quaternionic measurement algebra some of the notions of quaternionic quantum mechanics are clarified. The conditions imposed on the form of the corresponding quantum field theory are studied, and the quantum fields are constructed. It is shown that the resulting quantum fields coincide with the fermion or boson annihilation-creation operators obtained by Razon and Horwitz in the limit in which the number of particles in physical states $N \\to \\infty$.

  14. Quantum mechanics using Fradkin's representation

    CERN Document Server

    Shajesh, K V; Milton, Kimball A.

    2005-01-01

    Fradkin's representation is a general method of attacking problems in quantum field theory, having as its basis the functional approach of Schwinger. As a pedagogical illustration of that method, we explicitly formulate it for quantum mechanics (field theory in one dimension) and apply it to the solution of Schrodinger's equation for the quantum harmonic oscillator.

  15. Study of Planar Models in Quantum Mechanics, Field theory and Gravity

    CERN Document Server

    Kumar, Sarmistha

    2014-01-01

    Instantons, monopoles and vortices have become paradigms of topological structures in field theory and quantum mechanics, with important applications in particle physics, astrophysics, condensed matter physics and mathematics. We have discussed here the self-dual Chern-Simons theory specially in (2+1) dimensions. we start with a relevant topological quantum mechanical model (such as Landau problem consisting of two basic chiral oscillators) and extrapolate the analysis to (2+1)dimensional vector field theory. Aspects of selfdual symmetry in topologically massive gravity model were also considered using three different approaches. We have demonstrated how duality symmetric (or chiral) actions are already present in the quantum mechanical examples such as in usual harmonic oscillator. Using the chiral oscillator form, we will briefly develop the key concepts of the soldering mechanism. We have also discussed the non commutative property of such quantum models. Models involving higher order derivative of Abelian...

  16. Fun with supersymmetric quantum mechanics

    Science.gov (United States)

    Freedman, B.; Cooper, F.

    1984-04-01

    The Hamiltonian and path integral approaches to supersymmetric quantum mechanics were reviewed. The related path integrals for the Witten Index and for stochastic processes were discussed and shown to be indications for supersymmetry breakdown. A system where in the superpotential W(x) has assymetrical values at + or - infinity was considered. Nonperturbative strategies for studying supersymmetry breakdown were described. These strategies are based on introducing a lattice and studying the behavior of the ground state energy as the lattice cutoff is removed.

  17. Quantum Mechanics for Electrical Engineers

    CERN Document Server

    Sullivan, Dennis M

    2011-01-01

    The main topic of this book is quantum mechanics, as the title indicates.  It specifically targets those topics within quantum mechanics that are needed to understand modern semiconductor theory.   It begins with the motivation for quantum mechanics and why classical physics fails when dealing with very small particles and small dimensions.  Two key features make this book different from others on quantum mechanics, even those usually intended for engineers:   First, after a brief introduction, much of the development is through Fourier theory, a topic that is at

  18. A Quantum Space behind Simple Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Chuan Sheng Chew

    2017-01-01

    Full Text Available In physics, experiments ultimately inform us about what constitutes a good theoretical model of any physical concept: physical space should be no exception. The best picture of physical space in Newtonian physics is given by the configuration space of a free particle (or the center of mass of a closed system of particles. This configuration space (as well as phase space can be constructed as a representation space for the relativity symmetry. From the corresponding quantum symmetry, we illustrate the construction of a quantum configuration space, similar to that of quantum phase space, and recover the classical picture as an approximation through a contraction of the (relativity symmetry and its representations. The quantum Hilbert space reduces into a sum of one-dimensional representations for the observable algebra, with the only admissible states given by coherent states and position eigenstates for the phase and configuration space pictures, respectively. This analysis, founded firmly on known physics, provides a quantum picture of physical space beyond that of a finite-dimensional manifold and provides a crucial first link for any theoretical model of quantum space-time at levels beyond simple quantum mechanics. It also suggests looking at quantum physics from a different perspective.

  19. Quantum mechanics the theoretical minimum

    CERN Document Server

    Susskind, Leonard

    2014-01-01

    From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.

  20. Factorization Method in Quantum Mechanics

    CERN Document Server

    Dong, Shi-Hai

    2007-01-01

    This Work introduces the factorization method in quantum mechanics at an advanced level with an aim to put mathematical and physical concepts and techniques like the factorization method, Lie algebras, matrix elements and quantum control at the Reader’s disposal. For this purpose a comprehensive description is provided of the factorization method and its wide applications in quantum mechanics which complements the traditional coverage found in the existing quantum mechanics textbooks. Related to this classic method are the supersymmetric quantum mechanics, shape invariant potentials and group theoretical approaches. It is no exaggeration to say that this method has become the milestone of these approaches. In fact the Author’s driving force has been his desire to provide a comprehensive review volume that includes some new and significant results about the factorization method in quantum mechanics since the literature is inundated with scattered articles in this field, and to pave the Reader’s way into ...

  1. Systematic study of imidazoles inhibiting IDO1 via the integration of molecular mechanics and quantum mechanics calculations.

    Science.gov (United States)

    Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng

    2017-03-14

    Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design.

  2. Decoherence in quantum mechanics and quantum cosmology

    Science.gov (United States)

    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.

  3. Quantum mechanics and the psyche

    Science.gov (United States)

    Galli Carminati, G.; Martin, F.

    2008-07-01

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

  4. Random Matrix theory approach to Quantum mechanics

    OpenAIRE

    Chaitanya, K. V. S. Shiv

    2015-01-01

    In this paper, we give random matrix theory approach to the quantum mechanics using the quantum Hamilton-Jacobi formalism. We show that the bound state problems in quantum mechanics are analogous to solving Gaussian unitary ensemble of random matrix theory. This study helps in identify the potential appear in the joint probability distribution function in the random matrix theory as a super potential. This approach allows to extend the random matrix theory to the newly discovered exceptional ...

  5. Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes.

    Science.gov (United States)

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

    2014-01-07

    AlkB repair enzymes are important nonheme iron enzymes that catalyse the demethylation of alkylated DNA bases in humans, which is a vital reaction in the body that heals externally damaged DNA bases. Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N(1) -methyladenine fragment by AlkB repair enzymes. Firstly, the initial modelling identified the oxygen binding site of the enzyme. Secondly, the oxygen activation mechanism was investigated and a novel pathway was found, whereby the catalytically active iron(IV)-oxo intermediate in the catalytic cycle undergoes an initial isomerisation assisted by an Arg residue in the substrate binding pocket, which then brings the oxo group in close contact with the methyl group of the alkylated DNA base. This enables a subsequent rate-determining hydrogen-atom abstraction on competitive σ- and π-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained.

  6. Quantum mechanics II advanced topics

    CERN Document Server

    Rajasekar, S

    2015-01-01

    Quantum Mechanics II: Advanced Topics uses more than a decade of research and the authors’ own teaching experience to expound on some of the more advanced topics and current research in quantum mechanics. A follow-up to the authors introductory book Quantum Mechanics I: The Fundamentals, this book begins with a chapter on quantum field theory, and goes on to present basic principles, key features, and applications. It outlines recent quantum technologies and phenomena, and introduces growing topics of interest in quantum mechanics. The authors describe promising applications that include ghost imaging, detection of weak amplitude objects, entangled two-photon microscopy, detection of small displacements, lithography, metrology, and teleportation of optical images. They also present worked-out examples and provide numerous problems at the end of each chapter.

  7. Quantum inertia stops superposition: Scan Quantum Mechanics

    Science.gov (United States)

    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.

  8. Popper's test of Quantum Mechanics

    CERN Document Server

    Bramon, A

    2005-01-01

    A test of quantum mechanics proposed by K. Popper and dealing with two-particle entangled states emitted from a fixed source has been criticized by several authors. Some of them claim that the test becomes inconclusive once all the quantum aspects of the source are considered. Moreover, another criticism states that the predictions attributed to quantum mechanics in Popper's analysis are untenable. We reconsider these criticisms and show that, to a large extend, the `falsifiability' potential of the test remains unaffected.

  9. The theoretical foundations of quantum mechanics

    CERN Document Server

    Baaquie, Belal E

    2013-01-01

    The Theoretical Foundations of Quantum Mechanics addresses fundamental issues that are not discussed in most books on quantum mechanics. This book focuses on analyzing the underlying principles of quantum mechanics and explaining the conceptual and theoretical underpinning of quantum mechanics. In particular, the concepts of quantum indeterminacy, quantum measurement and quantum superposition are analyzed to clarify the concepts that are implicit in the formulation of quantum mechanics. The Schrodinger equation is never solved in the book. Rather, the discussion on the fundamentals of quantum mechanics is treated in a rigorous manner based on the mathematics of quantum mechanics. The new concept of the interplay of empirical and trans-empirical constructs in quantum mechanics is introduced to clarify the foundations of quantum mechanics and to explain the counter-intuitive construction of nature in quantum mechanics. The Theoretical Foundations of Quantum Mechanics is aimed at the advanced undergraduate and a...

  10. Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme.

    Science.gov (United States)

    Ortega-Carrasco, Elisabeth; Lledós, Agustí; Maréchal, Jean-Didier

    2014-07-06

    In recent years, the design of artificial metalloenzymes obtained by the insertion of homogeneous catalysts into biological macromolecules has become a major field of research. These hybrids, and the corresponding X-ray structures of several of them, are offering opportunities to better understand the synergy between organometallic and biological subsystems. In this work, we investigate the resting state and activation process of a hybrid inspired by an oxidative haemoenzyme but presenting an unexpected reactivity and structural features. An extensive series of quantum mechanics/molecular mechanics calculations show that the resting state and the activation processes of the novel enzyme differ from naturally occurring haemoenzymes in terms of the electronic state of the metal, participation of the first coordination sphere of the metal and the dynamic process. This study presents novel insights into the sensitivity of the association between organometallic and biological partners and illustrates the molecular challenge that represents the design of efficient enzymes based on this strategy.

  11. Noncommutative Quantum Mechanics and Quantum Cosmology

    CERN Document Server

    Bastos, Catarina; Dias, Nuno; Prata, Joao Nuno

    2009-01-01

    We present a phase-space noncommutative version of quantum mechanics and apply this extension to Quantum Cosmology. We motivate this type of noncommutative algebra through the gravitational quantum well (GQW) where the noncommutativity between momenta is shown to be relevant. We also discuss some qualitative features of the GQW such as the Berry phase. In the context of quantum cosmology we consider a Kantowski-Sachs cosmological model and obtain the Wheeler-DeWitt (WDW) equation for the noncommutative system through the ADM formalism and a suitable Seiberg-Witten (SW) map. The WDW equation is explicitly dependent on the noncommutative parameters, $\\theta$ and $\\eta$. We obtain numerical solutions of the noncommutative WDW equation for different values of the noncommutative parameters. We conclude that the noncommutativity in the momenta sector leads to a damped wave function implying that this type of noncommmutativity can be relevant for a selection of possible initial states for the universe.

  12. Principles of Quantum Mechanics

    Science.gov (United States)

    Landé, Alfred

    2013-10-01

    ödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.

  13. Quantum mechanics & the big world

    NARCIS (Netherlands)

    Wezel, Jasper van

    2007-01-01

    Quantum Mechanics is one of the most successful physical theories of the last century. It explains physical phenomena from the smallest to the largest lengthscales. Despite this triumph, quantum mechanics is often perceived as a mysterious theory, involving superposition states that are alien to our

  14. Discovering Quantum Mechanics Once Again

    CERN Document Server

    Duck, Ian M

    2003-01-01

    We expand on a recent development by Hardy, in which quantum mechanics is derived from classical probability theory supplemented by a single new axiom, Hardy's Axiom 5. Our scenario involves a `pretend world' with a `pretend' Heisenberg who seeks to construct a dynamical theory of probabilities and is lead -- seemingly inevitably -- to the Principles of Quantum Mechanics.

  15. Quantum mechanics & the big world

    NARCIS (Netherlands)

    Wezel, Jasper van

    2007-01-01

    Quantum Mechanics is one of the most successful physical theories of the last century. It explains physical phenomena from the smallest to the largest lengthscales. Despite this triumph, quantum mechanics is often perceived as a mysterious theory, involving superposition states that are alien to our

  16. Quantum mechanics of molecular structures

    CERN Document Server

    Yamanouchi, Kaoru

    2012-01-01

    At a level accessible to advanced undergraduates, this textbook explains the fundamental role of quantum mechanics in determining the structure, dynamics, and other properties of molecules. Readers will come to understand the quantum-mechanical basis for harmonic oscillators, angular momenta and scattering processes. Exercises are provided to help readers deepen their grasp of the essential phenomena.

  17. On Finite $J$-Hermitian Quantum Mechanics

    OpenAIRE

    Lee, Sungwook

    2014-01-01

    In his recent paper arXiv:1312.7738, the author discussed $J$-Hermitian quantum mechanics and showed that $PT$-symmetric quantum mechanics is essentially $J$-Hermitian quantum mechanics. In this paper, the author discusses finite $J$-Hermitian quantum mechanics which is derived naturally from its continuum one and its relationship with finite $PT$-symmetric quantum mechanics.

  18. The first hyperpolarizability of p-nitroaniline in 1,4-dioxane : A quantum mechanical/molecular mechanics study

    NARCIS (Netherlands)

    Jensen, L; van Duijnen, PT

    2005-01-01

    In this work we have investigated the first hyperpolarizability of pNA in 1,4-dioxane solution using a quantum mechanics/molecular mechanics (QM/MM) model. The particular model adopted is the recently developed discrete solvent reaction field (DRF) model. The DRF model is a polarizable QM/MM model i

  19. Modern Approach to Quantum Mechanics

    Science.gov (United States)

    Townsend, John S.

    Inspired by Richard Feynman and J.J. Sakurai, A Modern Approach to Quantum Mechanics lets professors expose their undergraduates to the excitement and insight of Feynman's approach to quantum mechanics while simultaneously giving them a textbook that is well-ordered, logical, and pedagogically sound. This book covers all the topics that are typically presented in a standard upper-level course in quantum mechanics, but its teaching approach is new: Rather than organizing his book according to the historical development of the field and jumping into a mathematical discussion of wave mechanics, Townsend begins his book with the quantum mechanics of spin. Thus, the first five chapters of the book succeed in laying out the fundamentals of quantum mechanics with little or no wave mechanics, so the physics is not obscured by mathematics. Starting with spin systems gives students something new and interesting while providing elegant but straightforward examples of the essential structure of quantum mechanics. When wave mechanics is introduced later, students perceive it correctly as only one aspect of quantum mechanics and not the core of the subject. Praised for its pedagogical brilliance, clear writing, and careful explanations, this book is destined to become a landmark text.

  20. Mathematical foundation of quantum mechanics

    CERN Document Server

    Parthasarathy, K R

    2005-01-01

    This is a brief introduction to the mathematical foundations of quantum mechanics based on lectures given by the author to Ph.D.students at the Delhi Centre of the Indian Statistical Institute in order to initiate active research in the emerging field of quantum probability. The material in the first chapter is included in the author's book "An Introduction to Quantum Stochastic Calculus" published by Birkhauser Verlag in 1992 and the permission of the publishers to reprint it here is acknowledged. Apart from quantum probability, an understanding of the role of group representations in the development of quantum mechanics is always a fascinating theme for mathematicians. The first chapter deals with the definitions of states, observables and automorphisms of a quantum system through Gleason's theorem, Hahn-Hellinger theorem and Wigner's theorem. Mackey's imprimitivity theorem and the theorem of inducing representations of groups in stages are proved directly for projective unitary antiunitary representations ...

  1. Quantum mechanics a modern development

    CERN Document Server

    Ballentine, Leslie E

    2015-01-01

    Although there are many textbooks that deal with the formal apparatus of quantum mechanics (QM) and its application to standard problems, none take into account the developments in the foundations of the subject which have taken place in the last few decades. There are specialized treatises on various aspects of the foundations of QM, but none that integrate those topics with the standard material. This book aims to remove that unfortunate dichotomy, which has divorced the practical aspects of the subject from the interpretation and broader implications of the theory. In this edition a new chapter on quantum information is added. As the topic is still in a state of rapid development, a comprehensive treatment is not feasible. The emphasis is on the fundamental principles and some key applications, including quantum cryptography, teleportation of states, and quantum computing. The impact of quantum information theory on the foundations of quantum mechanics is discussed. In addition, there are minor revisions ...

  2. A quantum mechanical study of the stability of SnO sub 2 nanocrystalline grains

    CERN Document Server

    Mazzone, A M

    2002-01-01

    The purpose of this study is to gain insight into the instability which is observed, under operative conditions, in SnO sub 2 nanocrystalline materials. To this end, the binding and fragmentation energies of SnO sub 2 crystalline grains have been evaluated quantum mechanically at the semi-empirical level using the extended Debye-Hueckel approximation. The size and shape of the grains, whose lattice has a rutile structure, are variable and a parametric search has been carried out on both quantities. The main result of this study is that the oxygen content, which depends on the grain structure, has a critical effect on its stability. This finding is supported by calculations for small homonuclear clusters formed by oxygen and tin.

  3. Communication: quantum mechanics without wavefunctions.

    Science.gov (United States)

    Schiff, Jeremy; Poirier, Bill

    2012-01-21

    We present a self-contained formulation of spin-free non-relativistic quantum mechanics that makes no use of wavefunctions or complex amplitudes of any kind. Quantum states are represented as ensembles of real-valued quantum trajectories, obtained by extremizing an action and satisfying energy conservation. The theory applies for arbitrary configuration spaces and system dimensionalities. Various beneficial ramifications-theoretical, computational, and interpretational-are discussed.

  4. Coherent states in quantum mechanics

    CERN Document Server

    Rodrigues, R D L; Fernandes, D

    2001-01-01

    We present a review work on the coherent states is non-relativistic quantum mechanics analysing the quantum oscillators in the coherent states. The coherent states obtained via a displacement operator that act on the wave function of ground state of the oscillator and the connection with Quantum Optics which were implemented by Glauber have also been considered. A possible generalization to the construction of new coherent states it is point out.

  5. A study on pre-service physics teachers' conceptualization on elementary quantum mechanics

    Directory of Open Access Journals (Sweden)

    Glauco Cohen Ferreira Pantoja

    2017-08-01

    Full Text Available In this work, we present the results of a research in which we aimed to evidence obstacles and advances in pre-service teachers’ conceptualization on a subject involving elementary Quantum Mechanics. We based our analysis on the theories due to David Ausubel and Gèrard Vergnaud to study Meaningful Learning patterns, both in predicative and operatory form of knowledge, of six students involved in a didactical intervention composed of six classes, in which we emphasized both similarities and differences between Classical and Quantum Physics. With this intervention, we intended to teach the concepts of Physical System, Dynamical Variables, State of a Physical System and Time Evolution. We guided our data analysis by the methodology of content analysis (Bardin, 2008 and it turned possible to map Meaningful Learning patterns involving the four concepts to which were associated a set of essential features (in the predicative stage and a set of theorems-in-action (in the operatory stage relating the aim-concepts in problem-solving or conceptual mapping.

  6. Fun with supersymmetric quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Freedman, B.; Cooper, F.

    1984-04-01

    One reason for studying supersymmetric quantum mechanics is that there are a class of superpotentials W(x) which behave at large x as x/sup ..cap alpha../ for which we know from general arguments whether SUSY is broken or unbroken. Thus one can use these superpotentials to test various ideas about how to see if supersymmetry is broken in an arbitrary model. Recently, Witten proposed a topological invariant, the Witten index ..delta.. which counts the number of bosons minus the number of fermions having ground state energy zero. Since if supersymmetry is broken, the ground state energy cannot be zero, one expects if ..delta.. is not zero, SUSY is preserved and the theory is not a good candidate for a realistic model. In this study we evaluate ..delta.. for several examples, and show some unexpected peculiarities of the Witten index for certain choice of superpotentials W(x). We also discuss two other nonperturbative methods of studying supersymmetry breakdown. One involves relating supersymmetric quantum mechanics to a stochastic classical problem and the other involves considering a discrete (but not supersymmetric) version of the theory and studying its behavior as one removes the lattice cuttoff. In this survey we review the Hamiltonian and path integral approaches to supersymmetric quantum mechanics. We then discuss the related path integrals for the Witten Index and for stochastic processes and show how they are indications for supersymmetry breakdown. We then discuss a system where the superpotential W(x) has assymetrical values at +-infinity. We finally discuss nonperturbative strategies for studying supersymmetry breakdown based on introducing a lattice and studying the behavior of the ground state energy as the lattice cutoff is removed. 17 references.

  7. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study.

    Science.gov (United States)

    Sakata, Tetsuya; Kawashima, Yukio; Nakano, Haruyuki

    2011-01-07

    The solvent effect on the absorption spectra of coumarin 120 (C120) in water was studied utilizing the combined quantum mechanical∕molecular mechanical (QM∕MM) method. In molecular dynamics (MD) simulation, a new sampling scheme was introduced to provide enough samples for both solute and solvent molecules to obtain the average physical properties of the molecules in solution. We sampled the structure of the solute and solvent molecules separately. First, we executed a QM∕MM MD simulation, where we sampled the solute molecule in solution. Next, we chose random solute structures from this simulation and performed classical MD simulation for each chosen solute structure with its geometry fixed. This new scheme allowed us to sample the solute molecule quantum mechanically and sample many solvent structures classically. Excitation energy calculations using the selected samples were carried out by the generalized multiconfigurational perturbation theory. We succeeded in constructing the absorption spectra and realizing the red shift of the absorption spectra found in polar solvents. To understand the motion of C120 in water, we carried out principal component analysis and found that the motion of the methyl group made the largest contribution and the motion of the amino group the second largest. The solvent effect on the absorption spectrum was studied by decomposing it in two components: the effect from the distortion of the solute molecule and the field effect from the solvent molecules. The solvent effect from the solvent molecules shows large contribution to the solvent shift of the peak of the absorption spectrum, while the solvent effect from the solute molecule shows no contribution. The solvent effect from the solute molecule mainly contributes to the broadening of the absorption spectrum. In the solvent effect, the variation in C-C bond length has the largest contribution on the absorption spectrum from the solute molecule. For the solvent effect on the

  8. A quantum mechanical study of La-doped Pb(Zr,Ti)O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Stashans, Arvids [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Maldonado, Frank [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

    2007-04-15

    Lanthanum-modified Pb(Zr,Ti)O{sub 3} (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr{sub 0.53}Ti{sub 0.47}O{sub 3}, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report.

  9. Quantum Mechanics of Extended Objects

    CERN Document Server

    Sastry, R R

    2000-01-01

    We propose a quantum mechanics of extended objects that accounts for the finite extent of a particle defined via its Compton wavelength. The Hilbert space representation theory of such a quantum mechanics is presented and this representation is used to demonstrate the quantization of spacetime. The quantum mechanics of extended objects is then applied to two paradigm examples, the fuzzy (extended object) harmonic oscillator and the Yukawa potential. In the second example the phenomenological coupling constant of the $\\omega$ meson which mediates the short range and repulsive nucleon force as well as the repulsive core radius are theoretically predicted.

  10. Quantum mechanics in Hilbert space

    CERN Document Server

    Prugovecki, Eduard

    2006-01-01

    A critical presentation of the basic mathematics of nonrelativistic quantum mechanics, this text is suitable for courses in functional analysis at the advanced undergraduate and graduate levels. Its readable and self-contained form is accessible even to students without an extensive mathematical background. Applications of basic theorems to quantum mechanics make it of particular interest to mathematicians working in functional analysis and related areas.This text features the rigorous proofs of all the main functional-analytic statements encountered in books on quantum mechanics. It fills the

  11. Linear operators for quantum mechanics

    CERN Document Server

    Jordan, Thomas F

    2006-01-01

    This compact treatment highlights the logic and simplicity of the mathematical structure of quantum mechanics. Suitable for advanced undergraduates and graduate students, it treats the language of quantum mechanics as expressed in the mathematics of linear operators.Originally oriented toward atomic physics, quantum mechanics became a basic language for solid-state, nuclear, and particle physics. Its grammar consists of the mathematics of linear operators, and with this text, students will find it easier to understand and use the language of physics. Topics include linear spaces and linear fun

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

    Science.gov (United States)

    Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

    2015-06-28

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

  13. Stochastic methods in quantum mechanics

    CERN Document Server

    Gudder, Stanley P

    2005-01-01

    Practical developments in such fields as optical coherence, communication engineering, and laser technology have developed from the applications of stochastic methods. This introductory survey offers a broad view of some of the most useful stochastic methods and techniques in quantum physics, functional analysis, probability theory, communications, and electrical engineering. Starting with a history of quantum mechanics, it examines both the quantum logic approach and the operational approach, with explorations of random fields and quantum field theory.The text assumes a basic knowledge of fun

  14. Quantum mechanical irreversibility and measurement

    CERN Document Server

    Grigolini, P

    1993-01-01

    This book is intended as a tutorial approach to some of the techniques used to deal with quantum dissipation and irreversibility, with special focus on their applications to the theory of measurements. The main purpose is to provide readers without a deep expertise in quantum statistical mechanics with the basic tools to develop a critical judgement on whether the major achievements in this field have to be considered a satisfactory solution of quantum paradox, or rather this ambitious achievement has to be postponed to when a new physics, more general than quantum and classical physics, will

  15. Time Asymmetric Quantum Mechanics

    National Research Council Canada - National Science Library

    Arno R Bohm; Manuel Gadella; Piotr Kielanowski

    2011-01-01

      The meaning of time asymmetry in quantum physics is discussed. On the basis of a mathematical theorem, the Stone-von Neumann theorem, the solutions of the dynamical equations, the Schrödinger equation (1...

  16. Relativistic quantum mechanics

    CERN Document Server

    Horwitz, Lawrence P

    2015-01-01

    This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semigroup evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. Th...

  17. Case Study of a Successful Learner's Epistemological Framings of Quantum Mechanics

    Science.gov (United States)

    Dini, Vesal; Hammer, David

    2017-01-01

    Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936)]. That view is difficult to sustain in quantum mechanics, for students as for physicists. How might students manage the transition? In…

  18. Hamiltonian Truncation Study of Supersymmetric Quantum Mechanics: S-Matrix and Metastable States

    CERN Document Server

    Balthazar, Bruno; Yin, Xi

    2016-01-01

    We implement the Rayleigh-Ritz method in supersymmetric quantum mechanics with flat directions, and extract the S-matrix and metastable resonances. The effectiveness of the method is demonstrated in two strongly coupled systems: an N=1 toy supermembrane model, and an N=4 model with a U(1) gauge multiplet and a charged chiral multiplet.

  19. Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study.

    Science.gov (United States)

    Hwang, Gyeong S; Stowe, Haley M; Paek, Eunsu; Manogaran, Dhivya

    2015-01-14

    Aqueous monoethanolamine (MEA) has been extensively studied as a solvent for CO2 capture, yet the underlying reaction mechanisms are still not fully understood. Combined ab initio and classical molecular dynamics simulations were performed to revisit and identify key elementary reactions and intermediates in 25-30 wt% aqueous MEA with CO2, by explicitly taking into account the structural and dynamic effects. Using static quantum chemical calculations, we also analyzed in more detail the fundamental interactions involved in the MEA-CO2 reaction. We find that both the CO2 capture by MEA and solvent regeneration follow a zwitterion-mediated two-step mechanism; from the zwitterionic intermediate, the relative probability between deprotonation (carbamate formation) and CO2 removal (MEA regeneration) tends to be determined largely by the interaction between the zwitterion and neighboring H2O molecules. In addition, our calculations clearly demonstrate that proton transfer in the MEA-CO2-H2O solution primarily occurs through H-bonded water bridges, and thus the availability and arrangement of H2O molecules also directly impacts the protonation and/or deprotonation of MEA and its derivatives. This improved understanding should contribute to developing more comprehensive kinetic models for use in modeling and optimizing the CO2 capture process. Moreover, this work highlights the importance of a detailed atomic-level description of the solution structure and dynamics in order to better understand molecular mechanisms underlying the reaction of CO2 with aqueous amines.

  20. Quantum mechanics principles and formalism

    CERN Document Server

    McWeeny, Roy

    2012-01-01

    Focusing on main principles of quantum mechanics and their immediate consequences, this graduate student-oriented volume develops the subject as a fundamental discipline, opening with review of origins of Schrödinger's equations and vector spaces.

  1. Quantum mechanical description of waveguides

    Institute of Scientific and Technical Information of China (English)

    Wang Zhi-Yong; Xiong Cai-Dong; He Bing

    2008-01-01

    Applying the spinor representation of the electromagnetic field,this paper present a quantum-mechanical description of waveguides.As an example of application,a potential qubit generated by photon tunnelling is discussed.

  2. Quantum Mechanics and Common Sense

    CERN Document Server

    Gantsevich, S V

    2016-01-01

    A physical picture for Quantum Mechanics which permits to conciliate it with the usual common sense is proposed. The picture agrees with the canonical Copenhagen interpretation making more clear its statements.

  3. Quantum mechanics I the fundamentals

    CERN Document Server

    Rajasekar, S

    2015-01-01

    Quantum Mechanics I: The Fundamentals provides a graduate-level account of the behavior of matter and energy at the molecular, atomic, nuclear, and sub-nuclear levels. It covers basic concepts, mathematical formalism, and applications to physically important systems.

  4. Quantum localization of Classical Mechanics

    CERN Document Server

    Batalin, Igor A

    2016-01-01

    Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.

  5. Quantum localization of classical mechanics

    Science.gov (United States)

    Batalin, Igor A.; Lavrov, Peter M.

    2016-07-01

    Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.

  6. Quantum mechanics in phase space

    DEFF Research Database (Denmark)

    Hansen, Frank

    1984-01-01

    A reformulation of quantum mechanics for a finite system is given using twisted multiplication of functions on phase space and Tomita's theory of generalized Hilbert algebras. Quantization of a classical observable h is achieved when the twisted exponential Exp0(-h) is defined as a tempered....... Generalized Weyl-Wigner maps related to the notion of Hamiltonian weight are studied and used in the formulation of a twisted spectral theory for functions on phase space. Some inequalities for Wigner functions on phase space are proven. A brief discussion of the classical limit obtained through dilations...

  7. Supersymmetric q-deformed quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Traikia, M. H.; Mebarki, N. [Laboratoire de Physique Mathematique et Subatomique, Mentouri University, Constantine (Algeria)

    2012-06-27

    A supersymmetric q-deformed quantum mechanics is studied in the weak deformation approximation of the Weyl-Heisenberg algebra. The corresponding supersymmetric q-deformed hamiltonians and charges are constructed explicitly.

  8. The physics of quantum mechanics

    CERN Document Server

    Binney, James

    2014-01-01

    The Physics of Quantum Mechanics aims to give students a good understanding of how quantum mechanics describes the material world. It shows that the theory follows naturally from the use of probability amplitudes to derive probabilities. It stresses that stationary states are unphysical mathematical abstractions that enable us to solve the theory's governing equation, the time-dependent Schroedinger equation. Every opportunity is taken to illustrate the emergence of the familiarclassical, dynamical world through the quantum interference of stationary states. The text stresses the continuity be

  9. Realism and Objectivism in Quantum Mechanics

    CERN Document Server

    Karakostas, Vassilios

    2012-01-01

    The present study attempts to provide a consistent and coherent account of what the world could be like, given the conceptual framework and results of contemporary quantum theory. It is suggested that standard quantum mechanics can, and indeed should, be understood as a realist theory within its domain of application. It is pointed out, however, that a viable realist interpretation of quantum theory requires the abandonment or radical revision of the classical conception of physical reality and its traditional philosophical presuppositions. It is argued, in this direction, that the conceptualization of the nature of reality, as arising out of our most basic physical theory, calls for a kind of contextual realism. Within the domain of quantum mechanics, knowledge of 'reality in itself', 'the real such as it truly is' independent of the way it is contextualized, is impossible in principle. In this connection, the meaning of objectivity in quantum mechanics is analyzed, whilst the important question concerning t...

  10. Quantum mechanics in a nutshell

    CERN Document Server

    Mahan, Gerald D

    2009-01-01

    Covering the fundamentals as well as many special topics of current interest, this is the most concise, up-to-date, and accessible graduate-level textbook on quantum mechanics available. Written by Gerald Mahan, a distinguished research physicist and author of an acclaimed textbook on many-particle physics, Quantum Mechanics in a Nutshell is the distillation of many years' teaching experience. Emphasizing the use of quantum mechanics to describe actual quantum systems such as atoms and solids, and rich with interesting applications, the book proceeds from solving for the properties of a single particle in potential; to solving for two particles (the helium atom); to addressing many-particle systems. Applications include electron gas, magnetism, and Bose-Einstein Condensation; examples are carefully chosen and worked; and each chapter has numerous homework problems, many of them original

  11. Mathematical foundations of quantum mechanics

    CERN Document Server

    Mackey, George W

    2004-01-01

    Designed for students familiar with abstract mathematical concepts but possessing little knowledge of physics, this text focuses on generality and careful formulation rather than problem-solving. Its author, a member of the distinguished National Academy of Science, based this graduate-level text on the course he taught at Harvard University.Opening chapters on classical mechanics examine the laws of particle mechanics; generalized coordinates and differentiable manifolds; oscillations, waves, and Hilbert space; and statistical mechanics. A survey of quantum mechanics covers the old quantum

  12. Quantum Mechanics and determinism

    NARCIS (Netherlands)

    Hooft, G. 't

    2001-01-01

    It is shown how to map the quantum states of a system of free scalar particles one-to-one onto the states of a completely deterministic model. It is a classical field theory with a large (global) gauge group. The mapping is now also applied to free Maxwell fields. Lorentz invariance is demonstrated.

  13. Superconducting Qubits as Mechanical Quantum Engines

    Science.gov (United States)

    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.

  14. The quantum field theory interpretation of quantum mechanics

    OpenAIRE

    de la Torre, Alberto C.

    2015-01-01

    It is shown that adopting the \\emph{Quantum Field} ---extended entity in space-time build by dynamic appearance propagation and annihilation of virtual particles--- as the primary ontology the astonishing features of quantum mechanics can be rendered intuitive. This interpretation of quantum mechanics follows from the formalism of the most successful theory in physics: quantum field theory.

  15. Quantum Mechanics and Narratability

    Science.gov (United States)

    Myrvold, Wayne C.

    2016-07-01

    As has been noted by several authors, in a relativistic context, there is an interesting difference between classical and quantum state evolution. For a classical system, a state history of a quantum system given along one foliation uniquely determines, without any consideration of the system's dynamics, a state history along any other foliation. This is not true for quantum state evolution; there are cases in which a state history along one foliation is compatible with multiple distinct state histories along some other, a phenomenon that David Albert has dubbed "non-narratability." In this article, we address the question of whether non-narratability is restricted to the sorts of special states that so far have been used to illustrate it. The results of the investigation suggest that there has been a misplaced emphasis on underdetermination of state histories; though this is generic for the special cases that have up until now been considered, involving bipartite systems in pure entangled states, it fails generically in cases in which more component systems are taken into account, and for bipartite systems that have some entanglement with their environment. For such cases, if we impose relativistic causality constraints on the evolution, then, except for very special states, a state history along one foliation uniquely determines a state history along any other. But this in itself is a marked difference between classical and quantum state evolution, because, in a classical setting, no considerations of dynamics at all are needed to go from a state history along one foliation to a state history along another.

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

    Science.gov (United States)

    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.

  17. Study of quantum mechanical scattering in presence of an extra compact space dimension

    CERN Document Server

    Deb, Ram Narayan

    2014-01-01

    It is well known that string theory generates the idea of higher dimensional spacetime instead of the (3+1) dimensions, in which we seem to live. It indicates that the extra space dimensions may remain curled up into very small space. In this paper, we study quantum mechanical scattering in presence of extra compact space dimension in the hope of devising a method to get a clue to the presence of extra space dimension. We consider a simplified model of scattering, in which a beam of free particles is scattered due to a one dimensional Dirac-delta potential in presence of an extra compact space dimension. We find that the incident, reflected and transmitted probability current densities of the particles contain the information of the extra dimension. Thus, by measuring experimentally the reflected and transmitted probability current densities of the particles, we may confirm the presence of extra dimension. We also show that the idea of compactification of the extra dimensions gives rise to the quantization of...

  18. Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

    Science.gov (United States)

    Moin, Syed Tarique; Hofer, Thomas S

    2014-12-21

    This paper presents an ab initio quantum mechanical charge field molecular dynamics simulation study of the cyanide anion (CN(-)) in aqueous solution where hydrogen bond formation plays a dominant role in the hydration process. Preferential orientation of water hydrogens compared to oxygen atoms was quantified in terms of radial, angular as well as coordination number distributions. All structural results indicate that the water hydrogens are attracted towards CN(-) atoms, thus contributing to the formation of the hydration layer. Moreover, a clear picture of the local arrangement of water molecules around the ellipsoidal CN(-) ion is provided via angular-radial distribution and spatial distribution functions. Apart from the structural analysis, the evaluation of water dynamics in terms of ligand mean residence times and H-bond correlation functions indicates the weak structure making capacity of the CN(-) ion. The similar values of H-bond lifetimes obtained for the NHwat and CHwat bonds indicate an isokinetic behaviour of these H-bonds, since there is a very small difference in the magnitude of the lifetimes. On the other hand, the H-bond lifetimes between water molecules of the hydration shell, and between solute and solvent evidence the slightly stable hydration of the CN(-). Overall, the H-bonding dominates in the hydration process of the cyanide anion enabling it to become soluble in the aqueous environment associated to chemical and biological processes.

  19. Quantum Mechanical Earth: Where Orbitals Become Orbits

    Science.gov (United States)

    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…

  20. Quantum Mechanical Earth: Where Orbitals Become Orbits

    Science.gov (United States)

    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…

  1. Non-relativistic quantum mechanics

    CERN Document Server

    Puri, Ravinder R.

    2017-01-01

    This book develops and simplifies the concept of quantum mechanics based on the postulates of quantum mechanics. The text discusses the technique of disentangling the exponential of a sum of operators, closed under the operation of commutation, as the product of exponentials to simplify calculations of harmonic oscillator and angular momentum. Based on its singularity structure, the Schrödinger equation for various continuous potentials is solved in terms of the hypergeometric or the confluent hypergeometric functions. The forms of the potentials for which the one-dimensional Schrödinger equation is exactly solvable are derived in detail. The problem of identifying the states of two-level systems which have no classical analogy is addressed by going beyond Bell-like inequalities and separability. The measures of quantumness of mutual information in two two-level systems is also covered in detail. Offers a new approach to learning quantum mechanics based on the history of quantum mechanics and its postu...

  2. Framing difficulties in quantum mechanics

    CERN Document Server

    Modir, Bahar; Sayre, Eleanor C

    2016-01-01

    Students' difficulties in quantum mechanics may be the result of unproductive framing and not 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 the epistemological framing, we investigated four frames in our observational data: algorithmic math, conceptual math, algorithmic physics, and conceptual physics. We then used our framework to seek an underlying structure to the long lists of published difficulties that span many topics in quantum mechanics. We mapped descriptions of published difficulties into errors in epistemological framing and resource use. We analyzed descriptions of students' problem solving to find their frames, and compared students' framing to framing (and frame shifting) required by problem statements. We found three categories of error: mismatches between students' framing and problem statement framing; inappropriate or absent transiti...

  3. Algebraic Quantum Mechanics and Pregeometry

    CERN Document Server

    Hiley, D J B P G D B J

    2006-01-01

    We discuss the relation between the q-number approach to quantum mechanics suggested by Dirac and the notion of "pregeometry" introduced by Wheeler. By associating the q-numbers with the elements of an algebra and regarding the primitive idempotents as "generalized points" we suggest an approach that may make it possible to dispense with an a priori given space manifold. In this approach the algebra itself would carry the symmetries of translation, rotation, etc. Our suggestion is illustrated in a preliminary way by using a particular generalized Clifford Algebra proposed originally by Weyl, which approaches the ordinary Heisenberg algebra in a suitable limit. We thus obtain a certain insight into how quantum mechanics may be regarded as a purely algebraic theory, provided that we further introduce a new set of "neighbourhood operators", which remove an important kind of arbitrariness that has thus far been present in the attempt to treat quantum mechanics solely in terms of a Heisenberg algebra.

  4. Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone.

    Science.gov (United States)

    Polyak, Iakov; Reetz, Manfred T; Thiel, Walter

    2013-05-02

    We report a combined quantum mechanical/molecular mechanical (QM/MM) study of the effect of mutations of the Phe434 residue in the active site of cyclohexanone monooxygenase (CHMO) on its enantioselectivity toward 4-hydroxycyclohexanone. In terms of our previously established model of the enzymatic Baeyer-Villiger reaction, enantioselectivity is governed by the preference toward the equatorial ((S)-selectivity) or axial ((R)-selectivity) conformation of the substituent at the C4 carbon atom of the cyclohexanone ring in the Criegee intermediate and the subsequent rate-limiting transition state for migration (TS2). We assess the enantiopreference by locating all relevant TS2 structures at the QM/MM level. In the wild-type enzyme we find that the axial conformation is energetically slightly more stable, thus leading to a small excess of (R)-product. In the Phe434Ser mutant, there is a hydrogen bond between the serine side chain and the equatorial substrate hydroxyl group that is retained during the whole reaction, and hence there is pronounced reverse (S)-enantioselectivity. Another mutant, Phe434Ile, is shown to preserve and enhance the (R)-selectivity. All these findings are in accordance with experiment. The QM/MM calculations allow us to explain the effect of point mutations on CHMO enantioselectivity for the first time at the molecular level by an analysis of the specific interactions between substrate and active-site environment in the TS2 structures that satisfy the basic stereoelectronic requirement of anti-periplanarity for the migrating σ-bond.

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

    Energy Technology Data Exchange (ETDEWEB)

    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 presence 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.

  6. Remarks on osmosis, quantum mechanics, and gravity

    CERN Document Server

    Carroll, Robert

    2011-01-01

    Some relations of the quantum potential to Weyl geometry are indicated with applications to the Friedmann equations for a toy quantum cosmology. Osmotic velocity and pressure are briefly discussed in terms of quantum mechanics and superfluids with connections to gravity.

  7. Quantum mechanics foundations and applications

    CERN Document Server

    Swanson, Donald Gary

    2006-01-01

    Progressing from the fundamentals of quantum mechanics (QM) to more complicated topics, Quantum Mechanics: Foundations and Applications provides advanced undergraduate and graduate students with a comprehensive examination of many applications that pertain to modern physics and engineering.Based on courses taught by the author, this textbook begins with an introductory chapter that reviews historical landmarks, discusses classical theory, and establishes a set of postulates. The next chapter demonstrates how to find the appropriate wave functions for a variety of physical systems in one dimens

  8. Relating the quantum mechanics of discrete systems to standard canonical quantum mechanics

    OpenAIRE

    Hooft, Gerard t

    2012-01-01

    Discrete quantum mechanics is here defined to be a quantum theory of wave functions defined on integers P_i and Q_i, while canonical quantum mechanics is assumed to be based on wave functions on the real numbers, R^n. We study reversible mappings from the position operators q_i and their quantum canonical operators p_i of a canonical theory, onto the discrete, commuting operators Q_i and P_i. In this paper we are particularly interested in harmonic oscillators. In the discrete system, these t...

  9. BOOK REVIEWS: Quantum Mechanics: Fundamentals

    Science.gov (United States)

    Whitaker, A.

    2004-02-01

    Scientific edition of Bell’s collected works. Thus it is exceedingly interesting to discover how he has responded to Bell’s criticisms in the new edition of the book. To commence with general discussion of the new book, the authors recognise that the graduate student of today almost certainly has substantial experience of wave mechanics, and is probably familiar with the Dirac formalism. The 1966 edition had what seems, at least in retrospect, a relatively soft opening covering the basic ideas of wave mechanics and a substantial number of applications; it did not reach the Dirac formalism in the first two hundred pages, though it then moved on to tackle rather advanced topics, including a very substantial section on symmetries, which tackled a range of sophisticated issues. The new edition has been almost entirely rewritten; even at the level of basic text, it is difficult to trace sentences or paragraphs that have moved unscathed from one edition to the next. As well as the new topics, many of the old ones are discussed in much greater depth, and the general organisation is entirely different. As compared with the steady rise in level of the 1966 edition, the level of this book is fairly consistent throughout, and from the perspective of a beginning graduate student, I would estimate, a little tough. A brief introductory chapter gives a useful, though not particularly straightforward, discussion of complementarity, uncertainty and superposition, and concludes with an informative though very short summary of the discovery of quantum mechanics, together with a few nice photographs of some of its founders. There follow two substantial chapters which are preparation for the later study of actual systems. The first, called ‘The Formal Framework’ is a fairly comprehensive survey of the methods of quantum theory---Hilbert space, Dirac notation, mixtures, the density matrix, entanglement, canonical quantization, equations of motion, symmetries, conservation laws

  10. Quantum approach to classical statistical mechanics.

    Science.gov (United States)

    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.

  11. A study of transverse charge density of pions in relativistic quantum mechanics

    Institute of Scientific and Technical Information of China (English)

    DONG Yu-Bing; WANG Yi-Zhan

    2011-01-01

    The transverse charge density of pions is calculated based on relativistic quantum mechanics,where the pion is regarded as a quark-antiquark bound state. Corrections from the two spin-1/2 constituents and from the wave function of a quark and antiquark inside the bound system are discussed. The calculated results are compared to the results with a realistic effective Lagrangian approach as well as to that with a simple covariant model where the pion is regarded as a composite system with two scalar particles.

  12. Quantum Mechanics, is it magic

    CERN Document Server

    Ferrero, M; Sánchez-Gómez, J L

    2008-01-01

    We show that quantum mechanics is the first theory in human history that violates the basic a priori principles that have shaped human thought since immemorial times. Therefore although it is more contrary to magic than any body of knowledge could be, what could be called its magic precisely resides in this violation.

  13. Mind, matter and quantum mechanics

    CERN Document Server

    Stapp, Henry P

    2009-01-01

    "Scientists other than quantum physicists often fail to comprehend the enormity of the conceptual change wrought by quantum theory in our basic conception of the nature of matter," writes Henry Stapp. Stapp is a leading quantum physicist who has given particularly careful thought to the implications of the theory that lies at the heart of modern physics. In this book, which contains several of his key papers as well as new material, he focuses on the problem of consciousness and explains how quantum mechanics allows causally effective conscious thought to be combined in a natural way with the physical brain made of neurons and atoms. The book is divided into four sections. The first consists of an extended introduction. Key foundational and somewhat more technical papers are included in the second part, together with a clear exposition of the "orthodox" interpretation of quantum mechanics. The third part addresses, in a non-technical fashion, the implications of the theory for some of the most profound questi...

  14. Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Au Surfaces.

    Science.gov (United States)

    Chang, Kuan; Chen, Jingguang G; Lu, Qi; Cheng, Mu-Jeng

    2017-03-27

    There is increasing interest in using N-heterocyclic carbenes (NHCs) as surface ligands to stabilize transition-metal nanoparticles (NPs) and to replace thiols for the preparation of self-assembled monolayers (SAMs) on gold surfaces. This type of surface decoration is advantageous because it leads to improved catalytic activity of NPs and increased stability of SAM, as shown by recent experiments. In this work, we used quantum mechanics combined with periodic surface models to study the adsorption of NHCs on the Au(111) surface. We found that NHCs prefer to bind to the top site with adsorption energies (ΔEs) varying from 1.69 to 2.34 eV, depending on the type of NHC, and the inclusion of solvents in the calculations leads to insignificant variation in the calculated ΔEs. Three types of NHCs were found to bind to Au(111) more tightly and therefore should be better stabilizers than those commonly used. Importantly, by analyzing electronic structures using the Bader charge and energy decomposition analysis, we find that during adsorption NHC acts as an electron donor, transferring its electron density from the lone pair orbital at the carbene center to the empty d orbital of Au with negligible π-back-donation. This binding pattern is very different from that of CO, a ligand commonly used in organometallics, where both interactions are equally important. This leads to the identification of the protonation energies of NHCs as a descriptor for predicting ΔEs, providing a convenient method for computational high-throughput screening for better NHC-type surface ligands.

  15. Measurements and mathematical formalism of quantum mechanics

    Science.gov (United States)

    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.

  16. A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in water.

    Science.gov (United States)

    Chen, Jie; Xu, Yulong; Wang, Dunyou

    2014-03-05

    The bimolecular nucleophilic substitution (SN 2) reaction of CH3 F + OH(-) in aqueous solution was investigated using a combined quantum mechanical and molecular mechanics approach. Reactant complex, transition state, and product complex along the reaction pathway were analyzed in water. The potentials of mean force were calculated using a multilayered representation with the DFT and CCSD(T) level of theory for the reactive region. The obtained free energy activation barrier for this reaction at the CCSD(T)/MM representation is 18.3 kcal/mol which agrees well with the experimental value at ∼21.6 kcal/mol. Both the solvation effect and solute polarization effect play key roles on raising the activation barrier height in aqueous solution, with the former raising the barrier height by 3.1 kcal/mol, the latter 1.5 kcal/mol.

  17. Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl

    Science.gov (United States)

    Kuechler, Erich R.; York, Darrin M.

    2014-02-01

    The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

  18. Charge Carrier Conduction Mechanism in PbS Quantum Dot Solar Cells: Electrochemical Impedance Spectroscopy Study.

    Science.gov (United States)

    Wang, Haowei; Wang, Yishan; He, Bo; Li, Weile; Sulaman, Muhammad; Xu, Junfeng; Yang, Shengyi; Tang, Yi; Zou, Bingsuo

    2016-07-20

    With its properties of bandgap tunability, low cost, and substrate compatibility, colloidal quantum dots (CQDs) are becoming promising materials for optoelectronic applications. Additionally, solution-processed organic, inorganic, and hybrid ligand-exchange technologies have been widely used in PbS CQDs solar cells, and currently the maximum certified power conversion efficiency of 9.9% has been reported by passivation treatment of molecular iodine. Presently, there are still some challenges, and the basic physical mechanism of charge carriers in CQDs-based solar cells is not clear. Electrochemical impedance spectroscopy is a monitoring technology for current by changing the frequency of applied alternating current voltage, and it provides an insight into its electrical properties that cannot be measured by direct current testing facilities. In this work, we used EIS to analyze the recombination resistance, carrier lifetime, capacitance, and conductivity of two typical PbS CQD solar cells Au/PbS-TBAl/ZnO/ITO and Au/PbS-EDT/PbS-TBAl/ZnO/ITO, in this way, to better understand the charge carriers conduction mechanism behind in PbS CQD solar cells, and it provides a guide to design high-performance quantum-dots solar cells.

  19. Philosophic foundations of quantum mechanics

    CERN Document Server

    Reichenbach, Hans

    1998-01-01

    Physics concerns direct analysis of the physical world, while philosophy analyzes knowledge about the physical world. This volume combines both disciplines for a philosophical interpretation of quantum physics - an interpretation free from the imprecision of metaphysics, offering a view of the atomic world and its quantum mechanical results as concrete as the visible everyday world.Written by an internationally renowned philosopher who specialized in symbolic logic and the theory of relativity, this approach consists of three parts. The first section, which requires no background in math or p

  20. Memetics of Quantum Mechanical Interpretations

    CERN Document Server

    Chakrabarty, I

    2006-01-01

    Memes, self reproducing mental information and cognitive structures analogous to genes in biology, can be seen as the basis for an explanatory model of cultural and psychological behavior. Their properties and effects are evolutionary conditioned and ultimately seeks to promote their replication. To survive in a context the memes must meet certain conditions. We here propose a Memetics of Quantum Mechanical Interpretations, which have eluded mankind for a century now. We also see how the ideas of memes best fit the way scientific theories in general and Quantum Theory in particular propagates in the scientific brains and finds its expressions in the scientific community and effects the way we perceive Nature.

  1. Wigner distributions in quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Ercolessi, E; Marmo, G; Morandi, G; Mukunda, N [Physics Department, University of Bologna, INFN and CNISM. 46 v.Irnerio. I-40126, Bologna (Italy); Dip. di Scienze Fisiche. University di Napoli ' Federico II' and INFN. v.Cinzia. I-80100 Naples (Italy); Physics Department, University of Bologna, INFN and CNISM. 6/2 v.le Berti Pichat. I-40127, Bologna (Italy); Centre for High-Energy Physics. Indian Institute of Science. Bamgalore 560012 (India)

    2007-11-15

    The Weyl-Wigner description of quantum mechanical operators and states in classical phase-space language is well known for Cartesian systems. We describe a new approach based on ideas of Dirac which leads to the same results but with interesting additional insights. A way to set up Wigner distributions in an interesting non-Cartesian case, when the configuration space is a compact connected Lie group, is outlined. Both these methods are adapted to quantum systems with finite-dimensional Hilbert spaces, and the results are contrasted.

  2. Paradoxical reflection in quantum mechanics

    OpenAIRE

    Pedro L. Garrido; Goldstein, Sheldon; Lukkarinen, Jani; Tumulka, Roderich

    2011-01-01

    This article concerns a phenomenon of elementary quantum mechanics that is quite counter-intuitive, very non-classical, and apparently not widely known: a quantum particle can get reflected at a downward potential step. In contrast, classical particles get reflected only at upward steps. The conditions for this effect are that the wave length is much greater than the width of the potential step and the kinetic energy of the particle is much smaller than the depth of the potential step. This p...

  3. Geometrical Description of Quantum Mechanics - Transformations and Dynamics

    OpenAIRE

    Marmo, G.; Volkert, G. F.

    2010-01-01

    In this paper we review a proposed geometrical formulation of quantum mechanics. We argue that this geometrization makes available mathematical methods from classical mechanics to the quantum frame work. We apply this formulation to the study of separability and entanglement for states of composite quantum systems.

  4. Making sense of quantum mechanics

    CERN Document Server

    Bricmont, Jean

    2016-01-01

    This book explains, in simple terms, with a minimum of mathematics, why things can appear to be in two places at the same time, why  correlations between simultaneous events occurring far apart cannot be explained by local mechanisms, and why, nevertheless, the quantum theory can be understood in terms of matter in motion. No need to worry, as some people do, whether a cat can be both dead and alive, whether the moon is there when nobody looks at it, or whether quantum systems need an observer to acquire definite properties. The author’s inimitable and even humorous style makes the book a pleasure to read while bringing a new clarity to many of the longstanding puzzles of quantum physics.

  5. The Lagrangian in Quantum Mechanics

    Science.gov (United States)

    Dirac, P. A. M.

    Quantum mechanics was built up on a foundation of analogy with the Hamiltonian theory of classical mechanics. This is because the classical notion of canonical coordinates and momenta was found to be one with a very simple quantum analogue, as a result of which the whole of the classical Hamiltonian theory, which is just a structure built up on this notion, could be taken over in all its details into quantum mechanics. Now there is an alternative formulation for classical dynamics, provided by the Lagrangian. This requires one to work in terms of coordinates and velocities instead of coordinates and momenta. The two formulations are, of course, closely related, but there are reasons for believing that the Lagrangian one is the more fundamental. In the first place the Lagrangian method allows one to collect together all the equations of motion and express them as the stationary property of a certain action function. (This action function is just the time-integral of the Lagrangian.) There is no corresponding action principle in terms of the coordinates and momenta of the Hamiltonian theory. Secondly the Lagrangian method can easily be expressed relativistically, on account of the action function being a relativistic invariant; while the Hamiltonian method is essentially non-relativistic in form, since it marks out a particular time variable as the canonical conjugate of the Hamiltonian function. For these reasons it would seem desirable to take up the question of what corresponds in the quantum theory to the Lagrangian method of the classical theory. A little consideration shows, however, that one cannot expect to be able to take over the classical Lagrangian equations in any very direct way. These equations involve partial derivatives of the Lagrangian with respect to the coordinates and velocities and no meaning can be given to such derivatives in quantum mechanics. The only differentiation process that can be carried out with respect to the dynamical variables of

  6. Non-relativistic Quantum Mechanics versus Quantum Field Theories

    OpenAIRE

    Pineda, Antonio

    2007-01-01

    We briefly review the derivation of a non-relativistic quantum mechanics description of a weakly bound non-relativistic system from the underlying quantum field theory. We highlight the main techniques used.

  7. Magnetic trapping of neutral particles Classical and Quantum-mechanical study of a Ioffe-Pritchard type trap

    CERN Document Server

    Gov, S; Thomas, H

    1999-01-01

    Recently, we developed a method for calculating the lifetime of a particle inside a magnetic trap with respect to spin flips, as a first step in our efforts to understand the quantum-mechanics of magnetic traps. The 1D toy model that was used in this study was physically unrealistic because the magnetic field was not curl-free. Here, we study, both classically and quantum-mechanically, the problem of a neutral particle with spin S, mass m and magnetic moment mu, moving in 3D in an inhomogeneous magnetic field corresponding to traps of the Ioffe-Pritchard, `clover-leaf' and `baseball' type. Defining by omega_p, omega_z and omega_r the precessional, the axial and the lateral vibrational frequencies, respectively, of the particle in the adiabatic potential, we find classically the region in the $(ømega_{r}% (omega_r -- omega_z) plane where the particle is trapped. Quantum-mechanically, we study the problem of a spin-one particle in the same field. Treating omega_r / omega_p and omega_z / omega_p as small parame...

  8. Star Products for Relativistic Quantum Mechanics

    OpenAIRE

    Henselder, P.

    2007-01-01

    The star product formalism has proved to be an alternative formulation for nonrelativistic quantum mechanics. We want introduce here a covariant star product in order to extend the star product formalism to relativistic quantum mechanics in the proper time formulation.

  9. Bohmian Mechanics and the Quantum Revolution

    OpenAIRE

    Goldstein, Sheldon

    1995-01-01

    This is a review-essay on ``Speakable and Unspeakable in Quantum Mechanics'' by John Bell and ``The Undivided Universe: An Ontological Interpretation of Quantum Mechanics'' by David Bohm and Basil Hiley. The views of these authors concerning the character of quantum theory and quantum reality---and, in particular, their approaches to the issues of nonlocality, the possibility of hidden variables, and the nature of and desiderata for a satisfactory scientific explanation of quantum phenomena--...

  10. Biprism interferometry with electrons and ions, a valuable tool to study the fundamentals of quantum mechanics and quantum statistics

    Science.gov (United States)

    Hasselbach, Franz

    2005-05-01

    Our miniaturized electron biprism interferometer [1] proved to be many orders of magnitude less sensitive to mechanical and electromagnetic disturbances than conventional interferometers (modified electron microscopes). Experiments so far inconceivable with electron waves, e.g., to rotate an electron interferometer on a turntable and to prove the Sagnac phase shift [2,3] or to realize biprism interferences with He-ions [4] with wavelengths as small as 0.3 pm became reality. A crossed-field analyzer (Wien filter) in the beam path of our electron interferometer allows to introduce electric and magnetic Aharonov-Bohm phase differences and transit time differences between the interfering wave packets [5]. For wave packet shifts introduced by the Wien filter which exceed the coherence length, which-path information is available in principle, leading to vanishing fringe contrast. Since which-path information is not read out in this experiment, fringe contrast can be restored by compensating the longitudinal shift in a second shifting device. Only recently we succeeded to demonstrate that electrons arrive at two coherently illuminated detectors `antibunched' [6], i.e., according to the demands of Fermi statistics. At present, our intertest is focused on decoherence. Coherently split electron waves propagate over a resistive plate. Which-path information of the electrons decreases with increasing height of flight. In turn the contrast of the fringes increases [7,8].[1] F. Hasselbach, Z. Phys. B -- Condensed Matter 71(1988), 443-449.[2] F. Hasselbach, M. Nicklaus, Phys. Rev. A 48(1993), 143-151.[3] R. Neutze, F. Hasselbach, Phys. Rev. A 58(1998), 557-565.[4] F. Hasselbach, U. Maier, in Quantum Coherence and Decoherence: Proc. ISQM-Tokyo`98 p. 299-302, eds. Y.Y. Ono and K. Fujikawa, Amsterdam, Elsevier, 1999.[5] M. Nicklaus, F. Hasselbach, Phys. Rev. A 48(1993), 152-160.[6] Harald Kiesel, Andreas Renz & F. Hasselbach, Nature 418(2002), 392-394.[7] H.D. Zeh, Found. Phys. 1

  11. Quantum mechanics of black holes.

    Science.gov (United States)

    Witten, Edward

    2012-08-03

    The popular conception of black holes reflects the behavior of the massive black holes found by astronomers and described by classical general relativity. These objects swallow up whatever comes near and emit nothing. Physicists who have tried to understand the behavior of black holes from a quantum mechanical point of view, however, have arrived at quite a different picture. The difference is analogous to the difference between thermodynamics and statistical mechanics. The thermodynamic description is a good approximation for a macroscopic system, but statistical mechanics describes what one will see if one looks more closely.

  12. Quantum communication between remote mechanical resonators

    Science.gov (United States)

    Felicetti, S.; Fedortchenko, S.; Rossi, R.; Ducci, S.; Favero, I.; Coudreau, T.; Milman, P.

    2017-02-01

    Mechanical resonators represent one of the most promising candidates to mediate the interaction between different quantum technologies, bridging the gap between efficient quantum computation and long-distance quantum communication. Here, we introduce an interferometric scheme where the interaction of a mechanical resonator with input-output quantum pulses is controlled by an independent classical drive. We design protocols for state teleportation and direct quantum state transfer, between distant mechanical resonators. The proposed device, feasible with state-of-the-art technology, can serve as a building block for the implementation of long-distance quantum networks of mechanical resonators.

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

    Science.gov (United States)

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

    2014-09-01

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

  14. Crum's Theorem for `Discrete' Quantum Mechanics

    OpenAIRE

    Odake, Satoru; Sasaki, Ryu

    2009-01-01

    In one-dimensional quantum mechanics, or the Sturm-Liouville theory, Crum's theorem describes the relationship between the original and the associated Hamiltonian systems, which are iso-spectral except for the lowest energy state. Its counterpart in `discrete' quantum mechanics is formulated algebraically, elucidating the basic structure of the discrete quantum mechanics, whose Schr\\"odinger equation is a difference equation.

  15. Helping Students Learn Quantum Mechanics for Quantum Computing

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    Quantum information science and technology is a rapidly growing interdisciplinary field drawing researchers from science and engineering fields. Traditional instruction in quantum mechanics is insufficient to prepare students for research in quantum computing because there is a lack of emphasis in the current curriculum on quantum formalism and dynamics. We are investigating the difficulties students have with quantum mechanics and are developing and evaluating quantum interactive learning tutorials (QuILTs) to reduce the difficulties. Our investigation includes interviews with individual students and the development and administration of free-response and multiple-choice tests. We discuss the implications of our research and development project on helping students learn quantum mechanics relevant for quantum computing.

  16. Introductory quantum mechanics for applied nanotechnology

    CERN Document Server

    Kim, Dae Mann

    2015-01-01

    This introductory textbook covers fundamental quantum mechanics from an application perspective, considering optoelectronic devices, biological sensors and molecular imagers as well as solar cells and field effect transistors. The book provides a brief review of classical and statistical mechanics and electromagnetism, and then turns to the quantum treatment of atoms, molecules, and chemical bonds. Aiming at senior undergraduate and graduate students in nanotechnology related areas like physics, materials science, and engineering, the book could be used at schools that offer interdisciplinary but focused training for future workers in the semiconductor industry and for the increasing number of related nanotechnology firms, and even practicing people could use it when they need to learn related concepts. The author is Professor Dae Mann Kim from the Korea Institute for Advanced Study who has been teaching Quantum Mechanics to engineering, material science and physics students for over 25 years in USA and Asia.

  17. Geometrical Phases in Quantum Mechanics

    Science.gov (United States)

    Christian, Joy Julius

    In quantum mechanics, the path-dependent geometrical phase associated with a physical system, over and above the familiar dynamical phase, was initially discovered in the context of adiabatically changing environments. Subsequently, Aharonov and Anandan liberated this phase from the original formulation of Berry, which used Hamiltonians, dependent on curves in a classical parameter space, to represent the cyclic variations of the environments. Their purely quantum mechanical treatment, independent of Hamiltonians, instead used the non-trivial topological structure of the projective space of one-dimensional subspaces of an appropriate Hilbert space. The geometrical phase, in their treatment, results from a parallel transport of the time-dependent pure quantum states along a curve in this space, which is endowed with an abelian connection. Unlike Berry, they were able to achieve this without resort to an adiabatic approximation or to a time-independent eigenvalue equation. Prima facie, these two approaches are conceptually quite different. After a review of both approaches, an exposition bridging this apparent conceptual gap is given; by rigorously analyzing a model composite system, it is shown that, in an appropriate correspondence limit, the Berry phase can be recovered as a special case from the Aharonov-Anandan phase. Moreover, the model composite system is used to show that Berry's correction to the traditional Born-Oppenheimer energy spectra indeed brings the spectra closer to the exact results. Then, an experimental arrangement to measure geometrical phases associated with cyclic and non-cyclic variations of quantum states of an entangled composite system is proposed, utilizing the fundamental ideas of the recently opened field of two-particle interferometry. This arrangement not only resolves the controversy regarding the true nature of the phases associated with photon states, but also unequivocally predicts experimentally accessible geometrical phases in a

  18. Application of supersymmetric quantum mechanics to study bound state properties of exotic hypernuclei

    CERN Document Server

    Khan, Md Abdul

    2015-01-01

    Bound state properties of few single and double-$\\Lambda$ hypernuclei is critically examined in the framework of core-$\\Lambda$ and core+$\\Lambda+\\Lambda$ few-body model applying hyperspherical harmonics expansion method (HHEM). The $\\Lambda\\Lambda$ potential is chosen phenomenologically while the core-$\\Lambda$ potential is obtained by folding a phenomenological $\\Lambda N$ interaction into the density distribution of the core. The depth of the effective $\\Lambda N$ potential is adjusted to reproduce the experimental data for the core-$\\Lambda$ subsystem. The three-body Schr\\"odinger equation is solved by hyperspherical adiabatic approximation (HAA) to get the ground state energy and wave function. The ground state wavefunction is used to construct the supersymmetric partner potential following prescription of supersymmetric quantum mechanics (SSQM) algebra. The newly constructed supersymmetric partner potential is used to solve the three-body Schr\\"odinger equation to get the energy and wavefunction for the...

  19. Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations.

    Science.gov (United States)

    Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan

    2011-12-01

    Pharmaceutical compounds are mostly developed as solid dosage forms containing a single-crystal form. It means that the selection of a particular crystal state for a given molecule is an important step for further clinical outlooks. In this context, piracetam, a pharmaceutical molecule known since the sixties for its nootropic properties, is considered in the present work. This molecule is analyzed using several experimental and theoretical approaches. First, the conformational space of the molecule has been systematically explored by performing a quantum mechanics scan of the two most relevant dihedral angles of the lateral chain. The predicted stable conformations have been compared to all the reported experimental geometries retrieved from the Cambridge Structural Database (CSD) covering polymorphs and cocrystals structures. In parallel, different batches of powders have been recrystallized. Under specific conditions, single crystals of polymorph (III) of piracetam have been obtained, an outcome confirmed by crystallographic analysis. © 2011 International Union of Crystallography. Printed in Singapore – all rights reserved.

  20. Quantum mechanics new approaches to selected topics

    CERN Document Server

    Lipkin, Harry J

    2007-01-01

    Acclaimed as ""excellent"" (Nature) and ""very original and refreshing"" (Physics Today), this collection of self-contained studies is geared toward advanced undergraduates and graduate students. Its broad selection of topics includes the Mössbauer effect, many-body quantum mechanics, scattering theory, Feynman diagrams, and relativistic quantum mechanics.Author Harry J. Lipkin, a well-known teacher at Israel's Weizmann Institute, takes an unusual approach by introducing many interesting physical problems and mathematical techniques at a much earlier point than in conventional texts. This meth

  1. Supersymmetric quantum mechanics with reflections

    Energy Technology Data Exchange (ETDEWEB)

    Post, Sarah; Vinet, Luc [Centre de Recherches Mathematiques, Universite de Montreal, Montreal CP6128 (QC) H3C 3J7 (Canada); Zhedanov, Alexei, E-mail: post@crm.umontreal.ca, E-mail: luc.vinet@umontreal.ca, E-mail: zhedanov@fti.dn.ua [Donetsk Institute for Physics and Technology, Donetsk 83114 (Ukraine)

    2011-10-28

    We consider a realization of supersymmetric quantum mechanics where supercharges are differential-difference operators with reflections. A supersymmetric system with an extended Scarf I potential is presented and analyzed. Its eigenfunctions are given in terms of little -1 Jacobi polynomials which obey an eigenvalue equation of Dunkl type and arise as a q {yields} -1 limit of the little q-Jacobi polynomials. Intertwining operators connecting the wavefunctions of extended Scarf I potentials with different parameters are presented. (paper)

  2. The formalisms of quantum mechanics an introduction

    CERN Document Server

    David, Francois

    2015-01-01

    These lecture notes present a concise and introductory, yet as far as possible coherent, view of the main formalizations of quantum mechanics and of quantum field theories, their interrelations and their theoretical foundations. The “standard” formulation of quantum mechanics (involving the Hilbert space of pure states, self-adjoint operators as physical observables, and the probabilistic interpretation given by the Born rule) on one hand, and the path integral and functional integral representations of probabilities amplitudes on the other, are the standard tools used in most applications of quantum theory in physics and chemistry. Yet, other mathematical representations of quantum mechanics sometimes allow better comprehension and justification of quantum theory. This text focuses on two of such representations: the algebraic formulation of quantum mechanics and the “quantum logic” approach. Last but not least, some emphasis will also be put on understanding the relation between quantum physics and ...

  3. Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies.

    Science.gov (United States)

    Le, Quang Anh Tuan; Kim, Seonghoon; Chang, Rakwoo; Kim, Yong Hwan

    2015-07-30

    Serum paraoxonase 1 (PON1) is a versatile enzyme for the hydrolysis of various substrates (e.g., lactones, phosphotriesters) and for the formation of a promising chemical platform γ-valerolactone. Elucidation of the PON1-catalyzed lactonase reaction mechanism is very important for understanding the enzyme function and for engineering this enzyme for specific applications. Kinetic study and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to investigate the PON1-catalyzed lactonase reaction of γ-butyrolactone (GBL) and (R)-γ-valerolactone (GVL). The activation energies obtained from the QM/MM calculations were in good agreement with the experiments. Interestingly, the QM/MM energy barriers at MP2/3-21G(d,p) level for the lactonase of GVL and GBL were respectively 14.3-16.2 and 11.5-13.1 kcal/mol, consistent with the experimental values (15.57 and 14.73 kcal/mol derived from respective kcat values of 36.62 and 147.21 s(-1)). The QM/MM energy barriers at MP2/6-31G(d) and MP2/6-31G(d,p) levels were also in relatively good agreements with the experiments. Importantly, the difference in the QM/MM energy barriers at MP2 level with all investigated basis sets for the lactonase of GVL and GBL were in excellent agreement with the experiments (0.9-3.1 and 0.8 kcal/mol, respectively). A detailed mechanism for the PON1-catalyzed lactonase reaction was also proposed in this study.

  4. Color Tuning in Short Wavelength-Sensitive Human and Mouse Visual Pigments: Ab initio Quantum Mechanics/Molecular Mechanics Studies

    Science.gov (United States)

    Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji

    2009-01-01

    We have investigated the protonation state and photoabsorption spectrum of Schiff-base (SB) nitrogen bound 11-cis-retinal in human blue and mouse UV cone visual pigments as well as in bovine rhodopsin by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations. We have employed both multireference (MRCISD+Q, MR-SORCI+Q, and MR-DDCI2+Q) and single reference (TD-B3LYP and RI-CC2) QM methods. The calculated ground-state and vertical excitation energies show that UV-sensitive pigments have deprotonated SB nitrogen, while violet-sensitive pigments have protonated SB nitrogen, in agreement with some indirect experimental evidence. A significant blue shift of the absorption maxima of violet-sensitive pigments relative to rhodopsins arises from the increase in bond length alternation of the polyene chain of 11-cis-retinal induced by polarizing fields of these pigments. The main counterion is Glu113 in both violet-sensitive vertebrate pigments and bovine rhodopsin. Neither Glu113 nor the remaining pigment has a significant influence on the first excitation energy of 11-cis-retinal in the UV-sensitive pigments that have deprotonated SB nitrogen. There is no charge transfer between the SB and β-ionone terminals of 11-cis-retinal in the ground and first excited states. PMID:19630373

  5. The first hyperpolarizability of p-nitroaniline in 1,4-dioxane: a quantum mechanical/molecular mechanics study.

    Science.gov (United States)

    Jensen, Lasse; van Duijnen, Piet Th

    2005-08-15

    In this work we have investigated the first hyperpolarizability of pNA in 1,4-dioxane solution using a quantum mechanics/molecular mechanics (QM/MM) model. The particular model adopted is the recently developed discrete solvent reaction field (DRF) model. The DRF model is a polarizable QM/MM model in which the QM part is treated using time-dependent density-functional theory and local-field effects are incorporated. This allows for direct computation of molecular effective properties which can be compared with experimental results. The solvation shift for the first hyperpolarizability is calculated to be 30% which is in good agreement with the experimental results. However, the calculated values, both in the gas phase and in solution, are by a factor of 2 larger than the experimental ones. This is in contrast to the calculation of the first hyperpolarizability for several small molecules in the gas phase where fair agreement is found with experimental. The inclusion of local-field effects in the calculations was found to be crucial and neglecting them led to results which are significantly larger. To test the DRF model the refractive index of liquid 1,4-dioxane was also calculated and found to be in good agreement with experiment.

  6. Quantum mechanics for two-timers

    Indian Academy of Sciences (India)

    P Mitra

    2001-02-01

    Extensions of standard quantum mechanics with joint probability distributions for position coordinates and momenta have been proposed in the literature. Time is assumed to be onedimensional in these studies. In view of recent interest in two-dimensional time, the construction is extended to this situation and found to satisfy the necessary consistency conditions.

  7. The geometric semantics of algebraic quantum mechanics.

    Science.gov (United States)

    Cruz Morales, John Alexander; Zilber, Boris

    2015-08-06

    In this paper, we will present an ongoing project that aims to use model theory as a suitable mathematical setting for studying the formalism of quantum mechanics. We argue that this approach provides a geometric semantics for such a formalism by means of establishing a (non-commutative) duality between certain algebraic and geometric objects.

  8. Trace anomalies from quantum mechanics

    CERN Document Server

    Bastianelli, F; Bastianelli, Fiorenzo; Nieuwenhuizen, Peter van

    1993-01-01

    The 1-loop anomalies of a d-dimensional quantum field theory can be computed by evaluating the trace of the regulated path integral jacobian matrix, as shown by Fujikawa. In 1983, Alvarez-Gaum\\'e and Witten observed that one can simplify this evaluation by replacing the operators which appear in the regulator and in the jacobian by quantum mechanical operators with the same (anti)commutation relations. By rewriting this quantum mechanical trace as a path integral with periodic boundary conditions for a one-dimensional supersymmetric nonlinear sigma model, they obtained the chiral anomalies for spin 1/2 and 3/2 fields and selfdual antisymmetric tensors in d dimensions. In this article, we treat the case of trace anomalies for spin 0, 1/2 and 1 fields in a gravitational and Yang-Mills background. We do not introduce a supersymmetric sigma model, but keep the original Dirac matrices $\\g^\\m$ and internal symmetry generators $T^a$ in the path integral. As a result, we get a matrix-valued action. Gauge covariance o...

  9. Methodology of Parameterization of Molecular Mechanics Force Field From Quantum Chemistry Calculations using Genetic Algorithm: A case study of methanol

    CERN Document Server

    Li, Ying; Chan, Maria K Y; Sankaranarayanan, Subramanian; Rouxb, Benoît

    2016-01-01

    In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for computational research in chemistry, biochemistry, and condensed-phase physics. Our study showed that the feasibility to predict experimental condensed phase properties (i.e., density and heat of vaporization) of methanol through problem specific force field from only quantum chemistry information. To acquire the satisfying parameter sets of the force field, the genetic algorithm (GA) is the main optimization method. For electrostatic potential energy, we optimized both the electrostatic parameters of methanol using the GA method, which leads to low deviations of between the quantum mechanics (QM) calculations and the GA optimized parameters. We optimized the van der Waals (vdW) parameters both using GA and guided GA methods by calibrating interaction energy of various met...

  10. The Linguistic Interpretation of Quantum Mechanics

    CERN Document Server

    Ishikawa, Shiro

    2012-01-01

    About twenty years ago, we proposed the mathematical formulation of Heisenberg's uncertainty principle, and further, we concluded that Heisenberg's uncertainty principle and EPR-paradox are not contradictory. This is true, however we now think that we should have argued about it under a certain firm interpretation of quantum mechanics. Recently we proposed the linguistic quantum interpretation (called quantum and classical measurement theory), which was characterized as a kind of metaphysical and linguistic turn of the Copenhagen interpretation. This turn from physics to language does not only extend quantum theory to classical systems but also yield the quantum mechanical world view (i.e., the philosophy of quantum mechanics, in other words, quantum philosophy). In fact, we can consider that traditional philosophies have progressed toward quantum philosophy. In this paper, we first review the linguistic quantum interpretation, and further, clarify the relation between EPR-paradox and Heisenberg's uncertainty...

  11. Negative entropy and information in quantum mechanics

    OpenAIRE

    Cerf, N. J.; Adami, C.

    1995-01-01

    A framework for a quantum mechanical information theory is introduced that is based entirely on density operators, and gives rise to a unified description of classical correlation and quantum entanglement. Unlike in classical (Shannon) information theory, quantum (von Neumann) conditional entropies can be negative when considering quantum entangled systems, a fact related to quantum non-separability. The possibility that negative (virtual) information can be carried by entangled particles sug...

  12. Teaching Quantum Mechanics on an Introductory Level.

    Science.gov (United States)

    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)

  13. Teaching Quantum Mechanics on an Introductory Level.

    Science.gov (United States)

    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)

  14. The quantum mechanics of materials

    Science.gov (United States)

    Cohen, M. L.; Heine, V.; Phillips, J. C.

    1982-06-01

    The prediction of the properties of materials from fundamental principles, i.e., quantum mechanics, by the use of pseudopotential theory is discussed. Following a review of previous difficulties encountered in the application of quantum theory to complex aggregates of matter, and the failures of early theories to resolve differences corresponding to important phase transitions in solids, the idea first proposed by Herring concerning the energy cancellation of valence electrons and the possibility of neglecting core electron effects is examined as the basis of pseudopotential theory. The application of the electron pseudopotential, representing the scattering strength of one atomic core with respect to a single Fourier component of one valence-electron wave, to the calculation of the scattering of an electron wave in crystalline solids is examined, and the derivation of structural properties from the pseudopotentials is discussed. Recent advances in pseudopotential theory explaining the properties of surface and interface structures, and the total energy of semiconducting materials are indicated.

  15. Hidden scale in quantum mechanics

    CERN Document Server

    Giri, Pulak Ranjan

    2007-01-01

    We show that the intriguing localization of a free particle wave-packet is possible due to a hidden scale present in the system. Self-adjoint extensions (SAE) is responsible for introducing this scale in quantum mechanical models through the nontrivial boundary conditions. We discuss a couple of classically scale invariant free particle systems to illustrate the issue. In this context it has been shown that a free quantum particle moving on a full line may have localized wave-packet around the origin. As a generalization, it has also been shown that particles moving on a portion of a plane or on a portion of a three dimensional space can have unusual localized wave-packet.

  16. Quantum mechanics: Myths and facts

    CERN Document Server

    Nikolic, H

    2006-01-01

    A common understanding of quantum mechanics (QM) among students and practical users is often plagued by a number of "myths", that is, widely accepted claims on which there is not really a general consensus among experts in foundations of QM. These myths include wave-particle duality, time-energy uncertainty relation, fundamental randomness, the absence of measurement-independent reality, locality of QM, nonlocality of QM, the existence of well-defined relativistic QM, the claims that quantum field theory (QFT) solves the problems of relativistic QM or that QFT is a theory of particles, as well as myths on black-hole entropy. The fact is that the existence of various theoretical and interpretational ambiguities underlying these myths does not yet allow us to accept them as proven facts. I review the main arguments and counterarguments lying behind these myths and conclude that QM is still a not-yet-completely-understood theory open to further fundamental research.

  17. Matrix Quantum Mechanics from Qubits

    CERN Document Server

    Hartnoll, Sean A; Mazenc, Edward A

    2016-01-01

    We introduce a transverse field Ising model with order N^2 spins interacting via a nonlocal quartic interaction. The model has an O(N,Z), hyperoctahedral, symmetry. We show that the large N partition function admits a saddle point in which the symmetry is enhanced to O(N). We further demonstrate that this `matrix saddle' correctly computes large N observables at weak and strong coupling. The matrix saddle undergoes a continuous quantum phase transition at intermediate couplings. At the transition the matrix eigenvalue distribution becomes disconnected. The critical excitations are described by large N matrix quantum mechanics. At the critical point, the low energy excitations are waves propagating in an emergent 1+1 dimensional spacetime.

  18. Quantum Mechanics: Myths and Facts

    Science.gov (United States)

    Nikolić, Hrvoje

    2007-11-01

    A common understanding of quantum mechanics (QM) among students and practical users is often plagued by a number of “myths”, that is, widely accepted claims on which there is not really a general consensus among experts in foundations of QM. These myths include wave-particle duality, time-energy uncertainty relation, fundamental randomness, the absence of measurement-independent reality, locality of QM, nonlocality of QM, the existence of well-defined relativistic QM, the claims that quantum field theory (QFT) solves the problems of relativistic QM or that QFT is a theory of particles, as well as myths on black-hole entropy. The fact is that the existence of various theoretical and interpretational ambiguities underlying these myths does not yet allow us to accept them as proven facts. I review the main arguments and counterarguments lying behind these myths and conclude that QM is still a not-yet-completely-understood theory open to further fundamental research.

  19. Deformation of noncommutative quantum mechanics

    Science.gov (United States)

    Jiang, Jian-Jian; Chowdhury, S. Hasibul Hassan

    2016-09-01

    In this paper, the Lie group GNC α , β , γ , of which the kinematical symmetry group GNC of noncommutative quantum mechanics (NCQM) is a special case due to fixed nonzero α, β, and γ, is three-parameter deformation quantized using the method suggested by Ballesteros and Musso [J. Phys. A: Math. Theor. 46, 195203 (2013)]. A certain family of QUE algebras, corresponding to GNC α , β , γ with two of the deformation parameters approaching zero, is found to be in agreement with the existing results of the literature on quantum Heisenberg group. Finally, we dualize the underlying QUE algebra to obtain an expression for the underlying star-product between smooth functions on GNC α , β , γ .

  20. Quantum Mechanical Effects in Gravitational Collapse

    CERN Document Server

    Greenwood, Eric

    2010-01-01

    In this thesis we investigate quantum mechanical effects to various aspects of gravitational collapse. These quantum mechanical effects are implemented in the context of the Functional Schr\\"odinger formalism. The Functional Schr\\"odinger formalism allows us to investigate the time-dependent evolutions of the quantum mechanical effects, which is beyond the scope of the usual methods used to investigate the quantum mechanical corrections of gravitational collapse. Utilizing the time-dependent nature of the Functional Schr\\"odinger formalism, we study the quantization of a spherically symmetric domain wall from the view point of an asymptotic and infalling observer, in the absence of radiation. To build a more realistic picture, we then study the time-dependent nature of the induced radiation during the collapse using a semi-classical approach. Using the domain wall and the induced radiation, we then study the time-dependent evolution of the entropy of the domain wall. Finally we make some remarks about the pos...

  1. Structure-function studies of DNA damage using AB INITIO quantum mechanics and molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.; Miaskiewicz, K. [Pacific Northwest Lab., Richland, WA (United States); Osman, R. [Mount Sinai School of Medicine, New York, NY (United States). Dept. of Physiology and Biophysics

    1993-12-01

    Studies of ring-saturated pyrimidine base lesions are used to illustrate an integrated modeling approach that combines quantum-chemical calculations with molecular dynamics simulation. Electronic-structure calculations on the lesions in Isolation reveal strong conformational preferences due to interactions between equatorial substituents to the pyrimidine ring. Large distortions of DNA should result when these interactions force the methyl group of thymine to assume an axial orientation, as is the case for thymine glycol but not for dihydrothymine. Molecular dynamics simulations of the dodecamer d(CGCGAATTCGCG){sub 2} with and without a ring-saturated thymine lesion at position T7 support this conclusion. Implications of these studies for recognition of thymine lesions by endonuclease III are also discussed.

  2. Quantum Jacobi fields in Hamiltonian mechanics

    CERN Document Server

    Giachetta, G; Sardanashvily, G

    2000-01-01

    Jacobi fields of classical solutions of a Hamiltonian mechanical system are quantized in the framework of vertical-extended Hamiltonian formalism. Quantum Jacobi fields characterize quantum transitions between classical solutions.

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

    Science.gov (United States)

    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 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

  4. Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical.

    Science.gov (United States)

    Zhang, Hong; Smith, Sean C; Nanbu, Shinkoh; Nakamura, Hiroki

    2009-04-08

    In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C(19)H(12)BF(6)) as a model for partially fluorinated and boron-doped nanotubes or fullerenes. Complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and one-dimensional R-matrix propagation is utilized to investigate the transmission/reflection dynamics of atomic hydrogen, through the central six-member ring of the fluorinated boron-substituted coronene radical. The quantum scattering includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. Within the sudden approximation, both centre and off-centre approach trajectories have been investigated. Implications for atomic hydrogen encapsulation by carbon nanotube and fullerene are discussed.

  5. Entropy, Topological Theories and Emergent Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    D. Cabrera

    2017-02-01

    Full Text Available The classical thermostatics of equilibrium processes is shown to possess a quantum mechanical dual theory with a finite dimensional Hilbert space of quantum states. Specifically, the kernel of a certain Hamiltonian operator becomes the Hilbert space of quasistatic quantum mechanics. The relation of thermostatics to topological field theory is also discussed in the context of the approach of the emergence of quantum theory, where the concept of entropy plays a key role.

  6. Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides

    Science.gov (United States)

    Arshad, Muhammad; Jadoon, Mehwish; Iqbal, Zafar; Fatima, Mehwish; Ali, Muhammad; Ayub, Khurshid; Qureshi, Ashfaq Mahmood; Ashraf, Muhammad; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Waseem, Amir; Mahmood, Tariq

    2017-04-01

    Two new isatin derivatives (E)-N‧-(1-allyl-2-oxoindolin-3-ylidene)-4-methylbenzenesulfono-hydrazide (5) and (E)-N‧-(1-allyl-2-oxoindolin-3-ylidene)-4-chlorobenzenesulfono-hydrazide (6) were synthesized in good yields by adopting two component synthetic methodology. The structure elucidation was accomplished with the help of UV-vis., FT-IR and NMR (1H and 13C) spectroscopic techniques. Suitable crystals were grown by slow evaporation method and structures were confirmed unequivocally with the help of single crystal X-ray diffraction analysis. Both isatin derivatives 5 and 6 exist in triclinic crystal packing having space group P-1. Crystal structures of both compounds showed that the geometries are stabilized by several intermolecular hydrogen bonds. Quantum mechanical calculations performed at density functional theory (DFT) level confirmed the experimental spectroscopic (UV-vis., FT-IR and 1H NMR) as well as X-ray diffraction results. Kinetic stability, reactivity, electrophilicity and nucleophilic behavior of both the derivatives was elaborated using frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) analyses. Enzyme inhibition potential of both compounds was tested in vitro against Bacillus pasteurii urease and both compounds retarded the enzymatic activity with IC50 values of 39.46 ± 0.12 μM and 148.35 ± 0.16 μM respectively.

  7. Correspondence Truth and Quantum Mechanics

    CERN Document Server

    Karakostas, Vassilios

    2015-01-01

    The logic of a physical theory reflects the structure of the propositions referring to the behaviour of a physical system in the domain of the relevant theory. It is argued in relation to classical mechanics that the propositional structure of the theory allows truth-value assignment in conformity with the traditional conception of a correspondence theory of truth. Every proposition in classical mechanics is assigned a definite truth value, either 'true' or 'false', describing what is actually the case at a certain moment of time. Truth-value assignment in quantum mechanics, however, differs; it is known, by means of a variety of 'no go' theorems, that it is not possible to assign definite truth values to all propositions pertaining to a quantum system without generating a Kochen-Specker contradiction. In this respect, the Bub-Clifton 'uniqueness theorem' is utilized for arguing that truth-value definiteness is consistently restored with respect to a determinate sublattice of propositions defined by the state...

  8. Transfer of Learning in Quantum Mechanics

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    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.

  9. Supersymmetric Quantum Mechanics and Topology

    Directory of Open Access Journals (Sweden)

    Muhammad Abdul Wasay

    2016-01-01

    Full Text Available Supersymmetric quantum mechanical models are computed by the path integral approach. In the β→0 limit, the integrals localize to the zero modes. This allows us to perform the index computations exactly because of supersymmetric localization, and we will show how the geometry of target space enters the physics of sigma models resulting in the relationship between the supersymmetric model and the geometry of the target space in the form of topological invariants. Explicit computation details are given for the Euler characteristics of the target manifold and the index of Dirac operator for the model on a spin manifold.

  10. Quantum mechanics for applied physics and engineering

    CERN Document Server

    Fromhold, Albert T

    2011-01-01

    This excellent text, directed to upper-level undergraduates and graduate students in engineering and applied physics, introduces the fundamentals of quantum mechanics, emphasizing those aspects of quantum mechanics and quantum statistics essential to an understanding of solid-state theory. A heavy background in mathematics and physics is not required beyond basic courses in calculus, differential equations, and calculus-based elementary physics.The first three chapters introduce quantum mechanics (using the Schrödinger equations), quantum statistics, and the free-electron theory of metals. Ch

  11. A Quantum Space Behind Simple Quantum Mechanics

    CERN Document Server

    Chew, Chuan Sheng; Payne, Jason

    2016-01-01

    In physics, we are supposed to learn from experiments what constitutes a good/correct theoretical/mathematical model of any physical concept, the physical space should not be an exception. The best picture of the physical space, in Newtonian physics, is given by the configuration space of a free particle. The space, as well as the phase space, can be constructed as a representation space of the relativity symmetry. Starting with the corresponding quantum symmetry, we illustrate the construction of a quantum space along the lines of the quantum phase space and demonstrate the retrieval of the classical picture as an approximation through the contraction of the (relativity) symmetry and the representations of it. The result suggests a picture of the physical space beyond that of a finite dimensional manifold.

  12. Quantum Chemical Study on a New Mechanism of One-carbon Unit Transfer Reaction:The Water-assisted Mechanism

    Institute of Scientific and Technical Information of China (English)

    QIAO,Qing-An(乔青安); CAI,Zheng-Ting(蔡政亭); FENG,Da-Cheng(冯大诚)

    2004-01-01

    It is a theoretical study on the water-assisted mechanism of one-carbon unit transfer reaction, in which the energy barrier for each transition state lowered by about 80-100 kJ/mol when compared with the one in no-water-involved mechanism. The water-assisted path 4 is the favorite reaction way. Our results well explained the presumption from experiments.

  13. The emerging quantum the physics behind quantum mechanics

    CERN Document Server

    Pena, Luis de la; Valdes-Hernandez, Andrea

    2014-01-01

    This monograph presents the latest findings from a long-term research project intended to identify the physics behind Quantum Mechanics. A fundamental theory for quantum mechanics is constructed from first physical principles, revealing quantization as an emergent phenomenon arising from a deeper stochastic process. As such, it offers the vibrant community working on the foundations of quantum mechanics an alternative contribution open to discussion. The book starts with a critical summary of the main conceptual problems that still beset quantum mechanics.  The basic consideration is then introduced that any material system is an open system in permanent contact with the random zero-point radiation field, with which it may reach a state of equilibrium. Working from this basis, a comprehensive and self-consistent theoretical framework is then developed. The pillars of the quantum-mechanical formalism are derived, as well as the radiative corrections of nonrelativistic QED, while revealing the underlying physi...

  14. Quantum mechanics in complex systems

    Science.gov (United States)

    Hoehn, Ross Douglas

    This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantum mechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantum mechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown

  15. Quantum Mechanics Studies of Fuel Cell Catalysts and Proton Conducting Ceramics with Validation by Experiment

    Science.gov (United States)

    Tsai, Ho-Cheng

    We carried out quantum mechanics (QM) studies aimed at improving the performance of hydrogen fuel cells. In part I, The challenge was to find a replacement for the Pt cathode that would lead to improved performance for the Oxygen Reduction Reaction (ORR) while remaining stable under operational conditions and decreasing cost. Our design strategy was to find an alloy with composition Pt3M that would lead to surface segregation such that the top layer would be pure Pt, with the second and subsequent layers richer in M. Under operating conditions we expect the surface to have significant O and/or OH chemisorbed on the surface; we searched for M that would remain segregated under these conditions. Using QM we examined surface segregation for 28 Pt3M alloys, where M is a transition metal. We found that only Pt3Os and Pt3Ir showed significant surface segregation when O and OH are chemisorbed on the catalyst surfaces. This result indicates that Pt3Os and Pt 3Ir favor formation of a Pt-skin surface layer structure that would resist the acidic electrolyte corrosion during fuel cell operation environments. We chose to focus on Os because the phase diagram for Pt-Ir indicated that Pt-Ir could not form a homogeneous alloy at lower temperature. To determine the performance for ORR, we used QM to examine intermediates, reaction pathways, and reaction barriers involved in the processes for which protons from the anode reactions react with O2 to form H2O. These QM calculations used our Poisson-Boltzmann implicit solvation model include the effects of the solvent (water with dielectric constant 78 with pH 7 at 298K). We also carried out similar QM studies followed by experimental validation for the Os/Pt core-shell catalyst fabricated by the underpotential deposition (UPD) method. The QM results indicated that the RDS for ORR is a compromise between the OOH formation step (0.37 eV for Pt, 0.23 eV for Pt2ML/Os core-shell) and H2O formation steps (0.32 eV for Pt, 0.22 eV for Pt2ML

  16. Potentiality, Actuality, and Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Boris Koznjak

    2007-12-01

    Full Text Available In this paper a possible interpretative value of Aristotle’s fundamental ontological doctrine of potentiality (δύναµις and actuality (ἐνέργεια is considered in the context of operationally undoubtedly the most successful but interpretatively still controversial theory of modern physics – quantum mechanics – especially regarding understanding the nature of the world, the phenomena of which it describes and predicts so successfully. In particular, beings of the atomic world are interpreted as real potential beings (δυνάµει ὄντα actualized by the measurement process in appropriate experimental arrangement, and the problem of actual beings (ἐνεργείᾳ ὄντα of the atomic world (better known as the measurement problem in quantum mechanics is considered in the context of Aristotle’s threefold requirement for the priority of actuality over potentiality – in time (χρόνος, definition or knowledge (λόγος, and substantiality (οὐσία.

  17. Quantum Mechanics in the Light of Quantum Cosmology

    Science.gov (United States)

    Gell-Mann, Murray; Hartle, James B.

    We sketch a quantum-mechanical framework for the universe as a whole. Within that framework we propose a program for describing the ultimate origin in quantum cosmology of the "quasiclassical domain" of familiar experience and for characterizing the process of measurement. Predictions in quantum mechanics are made from probabilities for sets of alternative histories. Probabilities (approximately obeying the rules of probability theory) can be assigned only to sets of histories that approximately decohere. Decoherence is defined and the mechanism of decoherence is reviewed. Decoherence requires a sufficiently coarse-grained description of alternative histories of the universe. A quasiclassical domain consists of a branching set of alternative decohering histories, described by a coarse graining that is, in an appropriate sense, maximally refined consistent with decoherence, with individual branches that exhibit a high level of classical correlation in time. We pose the problem of making these notions precise and quantitative. A quasiclassical domain is emergent in the universe as a consequence of the initial condition and the action function of the elementary particles. It is an important question whether all the quasiclassical domains are roughly equivalent or whether there are various essentially inequivalent ones. A measurement is a correlation with variables in a quasiclassical domain. An "observer" (or information gathering and utilizing system) is a complex adaptive system that has evolved to exploit the relative predictability of a quasiclassical domain, or rather a set of such domains among which it cannot discriminate because of its own very coarse graining. We suggest that resolution of many of the problems of interpretation presented by quantum mechanics is to be accomplished, not by further scrutiny of the subject as it applies to reproducible laboratory situations, but rather by an examination of alternative histories of the universe, stemming from its

  18. Bridging classical and quantum mechanics

    Science.gov (United States)

    Haddad, D.; Seifert, F.; Chao, L. S.; Li, S.; Newell, D. B.; Pratt, J. R.; Williams, C.; Schlamminger, S.

    2016-10-01

    Using a watt balance and a frequency comb, a mass-energy equivalence is derived. The watt balance compares mechanical power measured in terms of the meter, the second, and the kilogram to electrical power measured in terms of the volt and the ohm. A direct link between mechanical action and the Planck constant is established by the practical realization of the electrical units derived from the Josephson and the quantum Hall effects. By using frequency combs to measure velocities and acceleration of gravity, the unit of mass can be realized from a set of three defining constants: the Planck constant h, the speed of light c, and the hyperfine splitting frequency of 133Cs.

  19. A Quantum Mechanical Approach to Nuclear Rotations

    Science.gov (United States)

    Zettili, Nouredine

    2014-09-01

    We deal with the study of collective motion within the context of a quantum mechanical method - the nuclear Born-Oppenheirmer (NBO) method. We focus in particular on a quantum mechanical approach to nuclear rotations. As an illustration, we utilize the NBO method to study non-spherical, permanently deformed nuclei; in particular, we study nuclei that are axially-symmetric and even, but with non-closed shells. We also focus on a quantum mechanical derivation of formal expressions for the energy and for the moment of inertia. Using trial functions in which the intrinsic structure is described by a mean-field approximation, we then show that the NBO formalism yields the Thouless-Valantin formula for the moment of inertia and that this moment of inertia increases with angular momentum, in agreement with experimental data. We show that the NBO formalism is well equipped to describe low-lying as well as high lying rotational states. Additionally, we establish a connection between the NBO method and the self-consistent Cranking (SCC) model. We deal with the study of collective motion within the context of a quantum mechanical method - the nuclear Born-Oppenheirmer (NBO) method. We focus in particular on a quantum mechanical approach to nuclear rotations. As an illustration, we utilize the NBO method to study non-spherical, permanently deformed nuclei; in particular, we study nuclei that are axially-symmetric and even, but with non-closed shells. We also focus on a quantum mechanical derivation of formal expressions for the energy and for the moment of inertia. Using trial functions in which the intrinsic structure is described by a mean-field approximation, we then show that the NBO formalism yields the Thouless-Valantin formula for the moment of inertia and that this moment of inertia increases with angular momentum, in agreement with experimental data. We show that the NBO formalism is well equipped to describe low-lying as well as high lying rotational states

  20. Emergent quantum mechanics and emergent symmetries

    NARCIS (Netherlands)

    Hooft, G. 't

    2007-01-01

    Quantum mechanics is ‘emergent’ if a statistical treatment of large scale phenomena in a locally deterministic theory requires the use of quantum operators. These quantum operators may allow for symmetry transformations that are not present in the underlying deterministic system. Such

  1. A Process Model of Quantum Mechanics

    OpenAIRE

    Sulis, William

    2014-01-01

    A process model of quantum mechanics utilizes a combinatorial game to generate a discrete and finite causal space upon which can be defined a self-consistent quantum mechanics. An emergent space-time M and continuous wave function arise through a non-uniform interpolation process. Standard non-relativistic quantum mechanics emerges under the limit of infinite information (the causal space grows to infinity) and infinitesimal scale (the separation between points goes to zero). The model has th...

  2. The Picture Book of Quantum Mechanics

    CERN Document Server

    Brandt, Siegmund

    2012-01-01

    The aim of this book is to explain the basic concepts and phenomena of quantum mechanics by means of visualization. Computer-generated illustrations in color are used extensively throughout the text, helping to establish the relation between quantum mechanics—wave functions, interference, atomic structure, and so forth—and classical physics—point mechanics, statistical mechanics, and wave optics. Even more important, by studying the pictures in parallel with the text, readers develop an intuition for such notoriously abstract phenomena as • the tunnel effect • excitation and decay of metastable states • wave-packet motion within a well • systems of distinguishable and indistinguishable particles • free wave packets and scattering in 3 dimensions • angular-momentum decomposition • stationary bound states in various 3-dimensional potentials • hybrid states • Kepler motion of wave packets in the Coulomb field • spin and magnetic resonance Illustrations from experiments in a variety of f...

  3. Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.

    Science.gov (United States)

    Liu, Peng; Wang, Qiong; Niu, Meixing; Wang, Dunyou

    2017-08-10

    Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.

  4. Spinning Particles in Quantum Mechanics and Quantum Field Theory

    CERN Document Server

    Corradini, Olindo

    2015-01-01

    The first part of the lectures, given by O. Corradini, covers introductory material on quantum-mechanical Feynman path integrals, which are here derived and applied to several particle models. We start considering the nonrelativistic bosonic particle, for which we compute the exact path integrals for the case of the free particle and for the harmonic oscillator, and then describe perturbation theory for an arbitrary potential. We then move to relativistic particles, both bosonic and fermionic (spinning) particles. We first investigate them from the classical view-point, studying the symmetries of their actions, then consider their canonical quantization and path integrals, and underline the role these models have in the study of space-time quantum field theories (QFT), by introducing the "worldline" path integral representation of propagators and effective actions. We also describe a special class of spinning particles that constitute a first-quantized approach to higher-spin fields. Since the fifties the qua...

  5. Quantum Mechanics: Fundamentals; Advanced Quantum Mechanics; Mathematical Concepts of Quantum Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Whitaker, A [Department of Physics, Queen' s University, Belfast (United Kingdom)

    2004-02-27

    This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried's well-known book published by Benjamin in 1966. This was written as a text for a graduate quantum mechanics course, and has become one of the most used and respected accounts of quantum theory, at a level mathematically respectable but not rigorous. Topics absent from the first edition but included in the second include the Feynman path integral, seen in 1966 as an imaginative but not very useful formulation of quantum theory. Feynman methods were given only a cursory mention by Gottfried. Other new topics include semiclassical quantum mechanics, motion in a magnetic field, the S matrix and inelastic collisions, radiation and scattering of light, identical particle systems and the Dirac equation. A topic that was all but totally neglected in 1966, but which has flourished increasingly since, is that of the foundations of quantum theory. To commence with general discussion of the new book, the authors recognise that the graduate student of today almost certainly has substantial experience of wave mechanics, and is probably familiar with the Dirac formalism. The new edition has been almost entirely rewritten; even at the level of basic text, it is difficult to trace sentences or paragraphs that have moved unscathed from one edition to the next. As well as the new topics, many of the old ones are discussed in much greater depth, and the general organisation is entirely different. As compared with the steady rise in level of the 1966 edition, the level of this book is fairly consistent throughout, and from the perspective of a beginning graduate student, I would estimate, a little tough. To sum up, Gottfried and Yan's book contains a vast amount of knowledge and understanding

  6. Bohmian mechanics and the quantum revolution

    CERN Document Server

    Goldstein, S

    1995-01-01

    This is a review-essay on ``Speakable and Unspeakable in Quantum Mechanics'' by John Bell and ``The Undivided Universe: An Ontological Interpretation of Quantum Mechanics'' by David Bohm and Basil Hiley. The views of these authors concerning the character of quantum theory and quantum reality---and, in particular, their approaches to the issues of nonlocality, the possibility of hidden variables, and the nature of and desiderata for a satisfactory scientific explanation of quantum phenomena---are contrasted, with each other and with the orthodox approach to these issues.

  7. Quantum mechanics and computation; Quanta y Computacion

    Energy Technology Data Exchange (ETDEWEB)

    Cirac Sasturain, J. I.

    2000-07-01

    We review how some of the basic principles of Quantum Mechanics can be used in the field of computation. In particular, we explain why a quantum computer can perform certain tasks in a much more efficient way than the computers we have available nowadays. We give the requirements for a quantum system to be able to implement a quantum computer and illustrate these requirements in some particular physical situations. (Author) 16 refs.

  8. Bohmian mechanics and quantum field theory.

    Science.gov (United States)

    Dürr, Detlef; Goldstein, Sheldon; Tumulka, Roderich; Zanghì, Nino

    2004-08-27

    We discuss a recently proposed extension of Bohmian mechanics to quantum field theory. For more or less any regularized quantum field theory there is a corresponding theory of particle motion, which, in particular, ascribes trajectories to the electrons or whatever sort of particles the quantum field theory is about. Corresponding to the nonconservation of the particle number operator in the quantum field theory, the theory describes explicit creation and annihilation events: the world lines for the particles can begin and end.

  9. A Bit of Quantum Mechanics

    Science.gov (United States)

    Oss, Stefano; Rosi, Tommaso

    2015-04-01

    We have developed an app for iOS-based smart-phones/tablets that allows a 3-D, complex phase-based colorful visualization of hydrogen atom wave functions. Several important features of the quantum behavior of atomic orbitals can easily be made evident, thus making this app a useful companion in introductory modern physics classes. There are many reasons why quantum mechanical systems and phenomena are difficult both to teach and deeply understand. They are described by equations that are generally hard to visualize, and they often oppose the so-called "common sense" based on the human perception of the world, which is built on mental images such as locality and causality. Moreover students cannot have direct experience of those systems and solutions, and generally do not even have the possibility to refer to pictures, videos, or experiments to fill this gap. Teachers often encounter quite serious troubles in finding out a sensible way to speak about the wonders of quantum physics at the high school level, where complex formalisms are not accessible at all. One should however consider that this is quite a common issue in physics and, more generally, in science education. There are plenty of natural phenomena whose models (not only at microscopic and atomic levels) are of difficult, if not impossible, visualization. Just think of certain kinds of waves, fields of forces, velocities, energy, angular momentum, and so on. One should also notice that physical reality is not the same as the images we make of it. Pictures (formal, abstract ones, as well as artists' views) are a convenient bridge between these two aspects.

  10. Towards a Constructive Foundation of Quantum Mechanics

    Science.gov (United States)

    Smilga, Walter

    2016-11-01

    I describe a constructive foundation for quantum mechanics, based on the discreteness of the degrees of freedom of quantum objects and on the Principle of Relativity. Taking Einstein's historical construction of Special Relativity as a model, the construction is carried out in close contact with a simple quantum mechanical Gedanken experiment. This leads to the standard axioms of quantum mechanics. The quantum mechanical description is identified as a mathematical tool that allows describing objects, whose degree of freedom in space-time has a discrete spectrum, relative to classical observers in space-time. This description is covariant with respect to (continuous) coordinate transformations and meets the requirement that the spectrum is the same in every inertial system. The construction gives detailed answers to controversial questions, such as the measurement problem, the informational content of the wave function, and the completeness of quantum mechanics.

  11. Towards a Constructive Foundation of Quantum Mechanics

    Science.gov (United States)

    Smilga, Walter

    2017-01-01

    I describe a constructive foundation for quantum mechanics, based on the discreteness of the degrees of freedom of quantum objects and on the Principle of Relativity. Taking Einstein's historical construction of Special Relativity as a model, the construction is carried out in close contact with a simple quantum mechanical Gedanken experiment. This leads to the standard axioms of quantum mechanics. The quantum mechanical description is identified as a mathematical tool that allows describing objects, whose degree of freedom in space-time has a discrete spectrum, relative to classical observers in space-time. This description is covariant with respect to (continuous) coordinate transformations and meets the requirement that the spectrum is the same in every inertial system. The construction gives detailed answers to controversial questions, such as the measurement problem, the informational content of the wave function, and the completeness of quantum mechanics.

  12. Quantum Mechanics As A Limiting Case of Classical Mechanics

    OpenAIRE

    Ghose, Partha

    2000-01-01

    In spite of its popularity, it has not been possible to vindicate the conventional wisdom that classical mechanics is a limiting case of quantum mechanics. The purpose of the present paper is to offer an alternative point of view in which quantum mechanics emerges as a limiting case of classical mechanics in which the classical system is decoupled from its environment.

  13. Quantum mechanics without potential function

    Energy Technology Data Exchange (ETDEWEB)

    Alhaidari, A. D., E-mail: haidari@sctp.org.sa [Saudi Center for Theoretical Physics, P.O. Box 32741, Jeddah 21438 (Saudi Arabia); Ismail, M. E. H. [Department of Mathematics, University of Central Florida, Orlando, Florida 32816 (United States)

    2015-07-15

    In the standard formulation of quantum mechanics, one starts by proposing a potential function that models the physical system. The potential is then inserted into the Schrödinger equation, which is solved for the wavefunction, bound states energy spectrum, and/or scattering phase shift. In this work, however, we propose an alternative formulation in which the potential function does not appear. The aim is to obtain a set of analytically realizable systems, which is larger than in the standard formulation and may or may not be associated with any given or previously known potential functions. We start with the wavefunction, which is written as a bounded infinite sum of elements of a complete basis with polynomial coefficients that are orthogonal on an appropriate domain in the energy space. Using the asymptotic properties of these polynomials, we obtain the scattering phase shift, bound states, and resonances. This formulation enables one to handle not only the well-known quantum systems but also previously untreated ones. Illustrative examples are given for two- and three-parameter systems.

  14. Quantum mechanics of Proca fields

    Science.gov (United States)

    Zamani, Farhad; Mostafazadeh, Ali

    2009-05-01

    We construct the most general physically admissible positive-definite inner product on the space of Proca fields. Up to a trivial scaling this defines a five-parameter family of Lorentz invariant inner products that we use to construct a genuine Hilbert space for the quantum mechanics of Proca fields. If we identify the generator of time translations with the Hamiltonian, we obtain a unitary quantum system that describes first-quantized Proca fields and does not involve the conventional restriction to the positive-frequency fields. We provide a rather comprehensive analysis of this system. In particular, we examine the conserved current density responsible for the conservation of the probabilities, explore the global gauge symmetry underlying the conservation of the probabilities, obtain a probability current density, construct position, momentum, helicity, spin, and angular momentum operators, and determine the localized Proca fields. We also compute the generalized parity (P), generalized time-reversal (T), and generalized charge or chirality (C) operators for this system and offer a physical interpretation for its PT-, C-, and CPT-symmetries.

  15. A modern approach to quantum mechanics

    CERN Document Server

    Townsend, John S

    2012-01-01

    Using an innovative approach that students find both accessible and exciting, A Modern Approach to Quantum Mechanics, Second Edition lays out the foundations of quantum mechanics through the physics of intrinsic spin. Written to serve as the primary textbook for an upper-division course in quantum mechanics, Townsend's text gives professors and students a refreshing alternative to the old style of teaching, by allowing the basic physics of spin systems to drive the introduction of concepts such as Dirac notation, operators, eigenstates and eigenvalues, time evolution in quantum mechanics, and entanglement. Chapters 6 through 10 cover the more traditional subjects in wave mechanics-the Schrodinger equation in position space, the harmonic oscillator, orbital angular momentum, and central potentials-but they are motivated by the foundations developed in the earlier chapters. Students using this text will perceive wave mechanics as an important aspect of quantum mechanics, but not necessarily the core of the subj...

  16. On Quantum Mechanics on Noncommutative Quantum Phase Space

    Institute of Scientific and Technical Information of China (English)

    A.E.F. DjemaI; H. Smail

    2004-01-01

    In this work, we develop a general framework in which Noncommutative Quantum Mechanics (NCQM),characterized by a space noncommutativity matrix parameter θ =∈k ijθk and a momentum noncommutativity matrix parameter βij = ∈k ijβk, is shown to be equivalent to Quantum Mechanics (QM) on a suitable transformed Quantum Phase Space (QPS). Imposing some constraints on this particular transformation, we firstly find that the product of the two parameters θ and β possesses a lower bound in direct relation with Heisenberg incertitude relations, and secondly that the two parameters are equivalent but with opposite sign, up to a dimension factor depending on the physical system under study. This means that noncommutativity is represented by a unique parameter which may play the role of a fundamental constant characterizing the whole NCQPS. Within our framework, we treat some physical systems on NCQPS : free particle, harmonic oscillator, system of two-charged particles, Hydrogen atom. Among the obtained results,we discover a new phenomenon which consists of a free particle on NCQPS viewed as equivalent to a harmonic oscillator with Larmor frequency depending on β, representing the same particle in presence ofa magnetic field B = q-1 β. For the other examples, additional correction terms depending onβ appear in the expression of the energy spectrum. Finally, in the two-particle system case, we emphasize the fact that for two opposite charges noncommutativity is effectively feeled with opposite sign.

  17. Quantum mechanics II a second course in quantum theory

    CERN Document Server

    Landau, Rubin H

    2004-01-01

    Here is a readable and intuitive quantum mechanics text that covers scattering theory, relativistic quantum mechanics, and field theory. This expanded and updated Second Edition - with five new chapters - emphasizes the concrete and calculable over the abstract and pure, and helps turn students into researchers without diminishing their sense of wonder at physics and nature.As a one-year graduate-level course, Quantum Mechanics II: A Second Course in Quantum Theory leads from quantum basics to basic field theory, and lays the foundation for research-oriented specialty courses. Used selectively, the material can be tailored to create a one-semester course in advanced topics. In either case, it addresses a broad audience of students in the physical sciences, as well as independent readers - whether advanced undergraduates or practicing scientists

  18. Quantum Mechanics: Bell and Quantum Entropy for the Classroom

    CERN Document Server

    Pluch, Philipp

    2014-01-01

    In this article we are willing to give some first steps to quantum mechanics and a motivation of quantum mechanics and its interpretation for undergraduate students not from physics. After a short historical review in the development we discuss philosophical, physical and mathematical interpretation. We define local realism, locality and hidden variable theory which ends up in the EPR paradox, a place where questions on completeness and reality comes into play. The fundamental result of the last century was maybe Bell's that states that local realism is false if quantum mechanics is true. From this fact we can obtain the so called Bell inequalities. After a didactic example of the fact what these inequalities means we describe the key concept of quantum entanglement motivated here by quantum information theory. Also classical entropy and von Neuman entropy is discussed.

  19. Time Symmetry and Asymmetry in Quantum Mechanics and Quantum Cosmology

    CERN Document Server

    Gell-Mann, Murray; Gell-Mann, Murray; Hartle, James B.

    1993-01-01

    We investigate the origin of the arrow of time in quantum mechanics in the context of quantum cosmology. The ``Copenhagen'' quantum mechanics of measured subsystems incorporates a fundamental arrow of time. Extending discussions of Aharonov, Bergmann and Lebovitz, Griffiths, and others we investigate a generalized quantum mechanics for cosmology that utilizes both an initial and a final density matrix to give a time-neutral formulation without a fundamental arrow of time. Time asymmetries can arise for particular universes from differences between their initial and final conditions. Theories for both would be a goal of quantum cosmology. A special initial condition and a final condition of indifference would be sufficient to explain the observed time asymmetries of the universe. In this essay we ask under what circumstances a completely time symmetric universe, with T-symmetric initial and final condition, could be consistent with the time asymmetries of the limited domain of our experience. We discuss the ap...

  20. Pragmatic Information in Quantum Mechanics

    CERN Document Server

    Roederer, Juan G

    2015-01-01

    An objective definition of pragmatic information and the consideration of recent results about information processing in the human brain can help overcome some traditional difficulties with the interpretation of quantum mechanics. Rather than attempting to define information ab initio, I introduce the concept of interaction between material bodies as a primary concept. Two distinct categories can be identified: 1) Interactions which can always be reduced to a superposition of physical interactions (forces) between elementary constituents; 2) Interactions between complex bodies which cannot be reduced to a superposition of interactions between parts, and in which patterns and forms (in space and/or time) play the determining role. Pragmatic information is then defined as the correspondence between a given pattern and the ensuing pattern-specific change. I will show that pragmatic information is a biological concept that plays no active role in the purely physical domain; it only does so when a living organism ...

  1. Morlet Wavelets in Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    John Ashmead

    2012-11-01

    Full Text Available Wavelets offer significant advantages for the analysis of problems in quantum mechanics. Because wavelets are localized in both time and frequency they avoid certain subtle but potentially fatal conceptual errors that can result from the use of plane wave or δ function decomposition. Morlet wavelets in particular are well-suited for this work: as Gaussians, they have a simple analytic form and they work well with Feynman path integrals. But to take full advantage of Morlet wavelets we need to supply an explicit form for the inverse Morlet transform and a manifestly covariant form for the four-dimensional Morlet wavelet. We construct both here.Quanta 2012; 1: 58–70.

  2. Kindergarten Quantum Mechanics lectures notes

    CERN Document Server

    Coecke, B

    2005-01-01

    These lecture notes survey some joint work with Samson Abramsky as it was presented by me at several conferences in the summer of 2005. It concerns `doing quantum mechanics using only pictures of lines, squares, triangles and diamonds'. This picture calculus can be seen as a very substantial extension of Dirac's notation, and has a purely algebraic counterpart in terms of so-called Strongly Compact Closed Categories (introduced by Abramsky and I in quant-ph/0402130 and [4]) which subsumes my Logic of Entanglement quant-ph/0402014. For a survey on the `what', the `why' and the `hows' I refer to a previous set of lecture notes quant-ph/0506132. In a last section we provide some pointers to the body of technical literature on the subject.

  3. Landau problem in noncommutative quantum mechanics

    Institute of Scientific and Technical Information of China (English)

    Sayipjamal Dulat; LI Kang

    2008-01-01

    The Landau problem in non-commutative quantum mechanics (NCQM) is studied.First by solving the Schr(o)dinger equations on noncommutative (NC) space we obtain the Landau energy levels and the energy correction that is caused by space-space noncommutativity.Then we discuss the noncommutative phase space case,namely,space-space and momentum-momentum non-commutative case,and we get the explicit expression of the Hamfltonian as well as the corresponding eigenfunctions and eigenvalues.

  4. From Scalar Field Theories to Supersymmetric Quantum Mechanics

    CERN Document Server

    Bazeia, D

    2016-01-01

    In this work we report a new result that appears when one investigates the route that starts from a scalar field theory and ends on a supersymmetric quantum mechanics. The subject has been studied before in several distinct ways and here we unveil an interesting novelty, showing that the same scalar field model may describe distinct quantum mechanical problems.

  5. Students' Conceptual Difficulties in Quantum Mechanics: Potential Well Problems

    Science.gov (United States)

    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…

  6. Students' Conceptual Difficulties in Quantum Mechanics: Potential Well Problems

    Science.gov (United States)

    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…

  7. Quantum Tunneling In Deformed Quantum Mechanics with Minimal Length

    CERN Document Server

    Guo, Xiaobo; Tao, Jun; Wang, Peng

    2016-01-01

    In the deformed quantum mechanics with a minimal length, one WKB connection formula through a turning point is derived. We then use it to calculate tunnelling rates through potential barriers under the WKB approximation. Finally, the minimal length effects on two examples of quantum tunneling in nuclear and atomic physics are discussed

  8. Testing non-associative quantum mechanics

    CERN Document Server

    Bojowald, Martin; Buyukcam, Umut

    2015-01-01

    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 non-associative algebras. Their quantum physics has remained obscure. This letter presents the first derivation of potentially testable physical results in non-associative quantum mechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantum mechanics with standard magnetic fields.

  9. Thermodynamic integration from classical to quantum mechanics.

    Science.gov (United States)

    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.

  10. Algebraic-statistical approach to quantum mechanics

    CERN Document Server

    Slavnov, D A

    2001-01-01

    It is proposed the scheme of quantum mechanics, in which a Hilbert space and the linear operators are not primary elements of the theory. Instead of it certain variant of the algebraic approach is considered. The elements of noncommutative algebra (observables) and the nonlinear functionals on this algebra (physical states) are used as the primary constituents. The functionals associate with results of a particular measurement. It is suggested to consider certain ensembles of the physical states as quantum states of the standart quantum mechanics. It is shown that in such scheme the mathematical formalism of the standart quantum mechanics can be reproduced completely.

  11. Role of Arg228 in the phosphorylation of galactokinase: the mechanism of GHMP kinases by quantum mechanics/molecular mechanics studies.

    Science.gov (United States)

    Huang, Meilan; Li, Xiaozhou; Zou, Jian-Wei; Timson, David J

    2013-07-16

    GHMP kinases are a group of structurally related small molecule kinases. They have been found in all kingdoms of life and are mostly responsible for catalyzing the ATP-dependent phosphorylation of intermediary metabolites. Although the GHMP kinases are of clinical, pharmaceutical, and biotechnological importance, the mechanism of GHMP kinases is controversial. A catalytic base mechanism was suggested for mevalonate kinase that has a structural feature of the γ-phosphate of ATP close to an aspartate residue; however, for one GHMP family member, homoserine kinase, where the residue acting as general base is absent, a direct phosphorylation mechanism was suggested. Furthermore, it was proposed by some authors that all the GHMP kinases function by a similar mechanism. This controversy in mechanism has limited our ability to exploit these enzymes as drug targets and in biotechnology. Here the phosphorylation reaction mechanism of the human galactokinase, a member of the GHMP kinase family, was investigated using molecular dynamics simulations and density functional theory-based quantum mechanics/molecular mechanics calculations (B3LYP-D/AMBER99). The reaction coordinates were localized by potential energy scan using an adiabatic mapping method. Our results indicate that a highly conserved Glu174 captures Arg105 in the proximity of the α-phosphate of ATP, forming a H-bond network; therefore, the mobility of ATP in the large oxyanion hole is restricted. Arg228 functions to stabilize the negative charge developed at the β,γ-bridging oxygen of the ATP during bond cleavage. The reaction occurs via a direct phosphorylation mechanism, and the Asp186 in the proximity of ATP does not directly participate in the reaction pathway. Because Arg228 is not conserved among GHMP kinases, reagents which form interactions with Arg228, and therefore can interrupt its function in phosphorylation, may be developed into potential selective inhibitors for galactokinase.

  12. Review of student difficulties in upper-level quantum mechanics

    National Research Council Canada - National Science Library

    Chandralekha Singh; Emily Marshman

    2015-01-01

    ... at the introductory and intermediate levels. In addition, learning quantum mechanics can be especially challenging because the paradigms of classical mechanics and quantum mechanics are very different...

  13. Elucidating reaction mechanisms on quantum computers.

    Science.gov (United States)

    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.

  14. The transactional interpretation of quantum mechanics

    Science.gov (United States)

    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."

  15. Conserved symmetries in noncommutative quantum mechanics

    CERN Document Server

    Kupriyanov, V G

    2014-01-01

    We consider a problem of the consistent deformation of physical system introducing a new features, but preserving its fundamental properties. In particular, we study how to implement the noncommutativity of space-time without violation of the rotational symmetry in quantum mechanics or the Lorentz symmetry in f{i}eld theory. Since the canonical (Moyal) noncommutativity breaks the above symmetries one should work with more general case of coordinate-dependent noncommutative spaces, when the commutator between coordinates is a function of these coordinates. F{i}rst we describe in general lines how to construct the quantum mechanics on coordinate-dependent noncommutative spaces. Then we consider the particular examples: the Hydrogen atom on rotationally invariant noncommutative space and the Dirac equation on covariant noncommutative space-time.

  16. Conserved symmetries in noncommutative quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Kupriyanov, V.G. [CMCC, Universidade Federal do ABC, Santo Andre, SP (Brazil)

    2014-09-11

    We consider a problem of the consistent deformation of physical system introducing a new features, but preserving its fundamental properties. In particular, we study how to implement the noncommutativity of space-time without violation of the rotational symmetry in quantum mechanics or the Lorentz symmetry in field theory. Since the canonical (Moyal) noncommutativity breaks the above symmetries one should work with more general case of coordinate-dependent noncommutative spaces, when the commutator between coordinates is a function of these coordinates. First we describe in general lines how to construct the quantum mechanics on coordinate-dependent noncommutative spaces. Then we consider the particular examples: the Hydrogen atom on rotationally invariant noncommutative space and the Dirac equation on covariant noncommutative space-time. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Critique of Conventional Relativistic Quantum Mechanics.

    Science.gov (United States)

    Fanchi, John R.

    1981-01-01

    Following an historical sketch of the development of relativistic quantum mechanics, a discussion of the still unresolved difficulties of the currently accepted theories is presented. This review is designed to complement and update the discussion of relativistic quantum mechanics presented in many texts used in college physics courses. (Author/SK)

  18. Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism.

    Science.gov (United States)

    Kaya, Yunus; Yilmaz, Veysel T; Buyukgungor, Orhan

    2016-01-21

    In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(nppeieo)(ninap)]. The mechanism of the hydrolysis reaction has been theoretically investigated in detail, using density functional theory (DFT) with the B3LYP method. The vibrational and the electronic spectra of nppeieoH and its Pd(II) complex, the HOMO and LUMO analysis, Mulliken atomic charges and molecular electrostatic potential were also performed. The predicted nonlinear optical properties of both compounds are higher than those of urea.

  19. On the Classical Limit of Quantum Mechanics

    CERN Document Server

    Allori, V; Allori, Valia; Zangh\\`{\\i}, Nino

    2001-01-01

    Contrary to the widespread belief, the problem of the emergence of classical mechanics from quantum mechanics is still open. In spite of many results on the $\\h \\to 0$ asymptotics, it is not yet clear how to explain within standard quantum mechanics the classical motion of macroscopic bodies. In this paper we shall analyze special cases of classical behavior in the framework of a precise formulation of quantum mechanics, Bohmian mechanics, which contains in its own structure the possibility of describing real objects in an observer-independent way.

  20. Quantum Mechanics of Palladium Nanostructures

    Science.gov (United States)

    Hira, Ajit; McKeough, James; Ortiz, Bridget; Diaz, Juan

    We continue our interest in the chemisorption of different atomic and molecular species on small clusters of metallic elements, by examining the interactions of H, H2, Li and O adsorbates with Pdn clusters (n = 2 thru 20). The study of clusters can reveal the effects of substrate geometry on the behavior of adsorbates. Transition-metal clusters are especially suited for the study of quantum size effects and for formation of metallic states, and are ideal candidates for catalytic processes. Hybrid ab initio methods of quantum chemistry (particularly the DFT-B3LYP model) are used to derive optimal geometries for the clusters of interest. We compare calculated binding energies, bond-lengths, ionization potentials, electron affinities and HOMO-LUMO gaps for the clusters. Of particular interest are the comparisons of binding strengths at the three important types of sites: edge (E), hollow (H), on-top (T), threefold sites and fourfold sites. Effects of crystal symmetries corresponding to the bulk structures are investigated. The capacity of Pd clusters to adsorb H atoms will be compared to Ni clusters. Admixture with Pt atoms will also be considered.

  1. Conference on Mathematical Results in Quantum Mechanics

    CERN Document Server

    Exner, Pavel; Tater, Miloš; QMath-7

    1999-01-01

    At the age of almost three quarters of a century, quantum mechanics is by all accounts a mature theory. There were times when it seemed that it had borne its best fruit already and would give way to investigation of deeper levels of matter. Today this sounds like rash thinking. Modern experimental techniques have led to discoveries of numerous new quantum effects in solid state, optics and elsewhere. Quantum mechanics is thus gradually becoming a basis for many branches of applied physics, in this way entering our everyday life. While the dynamic laws of quantum mechanics are well known, a proper theoretical understanding requires methods which would allow us to de­ rive the abundance of observed quantum effects from the first principles. In many cases the rich structure hidden in the Schr6dinger equation can be revealed only using sophisticated tools. This constitutes a motivation to investigate rigorous methods which yield mathematically well-founded properties of quantum systems.

  2. Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study

    Science.gov (United States)

    Saleh, Muhammad; Hofer, Thomas S.

    2016-09-01

    An investigation of structural and dynamical properties of Ni2+ in liquid ammonia has been carried out via Quantum Mechanical Charge Field Molecular Dynamics. By extending the quantum mechanical region to include first and second solvation shell, a more realistic representation of the system was achieved yielding improved results on present computational facilities. The structural results obtained from the 16 ps trajectory agree well with experimental investigations for various nitrogen-containing Ni2+ systems. Detailed analysis of mean residence time and vibrational properties highlights a rather flexible structure of the first and second shells compared to Ni2+ in aqueous solution.

  3. Quantum/molecular mechanics study of firefly bioluminescence on luciferase oxidative conformation

    Science.gov (United States)

    Pinto da Silva, Luís; Esteves da Silva, Joaquim C. G.

    2014-07-01

    This is the first report of a computational study of the color tuning mechanism of firefly bioluminescence, using the oxidative conformation of luciferase. The results of these calculations demonstrated that the electrostatic field generated by luciferase is fundamental both for the emission shift and efficiency. Further calculations indicated that a shift in emission is achieved by modulating the energy, at different degrees, of the emissive and ground states. These differences in energy modulation will then lead to changes in the energy gap between the states.

  4. Propagators in Polymer Quantum Mechanics

    CERN Document Server

    Flores-González, Ernesto; Reyes, Juan D

    2013-01-01

    Polymer Quantum Mechanics is based on some of the techniques used in the loop quantization of gravity that are adapted to describe systems possessing a finite number of degrees of freedom. It has been used in two ways: on one hand it has been used to represent some aspects of the loop quantization in a simpler context, and, on the other, it has been applied to each of the infinite mechanical modes of other systems. Indeed, this polymer approach was recently implemented for the free scalar field propagator. In this work we compute the polymer propagators of the free particle and a particle in a box; amusingly, just as in the non polymeric case, the one of the particle in a box may be computed also from that of the free particle using the method of images. We verify the propagators hereby obtained satisfy standard properties such as: consistency with initial conditions, composition and Green's function character. Furthermore they are also shown to reduce to the usual Schr\\"odinger propagators in the limit of sm...

  5. A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

    Science.gov (United States)

    Alzate-Morales, Jans H; Contreras, Renato; Soriano, Alejandro; Tuñon, Iñaki; Silla, Estanislao

    2007-01-15

    We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N(2)-substituted 6-cyclohexyl-methoxy-purine scaffold. The computational results in this work show that the QM/MM interaction energy is strongly correlated to the biological activity and can be used as a predictor, at least within a family of substrates. A detailed analysis of the protein-ligand structures obtained from molecular dynamics simulations shows specific interactions within the active site that, in some cases, have not been reported before to our knowledge. The computed interaction energy gauges the strength of protein-ligand interactions. Finally, energy decomposition and multiple regression analyses were performed to check the contribution of the electrostatic and van der Waals energies to the total interaction energy and to show the capabilities of the computational model to identify new potent inhibitors.

  6. Quantum Semiotics: A Sign Language for Quantum Mechanics

    CERN Document Server

    Prashant

    2006-01-01

    Semiotics is the language of signs which has been used effectively in various disciplines of human scientific endeavor. It gives a beautiful and rich structure of language to express the basic tenets of any scientific discipline. In this article we attempt to develop from first principles such an axiomatic structure of semiotics for Quantum Mechanics. This would be a further enrichment to the already existing well understood mathematical structure of Quantum Mechanics but may give new insights and understanding to the theory and may help understand more lucidly the fundamentality of Nature which Quantum Theory attempts to explain.

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

    Science.gov (United States)

    Lv, Jing; Zhang, Jingxue; Wang, Dunyou

    2016-02-17

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

  8. The gravitational analogue to the hydrogen atom (A summer study at the borders of quantum mechanics and general relativity)

    CERN Document Server

    Kober, M; Koch, B; Bleicher, Marcus; Kober, Martin; Koch, Ben

    2007-01-01

    This article reports on a student summer project performed in 2006 at the University of Frankfurt. It is addressed to undergraduate students familiar with the basic principles of relativistic quantum mechanics and general relativity. The aim of the project was to study the Dirac equation in curved space time. To obtain the general relativistic Dirac equation we use the formulation of gravity as a gauge theory in the first part. After these general considerations we restrict the further discussion to the special case of the Schwarzschild metric. This setting corresponds to the hydrogen atom, with the electromagnetic field replaced by gravity. Although there is a singularity at the event horizon it turns out that a regular solution of the time independent Dirac equation exists. Finally the Dirac equation is solved numerically using suitable boundary conditions.

  9. A Snapshot of Foundational Attitudes Toward Quantum Mechanics

    CERN Document Server

    Schlosshauer, Maximilian; Zeilinger, Anton

    2013-01-01

    Foundational investigations in quantum mechanics, both experimental and theoretical, gave birth to the field of quantum information science. Nevertheless, the foundations of quantum mechanics themselves remain hotly debated in the scientific community, and no consensus on essential questions has been reached. Here, we present the results of a poll carried out among 33 participants of a conference on the foundations of quantum mechanics. The participants completed a questionnaire containing 16 multiple-choice questions probing opinions on quantum-foundational issues. Participants included physicists, philosophers, and mathematicians. We describe our findings, identify commonly held views, and determine strong, medium, and weak correlations between the answers. Our study provides a unique snapshot of current views in the field of quantum foundations, as well as an analysis of the relationships between these views.

  10. Is Quantum Mechanics Falsifiable? A computational perspective on the foundations of Quantum Mechanics

    OpenAIRE

    Dorit Aharonov; Umesh Vazirani

    2012-01-01

    Quantum computation teaches us that quantum mechanics exhibits exponential complexity. We argue that the standard scientific paradigm of "predict and verify" cannot be applied to testing quantum mechanics in this limit of high complexity. We describe how QM can be tested in this regime by extending the usual scientific paradigm to include {\\it interactive experiments}.

  11. Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals.

    Directory of Open Access Journals (Sweden)

    Yang Lu

    Full Text Available A systematic study of the antioxidation mechanisms behind hydroxyl (•OH and hydroperoxyl (•OOH radical scavenging activity of piceatannol (PIC and isorhapontigenin (ISO was carried out using density functional theory (DFT method. Two reaction mechanisms, abstraction (ABS and radical adduct formation (RAF, were discussed. A total of 24 reaction pathways of scavenging •OH and •OOH with PIC and ISO were investigated in the gas phase and solution. The thermodynamic and kinetic properties of all pathways were calculated. Based on these results, we evaluated the antioxidant activity of every active site of PIC and ISO and compared the abilities of PIC and ISO to scavenge radicals. According to our results, PIC and ISO may act as effective •OH and •OOH scavengers in organism. A4-hydroxyl group is a very important active site for PIC and ISO to scavenge radicals. The introducing of -OH or -OCH3 group to the ortho-position of A4-hydroxyl group would increase its antioxidant activity. Meanwhile, the conformational effect was researched, the results suggest that the presence and pattern of intramolecular hydrogen bond (IHB are considerable in determining the antioxidant activity of PIC and ISO.

  12. Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F(-) + CH3I reaction in aqueous solution.

    Science.gov (United States)

    Liu, Peng; Zhang, Jingxue; Wang, Dunyou

    2017-06-07

    A double-inversion mechanism of the F(-) + CH3I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol(-1) at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol(-1) calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol(-1), which agrees very well with the experimental value at 25.2 kcal mol(-1) in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

  13. Noncommutative Spacetime Symmetries from Covariant Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Alessandro Moia

    2017-01-01

    Full Text Available In the last decades, noncommutative spacetimes and their deformed relativistic symmetries have usually been studied in the context of field theory, replacing the ordinary Minkowski background with an algebra of noncommutative coordinates. However, spacetime noncommutativity can also be introduced into single-particle covariant quantum mechanics, replacing the commuting operators representing the particle’s spacetime coordinates with noncommuting ones. In this paper, we provide a full characterization of a wide class of physically sensible single-particle noncommutative spacetime models and the associated deformed relativistic symmetries. In particular, we prove that they can all be obtained from the standard Minkowski model and the usual Poincaré transformations via a suitable change of variables. Contrary to previous studies, we find that spacetime noncommutativity does not affect the dispersion relation of a relativistic quantum particle, but only the transformation properties of its spacetime coordinates under translations and Lorentz transformations.

  14. Bibliographic guide to the foundations of quantum mechanics and quantum information

    CERN Document Server

    Cabello, A

    2000-01-01

    This is a collection of references (papers, books, preprints, book reviews, Ph. D. thesis, patents, etc.), sorted alphabetically and (some of them) classified by subject, on foundations of quantum mechanics and quantum information. Specifically, it covers hidden variables (``no-go'' theorems, experiments), interpretations of quantum mechanics, entanglement, quantum effects (quantum Zeno effect, quantum erasure, ``interaction-free'' measurements, quantum ``non-demolition'' measurements), quantum information (cryptography, cloning, dense coding, teleportation), and quantum computation.

  15. A study of quantum mechanical probabilities in the classical Hodgkin-Huxley model.

    Science.gov (United States)

    Moradi, N; Scholkmann, F; Salari, V

    2015-03-01

    The Hodgkin-Huxley (HH) model is a powerful model to explain different aspects of spike generation in excitable cells. However, the HH model was proposed in 1952 when the real structure of the ion channel was unknown. It is now common knowledge that in many ion-channel proteins the flow of ions through the pore is governed by a gate, comprising a so-called "selectivity filter" inside the ion channel, which can be controlled by electrical interactions. The selectivity filter (SF) is believed to be responsible for the selection and fast conduction of particular ions across the membrane of an excitable cell. Other (generally larger) parts of the molecule such as the pore-domain gate control the access of ions to the channel protein. In fact, two types of gates are considered here for ion channels: the "external gate", which is the voltage sensitive gate, and the "internal gate" which is the selectivity filter gate (SFG). Some quantum effects are expected in the SFG due to its small dimensions, which may play an important role in the operation of an ion channel. Here, we examine parameters in a generalized model of HH to see whether any parameter affects the spike generation. Our results indicate that the previously suggested semi-quantum-classical equation proposed by Bernroider and Summhammer (BS) agrees strongly with the HH equation under different conditions and may even provide a better explanation in some cases. We conclude that the BS model can refine the classical HH model substantially.

  16. Quantum Chemical Study on the Reaction Mechanism of OBrO Radical with OH Radical

    Institute of Scientific and Technical Information of China (English)

    ZhAO,Min(赵岷); ZHAO,Yan-Ling(赵艳玲); LIU,Peng-Jun(刘朋军); CHANG,Ying-Fei(常鹰飞); PAN,Xiu-Mei(潘秀梅); SU,Zhong-Min(苏忠民); WANG,Rong-Shun(王荣顺)

    2004-01-01

    The reaction mechanism of OBrO with OH has been studied using the B3LYP/6-31 l+G(d,p) and the high-level electron-correlation CCSD(T)/6-311 +G(d,p) at single-point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O2, HBr+O3, BrO+HO2 and HOBrO2 products, respectively. The main channel is the one to yield HOBr+ O2. The whole reaction involves the formation of three-membered, four-membered and five-membered rings, followed by the complicated processes of association,H-shift, Br-shift and dissociation. All routes are exothermic.

  17. Quantum chemical study on the mechanism of enantioselective reduction of prochiral ketones catalyzed by oxazaborolidines

    Institute of Scientific and Technical Information of China (English)

    LI; Ming

    2001-01-01

    [1]Corey, E. J., Bakshi, R. K., Shibata, S., Highly enantioselective borane reduction ketones catalyzed by chiral oxazaborolidines, J. Am. Chem. Soc., 1987, 109:5551-5553.[2]Wallbaum, S., Martens, J., Asymmetric syntheses with chiral oxazaborolidines, Tetrahedron Asymmetry, 1992, 3: 1475-1504.[3]Deloux, L., Srebnik, M., Asymmetric borane-catalyzed reactions, Chem. Rev., 1993, 93: 763-784.[4]Togni, A., Venanzi, L. M., Nitrogen donors in organometallic chemistry and in homogeneous catalysis, Angew Chem. Int. Ed. Engl., 1994, 33: 497-562.[5]Ager, D. J., Prakash, I., Schaad, D. R., 1,2-amino alcohols and their heterocyclic derivatives as chiral auxiliaries in asymmetric synthesis, Chem. Rev., 1996, 96: 835-875.[6]Nevalainen, V., Quantum chemical modeling of chiral catalysis, Part 4. On the hydride transfer in ketone complexes of borane adducts of oxazaborolidines and regeneration of catalyst, Tetrahedron Asymmetry, 1991, 2:1133-1155.[7]Nevalainen, V., Quantum chemical modeling of chiral catalysis, Part 8. On the conformational freedom of the ketone of ketone-borane complexes of oxazaborolidines used as catalysts in the enantioselective reduction of ketones, Tetrahedron Asymmetry. 1992, 3: 1563-1572.[8]Nevalainen, V., Quantum chemical modeling of chiral catalysis, Part 7. On the effects controlling the coordination of borane to chiral oxazaborolidines used as catalysts in the enantioselective reduction of ketones, Tetrahedron Asymmetry,1992, 3: 1441-1453.[9]Nevalainen, V., Quantum chemical modeling of chiral catalysis, Part 12. On the influence of the nature of the ring system on binding in ketone-borane complexes of chiral oxazaborolidines used as catalysts in the enantioselective reduction of ketones. Tetrahedron Asymmetry, 1993, 4: 1597-1602.[10]Nevalainen, V., Quantum chemical modeling of chiral catalysis, Part 19. Strain and stability-oxazadiboretanes potentially involved in the enantioselective reduction of ketones promoted

  18. Prologue to super quantum mechanics something is rotten in the state of quantum mechanics

    CERN Document Server

    Vaguine, Victor

    2012-01-01

    Since its foundation more than eight decades ago, quantum mechanics has been plagued by enigmas, mysteries and paradoxes and held hostage by quantum positivism. This fact strongly suggests that something is fundamentally wrong with the quantum mechanics paradigm. The best scientific minds, such as Albert Einstein, Louis de Broglie, David Bohm, Richard Feynman and others have spent years of their professional lives attempting to find resolution to the quantum mechanics predicament, with not much success. A shift of the quantum mechanics paradigm toward a deeper physics theory is long overdue.

  19. Topological strings from quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Grassi, Alba; Marino, Marcos [Geneve Univ. (Switzerland). Dept. de Physique Theorique et Section de Mathematique; Hatsuda, Yasuyuki [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group

    2014-12-15

    We propose a general correspondence which associates a non-perturbative quantum-mechanical operator to a toric Calabi-Yau manifold, and we conjecture an explicit formula for its spectral determinant in terms of an M-theoretic version of the topological string free energy. As a consequence, we derive an exact quantization condition for the operator spectrum, in terms of the vanishing of a generalized θ function. The perturbative part of this quantization condition is given by the Nekrasov-Shatashvili limit of the refined topological string, but there are non-perturbative corrections determined by the conventional topological string. We analyze in detail the cases of local P{sup 2}, local P{sup 1} x P{sup 1} and local F{sub 1}. In all these cases, the predictions for the spectrum agree with the existing numerical results. We also show explicitly that our conjectured spectral determinant leads to the correct spectral traces of the corresponding operators, which are closely related to topological string theory at orbifold points. Physically, our results provide a Fermi gas picture of topological strings on toric Calabi-Yau manifolds, which is fully non-perturbative and background independent. They also suggest the existence of an underlying theory of M2 branes behind this formulation. Mathematically, our results lead to precise, surprising conjectures relating the spectral theory of functional difference operators to enumerative geometry.

  20. Topological Strings from Quantum Mechanics

    CERN Document Server

    Grassi, Alba; Marino, Marcos

    2014-01-01

    We propose a general correspondence which associates a non-perturbative quantum-mechanical operator to a toric Calabi-Yau manifold, and we conjecture an explicit formula for its spectral determinant in terms of an M-theoretic version of the topological string free energy. As a consequence, we derive an exact quantization condition for the operator spectrum, in terms of the vanishing of a generalized theta function. The perturbative part of this quantization condition is given by the Nekrasov-Shatashvili limit of the refined topological string, but there are non-perturbative corrections determined by the conventional topological string. We analyze in detail the cases of local P2, local P1xP1 and local F1. In all these cases, the predictions for the spectrum agree with the existing numerical results. We also show explicitly that our conjectured spectral determinant leads to the correct spectral traces of the corresponding operators, which are closely related to topological string theory at orbifold points. Phys...

  1. Strange Bedfellows: Quantum Mechanics and Data Mining

    Energy Technology Data Exchange (ETDEWEB)

    Weinstein, Marvin [SLAC National Accelerator Laboratory, Stanford, CA (United States)

    2010-02-15

    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.

  2. On the tomographic picture of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Ibort, A., E-mail: albertoi@math.uc3m.e [Departamento de Matematicas, Universidad Carlos III de Madrid, Avda. de la Universidad 30, 28911 Leganes, Madrid (Spain); Man' ko, V.I., E-mail: manko@na.infn.i [P.N. Lebedev Physical Institute, Leninskii Prospect 53, Moscow 119991 (Russian Federation); Marmo, G., E-mail: marmo@na.infn.i [Dipartimento di Scienze Fisiche dell' Universita ' Federico II' e Sezione INFN di Napoli, Complesso Universitario di Monte S. Angelo, via Cintia, 80126 Naples (Italy); Simoni, A., E-mail: simoni@na.infn.i [Dipartimento di Scienze Fisiche dell' Universita ' Federico II' e Sezione INFN di Napoli, Complesso Universitario di Monte S. Angelo, via Cintia, 80126 Naples (Italy); Ventriglia, F., E-mail: ventriglia@na.infn.i [Dipartimento di Scienze Fisiche dell' Universita ' Federico II' e Sezione INFN di Napoli, Complesso Universitario di Monte S. Angelo, via Cintia, 80126 Naples (Italy)

    2010-06-07

    We formulate necessary and sufficient conditions for a symplectic tomogram of a quantum state to determine the density state. We establish a connection between the (re)construction by means of symplectic tomograms with the construction by means of Naimark positive definite functions on the Weyl-Heisenberg group. This connection is used to formulate properties which guarantee that tomographic probabilities describe quantum states in the probability representation of quantum mechanics.

  3. Strange Bedfellows: Quantum Mechanics and Data Mining

    Energy Technology Data Exchange (ETDEWEB)

    Weinstein, Marvin; /SLAC

    2009-12-16

    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.

  4. Molecular and quantum mechanical studies on the monomer recognition of a highly-regular β-helical antifreeze protein

    Institute of Scientific and Technical Information of China (English)

    YANG; Zuoyin; JIA; Zongchao; LIU; Ruozhuang; CHEN; Guangj

    2004-01-01

    The possible interaction models for an antifreeze protein from Tenebrio molitar (TmAFP) have been systematically studied using the methods of molecular mechanics, molecular dynamics and quantum chemistry. It is hoped that these approaches would provide insights into the nature of interaction between protein monomers through sampling a number of interaction possibilities and evaluating their interaction energies between two monomers in the course of recognition. The results derived from the molecular mechanics indicate that monomer's β-sheets would be involved in interaction area and the side chains on two β-faces can match each other at the two-dimensional level. The results from molecular mechanics and ONIOM methods show that the strongest interaction energy could be gained through the formation of H-bonds when the two β-sheets are involved in the interaction model. Furthermore, the calculation of DFT and analysis of van der Waals bond charge density confirm further that recognition between the two TCTs mainly depends on inter-molecular hydroxyls. Therefore, our results demonstrate that during the course of interaction the most favorable association of TmAFPs is via their β-sheets.

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

    Science.gov (United States)

    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.

  6. A New Interpretation to The Quantum Mechanics

    CERN Document Server

    Feng, Yulei

    2012-01-01

    In this paper, we try to give a new interpretation to the quantum mechanics from the point of view of (non-relativistic) quantum field theory. After field quantization, we obtain the Heisenberg equations for the momentum and coordinate operators of the particles excited from the (Schrodinger) field. We then give the probability concepts of quantum mechanics on the base of a statistical assemble realizing the assemble interpretation. With these, we make a series of conceptual modifications to the standard quantum mechanics, especially the quantum measurement theory; in the end, we try to solve the EPR paradox with the use of our new ideas. In addition, we also give a field theoretical description to the double-slit interference experiment, obtaining the particle number distribution, in the appendix.

  7. A new introductory quantum mechanics curriculum

    CERN Document Server

    Kohnle, Antje; Browne, Dan; Everitt, Mark; Fomins, Aleksejs; Kok, Pieter; Kulaitis, Gytis; Prokopas, Martynas; Raine, Derek; Swinbank, Elizabeth

    2013-01-01

    The Institute of Physics New Quantum Curriculum consists of freely available online learning and teaching materials (quantumphysics.iop.org) for a first course in university quantum mechanics starting from two-level systems. This approach immediately immerses students in inherently quantum mechanical aspects by focusing on experiments that have no classical explanation. It allows from the start a discussion of interpretive aspects of quantum mechanics and quantum information theory. This article gives an overview of the resources available at the IOP website. The core text is presented as around 80 articles co-authored by leading experts that are arranged in themes and can be used flexibly to provide a range of alternative approaches. Many of the articles include interactive simulations with accompanying activities and problem sets that can be explored by students to enhance their understanding. Much of the linear algebra needed for this approach is part of the resource. Solutions to activities are available ...

  8. Quantum ballistic evolution in quantum mechanics application to quantum computers

    CERN Document Server

    Benioff, P

    1996-01-01

    Quantum computers are important examples of processes whose evolution can be described in terms of iterations of single step operators or their adjoints. Based on this, Hamiltonian evolution of processes with associated step operators T is investigated here. The main limitation of this paper is to processes which evolve quantum ballistically, i.e. motion restricted to a collection of nonintersecting or distinct paths on an arbitrary basis. The main goal of this paper is proof of a theorem which gives necessary and sufficient conditions that T must satisfy so that there exists a Hamiltonian description of quantum ballistic evolution for the process, namely, that T is a partial isometry and is orthogonality preserving and stable on some basis. Simple examples of quantum ballistic evolution for quantum Turing machines with one and with more than one type of elementary step are discussed. It is seen that for nondeterministic machines the basis set can be quite complex with much entanglement present. It is also pr...

  9. Teaching Quantum Mechanical Commutation Relations via an Optical Experiment

    CERN Document Server

    Billur, A Alper; Bursal, Murat

    2015-01-01

    The quantum mechanical commutation relations, which are directly related to the Heisenberg uncertainty principle, have a crucial importance for understanding the quantum mechanics of students. During undergraduate level courses, the operator formalisms are generally given theoretically and it is documented that these abstract formalisms are usually misunderstood by the students. Based on the idea that quantum mechanical phenomena can be investigated via geometric optical tools, this study aims to introduce an experiment, where the quantum mechanical commutation relations are represented in a concrete way to provide students an easy and permanent learning. The experimental tools are chosen to be easily accessible and economic. The experiment introduced in this paper can be done with students or used as a demonstrative experiment in laboratory based or theory based courses requiring quantum physics content; particularly in physics, physics education and science education programs.

  10. Quantum Mechanics Fundamentals and Applications to Technology

    CERN Document Server

    Singh, Jasprit

    1996-01-01

    Explore the relationship between quantum mechanics and information-age applications. This volume takes an altogether unique approach to quantum mechanics. Providing an in-depth exposition of quantum mechanics fundamentals, it shows how these concepts are applied to most of today's information technologies, whether they are electronic devices or materials. No other text makes this critical, essential leap from theory to real-world applications. The book's lively discussion of the mathematics involved fits right in with contemporary multidisciplinary trends in education: Once the basic formulati

  11. A condensed course of quantum mechanics

    CERN Document Server

    Cejnar, Pavel

    2013-01-01

    This book represents a concise summary of non-relativistic quantum mechanics on the level suitable for university students of physics. It covers, perhaps even slightly exceeds, a one-year course of about 50 lectures, requiring basic knowledge of calculus, algebra, classical mechanics and a bit of motivation for the quantum adventure.The exposition is succinct, with minimal narration, but witha maximum of explicit and hierarchically structured mathematical derivations. The text covers all essential topics of university courses of quantum mechanics - from general mathematical formalism to specif

  12. Optimization of a relativistic quantum mechanical engine

    Science.gov (United States)

    Peña, Francisco J.; Ferré, Michel; Orellana, P. A.; Rojas, René G.; Vargas, P.

    2016-08-01

    We present an optimal analysis for a quantum mechanical engine working between two energy baths within the framework of relativistic quantum mechanics, adopting a first-order correction. This quantum mechanical engine, with the direct energy leakage between the energy baths, consists of two adiabatic and two isoenergetic processes and uses a three-level system of two noninteracting fermions as its working substance. Assuming that the potential wall moves at a finite speed, we derive the expression of power output and, in particular, reproduce the expression for the efficiency at maximum power.

  13. Theoretical and quantum mechanics fundamentals for chemists

    CERN Document Server

    Ivanov, Stefan

    2006-01-01

    Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

  14. Philosophical foundations of interpretations of quantum mechanics

    CERN Document Server

    Bezlepkin, Evgeny

    2016-01-01

    It is demonstrated that the reason for the diversity of interpretations of quantum mechanics is that they are not connected by continuity relations with classical physics, and also the reason is the impossibility of operationalist definition of the vector of state. The problem lies in the incompatibility of the philosophical foundations of interpretations, which results in the difficulty of building a unified picture of the world. To solve the problem, we identify general philosophical foundation of interpretations of quantum mechanics and built their classification. We also show that in more general theories, the part of which is quantum mechanics, it is possible to integrate (reconcile) the philosophical foundations of interpretations.

  15. Mossbauer neutrinos in quantum mechanics and quantum field theory

    CERN Document Server

    Kopp, Joachim

    2009-01-01

    We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Mossbauer neutrino oscillations. First, we compute the combined rate $\\Gamma$ of Mossbauer neutrino emission, propagation, and detection in quantum field theory, treating the neutrino as an internal line of a tree level Feynman diagram. We include explicitly the effect of homogeneous line broadening due to fluctuating electromagnetic fields in the source and detector crystals and show that the resulting formula for $\\Gamma$ is identical to the one obtained previously (Akhmedov et al., arXiv:0802.2513) for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Mossbauer neutrinos and show that the oscillation, coherence and resonance terms from the field theoretical result can be reproduced if the neutrino is described as a superposition of Lorentz-shaped wave packet with appropriately chosen energies and widths. On the other hand, the emission rate and the detecti...

  16. Playing Games with Quantum Mechanics

    CERN Document Server

    Phoenix, Simon J D

    2012-01-01

    We present a perspective on quantum games that focuses on the physical aspects of the quantities that are used to implement a game. If a game is to be played, it has to be played with objects and actions that have some physical existence. We call such games playable. By focusing on the notion of playability for games we can more clearly see the distinction between classical and quantum games and tackle the thorny issue of what it means to quantize a game. The approach we take can more properly be thought of as gaming the quantum rather than quantizing a game and we find that in this perspective we can think of a complete quantum game, for a given set of preferences, as representing a single family of quantum games with many different playable versions. The versions of Quantum Prisoners Dilemma presented in the literature can therefore be thought of specific instances of the single family of Quantum Prisoner's Dilemma with respect to a particular measurement. The conditions for equilibrium are given for playab...

  17. Relativistic quantum mechanics; Mecanique quantique relativiste

    Energy Technology Data Exchange (ETDEWEB)

    Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)

    1998-12-01

    These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.

  18. On the principles of quantum mechanics

    CERN Document Server

    Sakai, E

    2004-01-01

    We propose five principles as the fundamental principles of quantum mechanics: principle of space and time, Galilean principle of relativity, Hamilton's principle, wave principle, and probability principle. We deductively establish quantum mechanics on the basis of them. Then we adopt the following four guide lines. First, we do not premise the relations between dynamical variables in classical mechanics. Second, since energy and momentum are quantitatively defined in classical mechanics, we define them in quantum mechanics so that the corresponding conservation laws are satisfied in a coupling system of a quantum particle and a classical particle. Third, we define Planck's constant as a proportionality constant between energy and frequency due to one of Einstein-de Broglie formulas. Fourth, we define mass as a proportionality constant between momentum and velocity. We have succeeded to obtain the canonical commutation relations and the Schroedinger equation for a particle in an external field in the definiti...

  19. Tensor Fields in Relativistic Quantum Mechanics

    CERN Document Server

    Dvoeglazov, Valeriy V

    2015-01-01

    We re-examine the theory of antisymmetric tensor fields and 4-vector potentials. We discuss corresponding massless limits. We analize the quantum field theory taking into account the mass dimensions of the notoph and the photon. Next, we deduced the gravitational field equations from relativistic quantum mechanics.

  20. Quantum Mechanics as a Principle Theory

    CERN Document Server

    Bub, J

    1999-01-01

    I show how quantum mechanics, like the theory of relativity, can be understood as a 'principle theory' in Einstein's sense, and I use this notion to explore the approach to the problem of interpretation developed in my book Interpreting the Quantum World (Cambridge: Cambridge University Press, 1999).

  1. Quantum mechanics as electrodynamics of curvilinear waves

    OpenAIRE

    2002-01-01

    The suggested theory is the new quantum mechanics (QM) interpretation.The research proves that QM represents the electrodynamics of the curvilinear closed (non-linear) waves. It is entirely according to the modern interpretation and explains the particularities and the results of the quantum field theory.

  2. Quantum mechanics in simple matrix form

    CERN Document Server

    Jordan, Thomas F

    1986-01-01

    With this text, basic quantum mechanics becomes accessible to undergraduates with no background in mathematics beyond algebra. Containing more than 100 problems, it provides an easy way to learn part of the quantum language and to employ this new skill in solving problems.

  3. Quantum Chemical Studies on Detail Mechanism of Nitrosylation of NAMI-A-HSA Adduct.

    Science.gov (United States)

    Das, Dharitri; Mondal, Paritosh

    2015-08-20

    Hydrolysis of NAMI-A in NAMI-A-HSA (HSA = human serum albumin) and nitrosylation of hydrolyzed NAMI-A-HSA adduct have been studied in detail using density functional theory method. It has been observed that the chloride exchange reaction with water in the NAMI-A-HSA adduct follows an interchange dissociative mechanism passing through an unstable heptacoordinated activated complex. The computed free energy of activation (ΔG) and rate constant (k) for the hydrolysis process in aqueous medium are observed to be 24.85 kcal mol(-1) and 3.81 × 10(-6) s(-1), respectively. Nitrosylation of hydrolyzed NAMI-A-HSA adduct with nitric oxide is found to be thermodynamically more favorable with the incorporation of solvent effect and provides a detailed understanding related to the antimetastatic activity of the NAMI-A drug. This investigation shows that nitric oxide coordinates linearly to NAMI-A-HSA adduct leading to the reduction of ruthenium(III) to more active ruthenium(II), with the reduction potential of -2.32 V. Negative relative solvation and relative binding free energies suggest that the hydrolysis and nitrosylation reactions are found to be thermodynamically favorable and faster. Our computed results provide a detailed thermodynamics and kinetics which may be highly beneficial for understanding antimetastatic activity as well as the nitric oxide scavenging ability of NAMI-A.

  4. Quantum chemical study on the mechanism of enantioselective reduction of prochiral ketones catalyzed by oxazaborolidines

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The ab initio molecular orbital study on the mechanism of enantioselective reduction of 3,3-dimethyl butanone-2 with borane catalyzed by chiral oxazaborolidine is performed. As illus trated, this enantioselective reduction is exothermic and goes mainly through the formations of the catalyst-borane adduct, the catalyst-borane-3,3-dimethyl butanone-2 adduct, and the cata lyst-alkoxyborane adduct with a B-O-B-N 4-member ring and through the decomposition of the catalyst-alkoxyborane adduct with the regeneration of the catalyst. During the hydride transfer in the catalyst-borane-3,3-dimethyl butanone-2 adduct to form the catalyst-alkoxyborane adduct, the hydride transfer and the formation of the B-O-B-N 4-member ring in the catalyst-alkoxyborane ad duct happen simultaneously. The controlling step for the reduction is the transfer of hydride from the borane moiety to the carbonyl carbon of 3,3-dimethyl butanone-2. The transition state for the hydride transfer is a twisted chair structure and the reduction leads to R-chiral alcohols.

  5. Are All Probabilities Fundamentally Quantum Mechanical?

    CERN Document Server

    Pradhan, Rajat Kumar

    2011-01-01

    The subjective and the objective aspects of probabilities are incorporated in a simple duality axiom inspired by observer participation in quantum theory. Transcending the classical notion of probabilities, it is proposed and demonstrated that all probabilities may be fundamentally quantum mechanical in the sense that they may all be derived from the corresponding amplitudes. The classical coin-toss and the quantum double slit interference experiments are discussed as illustrative prototype examples. Absence of multi-order quantum interference effects in multiple-slit experiments and the Experimental tests of complementarity in Wheeler's delayed-choice type experiments are explained using the involvement of the observer.

  6. Review of student difficulties in upper-level quantum mechanics

    Science.gov (United States)

    Singh, Chandralekha; Marshman, Emily

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] Learning advanced physics, in general, is challenging not only due to the increased mathematical sophistication but also because one must continue to build on all of the prior knowledge acquired at the introductory and intermediate levels. In addition, learning quantum mechanics can be especially challenging because the paradigms of classical mechanics and quantum mechanics are very different. Here, we review research on student reasoning difficulties in learning upper-level quantum mechanics and research on students' problem-solving and metacognitive skills in these courses. Some of these studies were multiuniversity investigations. The investigations suggest that there is large diversity in student performance in upper-level quantum mechanics regardless of the university, textbook, or instructor, and many students in these courses have not acquired a functional understanding of the fundamental concepts. The nature of reasoning difficulties in learning quantum mechanics is analogous to reasoning difficulties found via research in introductory physics courses. The reasoning difficulties were often due to overgeneralizations of concepts learned in one context to another context where they are not directly applicable. Reasoning difficulties in distinguishing between closely related concepts and in making sense of the formalism of quantum mechanics were common. We conclude with a brief summary of the research-based approaches that take advantage of research on student difficulties in order to improve teaching and learning of quantum mechanics.

  7. Review of student difficulties in upper-level quantum mechanics

    Directory of Open Access Journals (Sweden)

    Chandralekha Singh

    2015-09-01

    Full Text Available [This paper is part of the Focused Collection on Upper Division Physics Courses.] Learning advanced physics, in general, is challenging not only due to the increased mathematical sophistication but also because one must continue to build on all of the prior knowledge acquired at the introductory and intermediate levels. In addition, learning quantum mechanics can be especially challenging because the paradigms of classical mechanics and quantum mechanics are very different. Here, we review research on student reasoning difficulties in learning upper-level quantum mechanics and research on students’ problem-solving and metacognitive skills in these courses. Some of these studies were multiuniversity investigations. The investigations suggest that there is large diversity in student performance in upper-level quantum mechanics regardless of the university, textbook, or instructor, and many students in these courses have not acquired a functional understanding of the fundamental concepts. The nature of reasoning difficulties in learning quantum mechanics is analogous to reasoning difficulties found via research in introductory physics courses. The reasoning difficulties were often due to overgeneralizations of concepts learned in one context to another context where they are not directly applicable. Reasoning difficulties in distinguishing between closely related concepts and in making sense of the formalism of quantum mechanics were common. We conclude with a brief summary of the research-based approaches that take advantage of research on student difficulties in order to improve teaching and learning of quantum mechanics.

  8. Quantum chemical study of the mechanisms of oxidation of ethylene by Molybdyl and Tungstyl Chloride

    Indian Academy of Sciences (India)

    RICHARD TIA; EVANS ADEI; JOSEPH BAIDOO; JULIANA EDOR

    2016-05-01

    The mechanisms of oxidation of olefins with $MoO_{2}Cl_{2}$ and $WO_{2}Cl_{2}$ are studied with DFT. Theformation of epoxide from these reactions is not very feasible by any of the postulated paths. If the epoxideprecursor will form at all, it will arise via initial $[3+2]_{O},_{Cl}$ addition of ethene to $MoO_{2}Cl_{2}$ and $WO_{2}Cl_{2}$ to form an intermediate, followed by re-arrangement to form the precursor, from which the epoxide can begenerated by hydrolysis. The chlorohydrin precursor was also found to originate from $[3+2]_{O},_{Cl}$ addition ofethene to $MoO_{2}Cl_{2}$ . The results also indicate that a dichloride is not a likely product in the oxidation of ethyleneby molybdyl chloride. However, in the case of WO2Cl2, the formation of a dichloride may not be precluded.The formation of acetaldehyde and vinyl alcohol from the oxidation of ethylene does not appear energeticallyfeasible with $MoO_{2}Cl_{2}$ , but appears thermodynamically plausible with WO2Cl2. Thus, the oxidation ofethylene with $MoO_{2}Cl_{2}$ will most likely lead to the formation of chlorohydrins predominantly via $[3+2]_{O},_{Cl}$ addition; oxidation with WO2Cl2 may also form chlorohydrins, but only extremely slowly. The oxyhalidesMO2Cl2 become weaker oxidants in the order CrO2Cl2 >>$MoO_{2}Cl_{2}$ >$WO_{2}Cl_{2}$ . Corresponding to this, reactionsinvolving reduction of the metal [3 + 2] and [2+1] show a sharp increase in barrier going from Cr to W;reactions without a change in metal oxidation state ([2 + 2]) show much smaller variations, which are possiblymainly determined by sterics.

  9. Quantum mechanics of a photon

    Science.gov (United States)

    Babaei, Hassan; Mostafazadeh, Ali

    2017-08-01

    A first-quantized free photon is a complex massless vector field A =(Aμ ) whose field strength satisfies Maxwell's equations in vacuum. We construct the Hilbert space H of the photon by endowing the vector space of the fields A in the temporal-Coulomb gauge with a positive-definite and relativistically invariant inner product. We give an explicit expression for this inner product, identify the Hamiltonian for the photon with the generator of time translations in H , determine the operators representing the momentum and the helicity of the photon, and introduce a chirality operator whose eigenfunctions correspond to fields having a definite sign of energy. We also construct a position operator for the photon whose components commute with each other and with the chirality and helicity operators. This allows for the construction of the localized states of the photon with a definite sign of energy and helicity. We derive an explicit formula for the latter and compute the corresponding electric and magnetic fields. These turn out to diverge not just at the point where the photon is localized but on a plane containing this point. We identify the axis normal to this plane with an associated symmetry axis and show that each choice of this axis specifies a particular position operator, a corresponding position basis, and a position representation of the quantum mechanics of a photon. In particular, we examine the position wave functions determined by such a position basis, elucidate their relationship with the Riemann-Silberstein and Landau-Peierls wave functions, and give an explicit formula for the probability density of the spatial localization of the photon.

  10. Avoiding Negative Probabilities in Quantum Mechanics

    CERN Document Server

    Nyambuya, Golden Gadzirayi

    2013-01-01

    As currently understood since its discovery, the bare Klein-Gordon theory consists of negative quantum probabilities which are considered to be physically meaningless if not outright obsolete. Despite this annoying setback, these negative probabilities are what led the great Paul Dirac in 1928 to the esoteric discovery of the Dirac Equation. The Dirac Equation led to one of the greatest advances in our understanding of the physical world. In this reading, we ask the seemingly senseless question, "Do negative probabilities exist in quantum mechanics?" In an effort to answer this question, we arrive at the conclusion that depending on the choice one makes of the quantum probability current, one will obtain negative probabilities. We thus propose a new quantum probability current of the Klein-Gordon theory. This quantum probability current leads directly to positive definite quantum probabilities. Because these negative probabilities are in the bare Klein-Gordon theory, intrinsically a result of negative energie...

  11. Progress in post-quantum mechanics

    Science.gov (United States)

    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.

  12. Quantum mechanics: Thought experiments made real

    Science.gov (United States)

    Martín, Fernando

    2015-02-01

    Elegant experiments performed with X-rays and a double slit formed from molecular oxygen have finally made it possible to realize and test a long-standing and famous gedanken experiment in quantum mechanics.

  13. Beyond Quantum Mechanics and General Relativity

    CERN Document Server

    Gregori, Andrea

    2010-01-01

    In this note I present the main ideas of my proposal about the theoretical framework that could underlie, and therefore "unify", Quantum Mechanics and Relativity, and I briefly summarize the implications and predictions.

  14. Four formulations of noncommutative quantum mechanics

    CERN Document Server

    Gouba, Laure

    2016-01-01

    Four formulations of noncommutative quantum mechanics are reviewed. These are the canonical, path-integral, Weyl-Wigner and systematic formulations. The four formulations are charaterized by a deformed Heisenberg algebra but differ in mathematical and conceptual overview.

  15. Advanced quantum mechanics materials and photons

    CERN Document Server

    Dick, Rainer

    2016-01-01

    In this updated and expanded second edition of a well-received and invaluable textbook, Prof. Dick emphasizes the importance of advanced quantum mechanics for materials science and all experimental techniques which employ photon absorption, emission, or scattering. Important aspects of introductory quantum mechanics are covered in the first seven chapters to make the subject self-contained and accessible for a wide audience. Advanced Quantum Mechanics, Materials and Photons can therefore be used for advanced undergraduate courses and introductory graduate courses which are targeted towards students with diverse academic backgrounds from the Natural Sciences or Engineering. To enhance this inclusive aspect of making the subject as accessible as possible Appendices A and B also provide introductions to Lagrangian mechanics and the covariant formulation of electrodynamics. This second edition includes an additional 62 new problems as well as expanded sections on relativistic quantum fields and applications of�...

  16. Quantum mechanical streamlines. I - Square potential barrier

    Science.gov (United States)

    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.

  17. On the geometrization of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-08-15

    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 induced 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.

  18. Macroscopic quantum mechanics in a classical spacetime.

    Science.gov (United States)

    Yang, Huan; Miao, Haixing; Lee, Da-Shin; Helou, Bassam; Chen, Yanbei

    2013-04-26

    We apply the many-particle Schrödinger-Newton equation, which describes the coevolution of a many-particle quantum wave function and a classical space-time geometry, to macroscopic mechanical objects. By averaging over motions of the objects' internal degrees of freedom, we obtain an effective Schrödinger-Newton equation for their centers of mass, which can be monitored and manipulated at quantum levels by state-of-the-art optomechanics experiments. For a single macroscopic object moving quantum mechanically within a harmonic potential well, its quantum uncertainty is found to evolve at a frequency different from its classical eigenfrequency-with a difference that depends on the internal structure of the object-and can be observable using current technology. For several objects, the Schrödinger-Newton equation predicts semiclassical motions just like Newtonian physics, yet quantum uncertainty cannot be transferred from one object to another.

  19. Uncertainty in quantum mechanics: faith or fantasy?

    Science.gov (United States)

    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.

  20. Counting Trees in Supersymmetric Quantum Mechanics

    CERN Document Server

    Cordova, Clay

    2015-01-01

    We study the supersymmetric ground states of the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in four-dimensional N=2 systems. The ground state degeneracy may be written as a multi-dimensional contour integral, and the enumeration of poles can be simply phrased as counting bipartite trees. We solve this combinatorics problem, thereby obtaining exact formulas for the degeneracies of an infinite class of models. We also develop an algorithm to compute the angular momentum of the ground states, and present explicit expressions for the refined indices of theories where one rank is small.

  1. Experimental status of quaternionic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Brumby, S.P.; Joshi, G.C.

    1995-10-01

    Analysis of the logical foundations of quantum mechanics indicates the possibility of constructing a theory using quaternionic Hilbert spaces. Whether this mathematical structure reflects reality is a matter for experiment to decide. The only direct search for quaternionic quantum mechanics yet carried out is reviewed and is proposed to look for quaternionic effects in correlated multi-particle systems. It is also discussed how such experiments might distinguish between the several quaternionic models proposed in the literature. 21 refs.

  2. Implications of conformal symmetry in quantum mechanics

    Science.gov (United States)

    Okazaki, Tadashi

    2017-09-01

    In conformal quantum mechanics with the vacuum of a real scaling dimension and with a complete orthonormal set of energy eigenstates, which is preferable under the unitary evolution, the dilatation expectation value between energy eigenstates monotonically decreases along the flow from the UV to the IR. In such conformal quantum mechanics, there exist bounds on scaling dimensions of the physical states and the gauge operators.

  3. Some Mutant Forms of Quantum Mechanics

    CERN Document Server

    Takeuchi, Tatsu; Lewis, Zachary; Minic, Djordje

    2013-01-01

    We construct a `mutant' form of quantum mechanics on a vector space over the finite Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discretized quantum mechanics cannot be reproduced with any hidden variable theory. An alternative `mutation' is also suggested.

  4. Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab initio Quantum Mechanics/Molecular Mechanics Studies

    Science.gov (United States)

    Altun, Ahmet; Yokoyama, Shozo

    2009-01-01

    We have investigated photoabsorption spectra of bovine rhodopsin and its mutants (E122Q and E113Q) by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations as well as retinal in vacuo by pure QM calculations, employing multireference (MR) ab initio and TD-B3LYP methods. The sophisticated MR-SORCI+Q and MRCISD+Q methods extrapolated with respect to adopted approximations can reproduce the experimental absorption maxima of retinal very well. The relatively inexpensive MR-DDCI2+Q method gives absorption maxima blue-shifted by ca. 65 nm from experimental values; however, this error is systematic and thus MR-DDCI2+Q can be used to estimate spectral shifts. In MR calculations, the ground state energy of retinal at B3LYP geometry is significantly lower than that at CASSCF geometry. Therefore, B3LYP geometry is more reliable than CASSCF geometry, which has blue-shift error as large as 100 nm in the gas phase. The effect of ground state geometry on the excitation energies is less critical in the polarizing field of protein environments. At the B3LYP geometry, there is no significant charge transfer upon vertical excitation to the S1 excited state either from Glu113 to retinal or from Schiff-base terminal to β-ionone ring through the polyene chain. All-trans to 11-cis isomerization of retinal in the gas phase has no influence on the calculated S1 absorbing state, in agreement with experiment. The shoulder of the experimental absorption spectrum of retinal in vacuo at the S1 absorbing band appears to be the second electronic transition (S2) in our calculations, contrary to previous tentative assignment to vibrational state of S1 or to the S1 band of a retinal isomer. PMID:19367945

  5. Antonio Gramsci's Reflection on Quantum Mechanics

    Science.gov (United States)

    Tassani, Isabella

    2006-06-01

    As the first step of a wider historical reconstruction of the reception of quantum mechanics in the nineteenth-century philosophy, we are going to consider Antonio Gramsci's philosophy. He asks himself about the nature of quantum objects, if their existence depends on the act of measuring by the experimenter and if this kind of relationship can be interpreted as an argument in favour of an immaterialistic philosophy. We will remark how an idealistic interpretation of quantum mechanics found a fertile field in the Italian culture, characterized by an antiscientific attitude and at the same time needing to find in science a term of comparison.

  6. Horizon quantum mechanics of rotating black holes

    Energy Technology Data Exchange (ETDEWEB)

    Casadio, Roberto [Universita di Bologna, Dipartimento di Fisica e Astronomia, Bologna (Italy); I.N.F.N., Sezione di Bologna, I.S. FLAG, Bologna (Italy); Giugno, Andrea [Ludwig-Maximilians-Universitaet, Arnold Sommerfeld Center, Munich (Germany); Giusti, Andrea [Universita di Bologna, Dipartimento di Fisica e Astronomia, Bologna (Italy); I.N.F.N., Sezione di Bologna, I.S. FLAG, Bologna (Italy); Ludwig-Maximilians-Universitaet, Arnold Sommerfeld Center, Munich (Germany); Micu, Octavian [Institute of Space Science, Bucharest, P.O. Box MG-23, Bucharest-Magurele (Romania)

    2017-05-15

    The horizon quantum mechanics is an approach that was previously introduced in order to analyze the gravitational radius of spherically symmetric systems and compute the probability that a given quantum state is a black hole. In this work, we first extend the formalism to general space-times with asymptotic (ADM) mass and angular momentum. We then apply the extended horizon quantum mechanics to a harmonic model of rotating corpuscular black holes. We find that simple configurations of this model naturally suppress the appearance of the inner horizon and seem to disfavor extremal (macroscopic) geometries. (orig.)

  7. Quantum mechanics of charged particle beam optics

    CERN Document Server

    Khan, Sameen Ahmed

    2018-01-01

    Theory of charged particle beam optics is basic to the design and working of charged particle beam devices from electron microscopes to accelerator machines. Traditionally, the optical elements of the devices are designed and operated based on classical mechanics and classical electromagnetism, and only certain specific quantum mechanical aspects are dealt with separately using quantum theory. This book provides a systematic approach to quantum theory of charged particle beam optics, particularly in the high energy cases such as accelerators or high energy electron microscopy.

  8. On the modification of Hamiltonians' spectrum in gravitational quantum mechanics

    CERN Document Server

    Pedram, Pouria

    2010-01-01

    Different candidates of Quantum Gravity such as String Theory, Doubly Special Relativity, Loop Quantum Gravity and black hole physics all predict the existence of a minimum observable length or a maximum observable momentum which modifies the Heisenberg uncertainty principle. This modified version is usually called the Generalized (Gravitational) Uncertainty Principle (GUP) and changes all Hamiltonians in quantum mechanics. In this Letter, we use a recently proposed GUP which is consistent with String Theory, Doubly Special Relativity and black hole physics and predicts both a minimum measurable length and a maximum measurable momentum. This form of GUP results in two additional terms in any quantum mechanical Hamiltonian, proportional to $\\alpha p^3$ and $\\alpha^2 p^4$, respectively, where $\\alpha \\sim 1/M_{Pl}c$ is the GUP parameter. By considering both terms as perturbations, we study two quantum mechanical systems in the framework of the proposed GUP: a particle in a box and a simple harmonic oscillator. ...

  9. Book Review Bohmian Mechanics and Quantum Theory

    CERN Document Server

    Jäger, G

    1999-01-01

    A review of "Bohmian Mechanics and Quantum Theory: An Appraisal" (James Cushing, Arthur Fine and Sheldon Goldstein, Eds.), an extensive collection of articles on Bohmian mechanics. In addition to broad, critical overviews of Bohmian mechanics, the reviewed collection contains extensions and hybrid versions of the theory, as are several detailed applications to practical situtations.

  10. Lecture Notes in Quantum Mechanics

    CERN Document Server

    Cohen, D

    2006-01-01

    These lecture notes cover undergraduate textbook topics (e.g. as in Sakurai), and also additional advanced topics at the same level of presentation. In particular: EPR and Bell; Basic postulates; The probability matrix; Measurement theory; Entanglement; Quantum computation; Wigner-Weyl formalism; The adiabatic picture; Berry phase; Linear response theory; Kubo formula; Modern approach to scattering theory with mesoscopic orientation; Theory of the resolvent and the Green function; Gauge and Galilei Symmetries; Motion in magnetic field; Quantum Hall effect; Quantization of the electromagnetic field; Fock space formalism.

  11. A new interpretation of quantum mechanics

    CERN Document Server

    Golovko, V A

    2016-01-01

    The present paper is based upon equations obtained in an earlier paper by the author devoted to a new formulation of quantum electrodynamics. The equations describe the structure of the electron as well as its motion in external fields, interaction with a measuring apparatus inclusive, in a deterministic manner without any jumps. Quantum mechanics is an approximate theory because its equations follow from the above equations upon neglecting the self-field of the electron itself. Just this leads to paradoxes, seeming contradictions and jumps in quantum mechanics. The quantum mechanical wavefunction has a dual interpretation. In some problems the square of its modulus represents a real distribution of the electronic density while in others the same square determines the probability distribution of coordinates. It is shown why, given the different interpretations of the wavefunction, it satisfies one and the same Dirac or Schr\\"odinger equation. Description of many-electron systems is also considered in the star...

  12. QSAR, docking, dynamic simulation and quantum mechanics studies to explore the recognition properties of cholinesterase binding sites.

    Science.gov (United States)

    Correa-Basurto, J; Bello, M; Rosales-Hernández, M C; Hernández-Rodríguez, M; Nicolás-Vázquez, I; Rojo-Domínguez, A; Trujillo-Ferrara, J G; Miranda, René; Flores-Sandoval, C A

    2014-02-25

    A set of 84 known N-aryl-monosubstituted derivatives (42 amides: series 1 and 2, and 42 imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display inhibitory activity toward both acetylcholinesterase and butyrylcholinesterase (ChEs) was considered for Quantitative structure-activity relationship (QSAR) studies. These QSAR studies employed docking data from both ChEs that were previously submitted to molecular dynamics (MD) simulations. Donepezil and galanthamine stereoisomers were included to analyze their quantum mechanics properties and for validating the docking procedure. Quantum parameters such as frontier orbital energies, dipole moment, molecular volume, atomic charges, bond length and reactivity parameters were measured, as well as partition coefficients, molar refractivity and polarizability were also analyzed. In order to evaluate the obtained equations, four compounds: 1a (4-oxo-4-(phenylamino)butanoic acid), 2a ((2Z)-4-oxo-4-(phenylamino)but-2-enoic acid), 3a (2-phenylcyclopentane-1,3-dione) and 4a (2-phenylcyclopent-4-ene-1,3-dione) were employed as independent data set, using only equations with r(m(test))²>0.5. It was observed that residual values gave low value in almost all series, excepting in series 1 for compounds 3a and 4a, and in series 4 for compounds 1a, 2a and 3a, giving a low value for 4a. Consequently, equations seems to be specific according to the structure of the evaluated compound, that means, series 1 fits better for compound 1a, series 3 or 4 fits better for compounds 3a or 4a. Same behavior was observed in the butyrylcholinesterase (BChE). Therefore, obtained equations in this QSAR study could be employed to calculate the inhibition constant (Ki) value for compounds having a similar structure as N-aryl derivatives described here. The QSAR study showed that bond lengths, molecular electrostatic potential and frontier orbital energies are important in both ChE targets. Docking studies revealed that

  13. A "Bit" of Quantum Mechanics

    Science.gov (United States)

    Oss, Stefano; Rosi, Tommaso

    2015-01-01

    We have developed an app for iOS-based smart-phones/tablets that allows a 3-D, complex phase-based colorful visualization of hydrogen atom wave functions. Several important features of the quantum behavior of atomic orbitals can easily be made evident, thus making this app a useful companion in introductory modern physics classes. There are many…

  14. How to teach quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Passon, Oliver [Fachbereich Physik, University of Wuppertal, Postfach 100127, 42097 Wuppertal (Germany)

    2004-11-01

    In the spirit and style of John S Bell's well-known paper on How to teach special relativity it is argued that a 'Bohmian pedagogy' provides a very useful tool to illustrate the relation between classical and quantum physics and illuminates the peculiar features of the latter.

  15. A "Bit" of Quantum Mechanics

    Science.gov (United States)

    Oss, Stefano; Rosi, Tommaso

    2015-01-01

    We have developed an app for iOS-based smart-phones/tablets that allows a 3-D, complex phase-based colorful visualization of hydrogen atom wave functions. Several important features of the quantum behavior of atomic orbitals can easily be made evident, thus making this app a useful companion in introductory modern physics classes. There are many…

  16. Nonrelativistic Quantum Mechanics with Fundamental Environment

    Science.gov (United States)

    Gevorkyan, Ashot S.

    2011-03-01

    Spontaneous transitions between bound states of an atomic system, "Lamb Shift" of energy levels and many other phenomena in real nonrelativistic quantum systems are connected within the influence of the quantum vacuum fluctuations ( fundamental environment (FE)) which are impossible to consider in the limits of standard quantum-mechanical approaches. The joint system "quantum system (QS) + FE" is described in the framework of the stochastic differential equation (SDE) of Langevin-Schrödinger (L-Sch) type, and is defined on the extended space R 3 ⊗ R { ξ}, where R 3 and R { ξ} are the Euclidean and functional spaces, respectively. The density matrix for single QS in FE is defined. The entropy of QS entangled with FE is defined and investigated in detail. It is proved that as a result of interaction of QS with environment there arise structures of various topologies which are a new quantum property of the system.

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

    Energy Technology Data Exchange (ETDEWEB)

    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 chaotic 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.

  18. Mathematical model I. Electron and quantum mechanics

    Science.gov (United States)

    Gadre, Nitin Ramchandra

    2011-03-01

    The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is `difficult' to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.

  19. Mathematical model I. Electron and quantum mechanics

    Directory of Open Access Journals (Sweden)

    Nitin Ramchandra Gadre

    2011-03-01

    Full Text Available The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is ‘difficult’ to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.

  20. [Molecular mechanisms of transitions induced by cytosine analogue: comparative quantum-chemical study].

    Science.gov (United States)

    Brovarets', O O; Govorun, D M

    2010-01-01

    Using the simplest molecular models at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of the theory it has been shown for the first time that in addition to traditional incorporational errors caused by facilitated (compared with the canonical DNA bases cytosine (Cyt)) tautomerization of 6-(2-deoxy-beta-D-ribofuranosyl)-3,4-dihydro-6H,8H-pyrimido[4,5-c][1,2]oxazin-7-one (DCyt), this mutagen causes the replication errors, increasing one million times the population of mispair Gua.DCyt* (asterisk marked mutagenic tautomer) as compared with mispair Gua.Cyt*. It is also proved that DCyt in addition to traditional incorporational errors also induces similar errors by an additional mechanism - due to a facilitated tautomerization of the wobble base pair Ade.DCyt (compared to the same pair Ade.Cyt) to a mispair Ade.DCyt* which is quasirisomorphic Watson-Crick base pair. Moreover, the obtained results allowed interpreting non-inconsistently the existing experimental NMR data.

  1. Quantum Mechanical Nature in Liquid NMR Quantum Computing

    Institute of Scientific and Technical Information of China (English)

    LONGGui-Lu; YANHai-Yang; 等

    2002-01-01

    The quantum nature of bulk ensemble NMR quantum computing-the center of recent heated debate,is addressed.Concepts of the mixed state and entanglement are examined,and the data in a two-qubit liquid NMR quantum computation are analyzed.the main points in this paper are;i) Density matrix describes the "state" of an average particle in an ensemble.It does not describe the state of an individual particle in an ensemble;ii) Entanglement is a property of the wave function of a microscopic particle(such as a molecule in a liquid NMR sample),and separability of the density matrix canot be used to measure the entanglement of mixed ensemble;iii) The state evolution in bulkensemble NMR quantum computation is quantum-mechanical;iv) The coefficient before the effective pure state density matrix,ε,is a measure of the simultaneity of the molecules in an ensemble,It reflets the intensity of the NMR signal and has no significance in quantifying the entanglement in the bulk ensemble NMR system.The decomposition of the density matrix into product states is only an indication that the ensemble can be prepared by an ensemble with the particles unentangeld.We conclude that effective-pure-state NMR quantum computation is genuine,not just classical simulations.

  2. Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method

    Science.gov (United States)

    Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.

    2017-06-01

    Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311 ++ G (d, p) basis set. This was compared with experimental FT-IR and FT-Raman spectral data. Simulated FT-IR (4000-400 cm- 1) and FT-Raman spectra (4000-100 cm- 1) showed good agreement with the observed spectra. The molecular equilibrium geometry of the title compound was fully optimized. Quantum chemical calculations of the equilibrium geometry and the complete vibrational assignments of wavenumbers using potential energy distribution (PED) were calculated with scaled quantum mechanics. HOMO-LUMO energies, energy gap (ΔE), electronegativity (χ), chemical potential (μ), global hardness (η), softness (S) and the Fukui function were calculated for the title molecule. The title compound has a low softness value (0.239) and the calculated value of electrophilicity index (5.905) describes the biological activity. The stability and charge delocalization of the title molecule were studied by Natural Bond Orbital (NBO) analysis, Non-Linear Optical (NLO) behaviour in terms of first order hyperpolarizability, dipole moment and anisotropy of polarizability and Molecular Electrostatic Potential (MEP) were accounted. The computed values of μ, α and β for the title molecule are 1.851 Debye, 1.723 × 10- 23 esu and 7.428 × 10- 30 esu respectively. The high β value and non-zero value of μ indicate that the title compound might be a good candidate for NLO material. Thermodynamic properties of the title molecule were studied for different temperatures thereby revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Docking studies of the title compound were scrutinized to predict the preferred binding orientation, affinity and activity of the given compound. The title

  3. [Structural and Dipole Structure Peculiarities of Hoogsteen Base Pairs Formed in Complementary Nucleobases according to ab initio Quantum Mechanics Studies].

    Science.gov (United States)

    Petrenko, Y M

    2015-01-01

    Ab initio quantum mechanics studies for the detection of structure and dipole structure peculiarities of Hoogsteen base pairs relative to Watson-Crick base pairs, were performed during our work. These base pairs are formed as a result of complementary interactions. It was revealed, that adenine-thymine Hoogsteen base pair and adenine-thymine Watson-Crick base pairs can be formed depending on initial configuration. Cytosine-guanine Hoogsteen pairs are formed only when cytosine was originally protonated. Both types of Hoogsteen pairs have noticeable difference in the bond distances and angles. These differences appeared in purine as well as in pyrimidine parts of the pairs. Hoogsteen pairs have mostly shorter hydrogen bond lengths and significantly larger angles of hydrogen bonds and larger angles between the hydrogen bonds than Watson-Crick base pairs. Notable differences are also observed with respect to charge distribution and dipole moment. Quantitative data on these differences are shown in our work. It is also reported that the values of local parameters (according to Cambridge classification of the parameters which determine DNA properties) in Hoogsteen base pairs, are greatly different from Watson-Crick ones.

  4. An introduction to the tomographic picture of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Ibort, A [Departamento de Matematicas, Universidad Carlos III de Madrid, Avda de la Universidad 30, 28911 Leganes, Madrid (Spain); Man' ko, V I [P N Lebedev Physical Institute, Leninskii Prospect 53, Moscow 119991 (Russian Federation); Marmo, G; Simoni, A; Ventriglia, F [Dipartimento di Scienze Fisiche dell' Universita ' Federico II' e Sezione INFN di Napoli, Complesso Universitario di Monte S Angelo, via Cintia, 80126 Naples (Italy)], E-mail: albertoi@math.uc3m.es, E-mail: manko@na.infn.it, E-mail: marmo@na.infn.it, E-mail: simoni@na.infn.it, E-mail: ventriglia@na.infn.it

    2009-06-15

    Starting from the famous Pauli problem on the possibility of associating quantum states with probabilities, the formulation of quantum mechanics in which quantum states are described by fair probability distributions (tomograms, i.e. tomographic probabilities) is reviewed in a pedagogical style. The relation between the quantum state description and the classical state description is elucidated. The difference between those sets of tomograms is described by inequalities equivalent to a complete set of uncertainty relations for the quantum domain and to non-negativity of probability density on phase space in the classical domain. The intersection of such sets is studied. The mathematical mechanism that allows us to construct different kinds of tomographic probabilities like symplectic tomograms, spin tomograms, photon number tomograms, etc is clarified and a connection with abstract Hilbert space properties is established. The superposition rule and uncertainty relations in terms of probabilities as well as quantum basic equations like quantum evolution and energy spectra equations are given in an explicit form. A method to check experimentally the uncertainty relations is suggested using optical tomograms. Entanglement phenomena and the connection with semigroups acting on simplexes are studied in detail for spin states in the case of two-qubits. The star-product formalism is associated with the tomographic probability formulation of quantum mechanics.

  5. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.

    Science.gov (United States)

    Lima, Maria Carolina P; Coutinho, Kaline; Canuto, Sylvio; Rocha, Willian R

    2006-06-08

    A combined Monte Carlo and quantum mechanical study was carried out to analyze the tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution. Second- and fourth-order Møller-Plesset perturbation theory calculations indicate that in the gas phase thiol (Pym-SH) is more stable than the thione (Pym-NH) by ca. 8 kcal/mol. In aqueous solution, thermodynamic perturbation theory implemented on a Monte Carlo NpT simulation indicates that both the differential enthalpy and Gibbs free energy favor the thione form. The calculated differential enthalpy is DeltaH(SH)(-->)(NH)(solv) = -1.7 kcal/mol and the differential Gibbs free energy is DeltaG(SH)(-->)(NH)(solv) = -1.9 kcal/mol. Analysis is made of the contribution of the solute-solvent hydrogen bonds and it is noted that the SH group in the thiol and NH group in the thione tautomers act exclusively as a hydrogen bond donor in aqueous solution. The proton transfer reaction between the tautomeric forms was also investigated in the gas phase and in aqueous solution. Two distinct mechanisms were considered: a direct intramolecular transfer and a water-assisted mechanism. In the gas phase, the intramolecular transfer leads to a large energy barrier of 34.4 kcal/mol, passing through a three-center transition state. The proton transfer with the assistance of one water molecule decreases the energy barrier to 17.2 kcal/mol. In solution, these calculated activation barriers are, respectively, 32.0 and 14.8 kcal/mol. The solvent effect is found to be sizable but it is considerably more important as a participant in the water-assisted mechanism than the solvent field of the solute-solvent interaction. Finally, the calculated total Gibbs free energy is used to estimate the equilibrium constant.

  6. A comparative study of iterative solutions to linear systems arising in quantum mechanics

    NARCIS (Netherlands)

    Jing, Yan-Fei; Huang, Ting-Zhu; Duan, Yong; Carpentieri, Bruno

    2010-01-01

    This study is mainly focused on iterative solutions with simple diagonal preconditioning to two complex-valued nonsymmetric systems of linear equations arising from a computational chemistry model problem proposed by Sherry Li of NERSC. Numerical experiments show the feasibility of iterative methods

  7. A comparative study of iterative solutions to linear systems arising in quantum mechanics

    NARCIS (Netherlands)

    Jing, Yan-Fei; Huang, Ting-Zhu; Duan, Yong; Carpentieri, Bruno

    2010-01-01

    This study is mainly focused on iterative solutions with simple diagonal preconditioning to two complex-valued nonsymmetric systems of linear equations arising from a computational chemistry model problem proposed by Sherry Li of NERSC. Numerical experiments show the feasibility of iterative methods

  8. Assessing and improving student understanding of quantum mechanics

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    We developed a survey to probe student understanding of quantum mechanics concepts at the beginning of graduate instruction. The survey was administered to 202 graduate students in physics enrolled in first-year quantum mechanics courses from seven different universities at the beginning of the first semester. We also conducted one-on-one interviews with fifteen graduate students or advanced undergraduate students who had just finished a course in which all the content on the survey was covered. We find that students share universal difficulties about fundamental quantum mechanics concepts. The difficulties are often due to over-generalization of concepts learned in one context to other contexts where they are not directly applicable and difficulty in making sense of the abstract quantitative formalism of quantum mechanics. Instructional strategies that focus on improving student understanding of these concepts should take into account these difficulties. The results from this study can sensitize instructors ...

  9. Nilpotent Quantum Mechanics: Analogs and Applications

    Directory of Open Access Journals (Sweden)

    Peter Marcer

    2017-07-01

    Full Text Available 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 zero square-root 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.

  10. C-H bond activation of methane in aqueous solution: a hybrid quantum mechanical/effective fragment potential study.

    Science.gov (United States)

    Da Silva, Júlio C S; Rocha, Willian R

    2011-12-01

    In this study, we investigated the C-H bond activation of methane catalyzed by the complex [PtCl(4)](2-), using the hybrid quantum mechanical/effective fragment potential (EFP) approach. We analyzed the structures, energetic properties, and reaction mechanism involved in the elementary steps that compose the catalytic cycle of the Shilov reaction. Our B3LYP/SBKJC/cc-pVDZ/EFP results show that the methane activation may proceed through two pathways: (i) electrophilic addition or (ii) direct oxidative addition of the C-H bond of the alkane. The electrophilic addition pathway proceeds in two steps with formation of a σ-methane complex, with a Gibbs free energy barrier of 24.6 kcal mol(-1), followed by the cleavage of the C-H bond, with an energy barrier of 4.3 kcal mol(-1) . The activation Gibbs free energy, calculated for the methane uptake step was 24.6 kcal mol(-1), which is in good agreement with experimental value of 23.1 kcal mol(-1) obtained for a related system. The results shows that the activation of the C-H bond promoted by the [PtCl(4)](2-) catalyst in aqueous solution occurs through a direct oxidative addition of the C-H bond, in a single step, with an activation free energy of 25.2 kcal mol(-1), as the electrophilic addition pathway leads to the formation of a σ-methane intermediate that rapidly undergoes decomposition. The inclusion of long-range solvent effects with polarizable continuum model does not change the activation energies computed at the B3LYP/SBKJC/cc-pVDZ/EFP level of theory significantly, indicating that the large EFP water cluster used, obtained from Monte Carlo simulations and analysis of the center-of-mass radial pair distribution function, captures the most important solvent effects.

  11. Contexts, Systems and Modalities: A New Ontology for Quantum Mechanics

    Science.gov (United States)

    Auffèves, Alexia; Grangier, Philippe

    2016-02-01

    In this article we present a possible way to make usual quantum mechanics fully compatible with physical realism, defined as the statement that the goal of physics is to study entities of the natural world, existing independently from any particular observer's perception, and obeying universal and intelligible rules. Rather than elaborating on the quantum formalism itself, we propose a new quantum ontology, where physical properties are attributed jointly to the system, and to the context in which it is embedded. In combination with a quantization principle, this non-classical definition of physical reality sheds new light on counter-intuitive features of quantum mechanics such as the origin of probabilities, non-locality, and the quantum-classical boundary.

  12. Quantum mechanical wavefunction: visualization at undergraduate level

    Science.gov (United States)

    Chhabra, Mahima; Das, Ritwick

    2017-01-01

    Quantum mechanics (QM) forms the most crucial ingredient of modern-era physical science curricula at undergraduate level. The abstract ideas involved in QM related concepts pose a challenge towards appropriate visualization as a consequence of their counter-intuitive nature and lack of experiment-assisted visualization tools. At the heart of the quantum mechanical formulation lies the concept of ‘wavefunction’, which forms the basis for understanding the behavior of physical systems. At undergraduate level, the concept of ‘wavefunction’ is introduced in an abstract framework using mathematical tools and therefore opens up an enormous scope for alternative conceptions and erroneous visualization. The present work is an attempt towards exploring the visualization models constructed by undergraduate students for appreciating the concept of ‘wavefunction’. We present a qualitative analysis of the data obtained from administering a questionnaire containing four visualization based questions on the topic of ‘wavefunction’ to a group of ten undergraduate-level students at an institute in India which excels in teaching and research of basic sciences. Based on the written responses, all ten students were interviewed in detail to unravel the exact areas of difficulty in visualization of ‘wavefunction’. The outcome of present study not only reveals the gray areas in students’ conceptualization, but also provides a plausible route to address the issues at the pedagogical level within the classroom.

  13. On Time. 6b: Quantum Mechanical Time

    CERN Document Server

    Raju, C K

    2008-01-01

    The existence of small amounts of advanced radiation, or a tilt in the arrow of time, makes the basic equations of physics mixed-type functional differential equations. The novel features of such equations point to a microphysical structure of time. This corresponds to a change of logic at the microphysical level. We show that the resulting logic is a quantum logic. This provides a natural and rigorous explanation of quantum interference. This structured-time interpretation of quantum mechanics is briefly compared with various other interpretations of q.m.

  14. Computations in quantum mechanics made easy

    Science.gov (United States)

    Korsch, H. J.; Rapedius, K.

    2016-09-01

    Convenient and simple numerical techniques for performing quantum computations based on matrix representations of Hilbert space operators are presented and illustrated by various examples. The applications include the calculations of spectral and dynamical properties for one-dimensional and two-dimensional single-particle systems as well as bosonic many-particle and open quantum systems. Due to their technical simplicity these methods are well suited as a tool for teaching quantum mechanics to undergraduates and graduates. Explicit implementations of the presented numerical methods in Matlab are given.

  15. The canonical connection in quantum mechanics

    CERN Document Server

    Lévai, Peter; Tsutsui, I; Levay, Peter; McMullan, David; Tsutsui, Izumi

    1995-01-01

    In this paper we investigate the form of induced gauge fields that arises in two types of quantum systems. In the first we consider quantum mechanics on coset spaces G/H, and argue that G-invariance is central to the emergence of the H-connection as induced gauge fields in the different quantum sectors. We then demonstrate why the same connection, now giving rise to the non-abelian generalization of Berry's phase, can also be found in systems which have slow variables taking values in such a coset space.

  16. The canonical connection in quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Levay, P. [Budapesti Mueszaki Egyetem, Budapest (Hungary); Mcmullan, D.; Tsutsui, Izumi

    1995-04-01

    In this paper we investigate the form of induced gauge fields that arises in two types of quantum systems. In the first we consider quantum mechanics on coset spaces G/H, and argue that G-invariance is central to the emergence of the H-connection as induced gauge fields in the different quantum sectors. We then demonstrate why the same connection, now giving rise to the non-abelian generalization of Berry`s phase, can also be found in systems which have slow variables taking values in such a coset space. (author).

  17. Why Quantum Mechanics is Hard to Understand

    CERN Document Server

    Bilodeau, D

    1998-01-01

    To understand the foundations of quantum mechanics, we have to think carefully about how theoretical concepts are rooted in -- and limited by -- the nature of experience, as Bohr attempted to show. Geometrical pictures of physical phenomena are favored because of their clarity. Quantum phenomena, however, do not permit them. Instead, the historical and dynamical aspects of description diverge and must be expressed in different but complementary languages. Objective historical facts are recorded in terms of objects, which necessarily have an imprecise, empirical quality. Dynamics is based on quantitative abstraction from recurring patterns. The "quantum of action" is the discontinuity between these two ways of looking at the physical world.

  18. Emergent quantum mechanics of finances

    Science.gov (United States)

    Nastasiuk, Vadim A.

    2014-06-01

    This paper is an attempt at understanding the quantum-like dynamics of financial markets in terms of non-differentiable price-time continuum having fractal properties. The main steps of this development are the statistical scaling, the non-differentiability hypothesis, and the equations of motion entailed by this hypothesis. From perspective of the proposed theory the dynamics of S&P500 index are analyzed.

  19. Fourier's Law in Quantum Mechanics

    CERN Document Server

    Seligman, Thomas H

    2010-01-01

    We derive Fourier's law for a completely coherent quantum system coupled locally to two heat baths at different temperatures. We solve the master equation to first order in the temperature difference. We show that the heat conductance can be expressed as a thermodynamic equilibrium coefficient taken at some intermediate temperature. We use that expression to show that for temperatures large compared to the mean level spacing of the system, the heat conductance is inversely proportional to the length of the system.

  20. Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate

    Directory of Open Access Journals (Sweden)

    I.A. Adejoro

    2017-09-01

    Full Text Available Theoretical studies were carried out to investigate the thermal decomposition of ethyl dithiocarbonates (xanthate using Hartree–Fock at the HF/321-G* level and the density functional method with Becke 3 Lee Yang pair DFT/(B3LYP, 6-31G*, 6-31G**, 6-31+G*, MP2 and CCSD in the ab initio method of calculation using Spartan 10. Geometric parameters, such as the bond length, bond angles, dihedral angles, heat of formation, atomic charges and vibrational frequencies, were obtained. The data were used to calculate the thermodynamics parameters, change in entropy ΔS, enthalpy change ΔH, free energy G, pre-exponential factor A, rate k at 623 K, and variation of rate k with temperatures from 498–623 K at temperature intervals of 25 K. It was observed that the values obtained are in good agreement with the experimental values for the ab initio methods, and according to Arrhenius theory, the calculated rate k increases with increasing temperature.

  1. Advanced quantum mechanics materials and photons

    CERN Document Server

    Dick, Rainer

    2012-01-01

    Advanced Quantum Mechanics: Materials and Photons is a textbook which emphasizes the importance of advanced quantum mechanics for materials science and all experimental techniques which employ photon absorption, emission, or scattering. Important aspects of introductory quantum mechanics are covered in the first seven chapters to make the subject self-contained and accessible for a wide audience. The textbook can therefore be used for advanced undergraduate courses and introductory graduate courses which are targeted towards students with diverse academic backgrounds from the Natural Sciences or Engineering. To enhance this inclusive aspect of making the subject as accessible as possible, Appendices A and B also provide introductions to Lagrangian mechanics and the covariant formulation of electrodynamics. Other special features include an introduction to Lagrangian field theory and an integrated discussion of transition amplitudes with discrete or continuous initial or final states. Once students have acquir...

  2. Quantum mechanics: why complex Hilbert space?

    Science.gov (United States)

    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).

  3. The conceptual foundations of quantum mechanics

    CERN Document Server

    Eisenbud, Leonard

    2007-01-01

    This book provides a clear and logical path to understanding what quantum mechanics is about. It will be accessible to undergraduates with minimal mathematical preparation: all that is required is an open mind, a little algebra, and a first course in undergraduate physics. Quantum mechanics is arguably the most successful physical theory. It makes predictions of incredible accuracy. It provides the structure underlying all of our electronic technology, and much of our mastery over materials. But compared with Newtonian mechanics, or even relativity, its teachings seem obscure-they have no coun

  4. The mathematical basis for deterministic quantum mechanics

    NARCIS (Netherlands)

    Hooft, G. 't

    2006-01-01

    If there exists a classical, i.e. deterministic theory underlying quantum mechanics, an explanation must be found of the fact that the Hamiltonian, which is defined to be the operator that generates evolution in time, is bounded from below. The mechanism that can produce exactly such a constraint

  5. The mathematical basis for deterministic quantum mechanics

    NARCIS (Netherlands)

    Hooft, G. 't

    2007-01-01

    If there exists a classical, i.e. deterministic theory underlying quantum mechanics, an explanation must be found of the fact that the Hamiltonian, which is defined to be the operator that generates evolution in time, is bounded from below. The mechanism that can produce exactly such a constraint is

  6. Intrinsic resonance representation of quantum mechanics

    DEFF Research Database (Denmark)

    Carioli, M.; Heller, E.J.; Møller, Klaus Braagaard

    1997-01-01

    an optimal representation, based purely on classical mechanics. ''Hidden'' constants of the motion and good actions already known to the classical mechanics are thus incorporated into the basis, leaving the quantum effects to be isolated and included by small matrix diagonalizations. This simplifies...

  7. Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity

    Directory of Open Access Journals (Sweden)

    Raimundo Dirceu de Paula Ferreira

    2011-01-01

    Full Text Available In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P and Ti (5S atoms, respectively, from the literature in combination with the (30s21p16d/[15s9p6d] basis set for the Y (3D atom, obtained by generator coordinate Hartree-Fock (GCHF method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1 of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in Cs space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties.

  8. Presenting Nonreflexive Quantum Mechanics: Formalism and Metaphysics

    CERN Document Server

    Krause, Decio

    2015-01-01

    Nonreflexive quantum mechanics is a formulation of quantum theory based on a non-classical logic termed \\ita{nonreflexive logic} (a.k.a. `non-reflexive'). In these logics, the standard notion of identity, as encapsulated in classical logic and set theories, does not hold in full. The basic aim of this kind of approach to quantum mechanics is to take seriously the claim made by some authors according to whom quantum particles are \\ita{non-individuals} in some sense, and also to take into account the fact that they may be absolutely indistinguishable (or indiscernible). The nonreflexive formulation of quantum theory assumes these features of the objects already at the level of the underlying logic, so that no use is required of symmetrization postulates or other mathematical devices that serve to pretend that the objects are indiscernible (when they are not: all objects that obey classical logic are \\ita{individuals} in a sense). Here, we present the ideas of the development of nonreflexive quantum mechanics an...

  9. Logic and probability in quantum mechanics

    CERN Document Server

    1976-01-01

    During the academic years 1972-1973 and 1973-1974, an intensive sem­ inar on the foundations of quantum mechanics met at Stanford on a regular basis. The extensive exploration of ideas in the seminar led to the org~ization of a double issue of Synthese concerned with the foundations of quantum mechanics, especially with the role of logic and probability in quantum meChanics. About half of the articles in the volume grew out of this seminar. The remaining articles have been so­ licited explicitly from individuals who are actively working in the foun­ dations of quantum mechanics. Seventeen of the twenty-one articles appeared in Volume 29 of Syn­ these. Four additional articles and a bibliography on -the history and philosophy of quantum mechanics have been added to the present volume. In particular, the articles by Bub, Demopoulos, and Lande, as well as the second article by Zanotti and myself, appear for the first time in the present volume. In preparing the articles for publication I am much indebted to ...

  10. Platinum adsorption onto graphene and oxidized graphene: A quantum mechanics study

    Energy Technology Data Exchange (ETDEWEB)

    Jafari, S.A.; Jahanshahi, M. [Nanotechnology Research Institute, School of Chemical Engineering, Babol University of Technology, Babol (Iran, Islamic Republic of); Ahangari, M. Ghorbanzadeh, E-mail: ghorbanzadeh.morteza@gmail.com [Department of Mechanical Engineering, Faculty of Engineering and Technology, University of Mazandaran, Babolsar (Iran, Islamic Republic of)

    2017-04-01

    Density functional theory based on first-principle calculations was used to examine platinum-supported oxidized graphene as a beneficial nanomaterial in terms of its catalytic activity and utility for contaminant removal and disinfecting polluted solutions in both domestic and industrial applications. The first step was to select the most appropriate available computing package to apply the supercell technique, which would provide a better representation of a large and real graphene slab. Using OpenMX was less time-consuming after we enforced a basis set for valence electrons to avoid an all-electron calculation, and this had very slight and negligible effect on the accuracy of the calculations. The OpenMX software was selected to perform forward steps of investigating changes in the properties such as adsorption energy and ground state structure of the complexes made by the adsorption of a platinum atom on the surface of pristine graphene (Pt/PG) and oxidized graphene (Pt/OG), which had the lowest adsorption energy of −5.28 eV. Moreover, we examined the effect of Pt atom adsorption on the surface and between two layers of graphene. Our results show that, there was no specific change observed in mentioned properties of Pt atom adsorption on bilayer graphene in comparison with single layer. - Highlights: • Pt adsorption on graphene and oxidized graphene was examined. • We have also considered the effect of the layered graphene on the Pt adsorption. • We first compared two different DFT calculation codes, SIESTA and OpenMX. • We then used ORCA to validate and select a suitable computation package for this study.

  11. Quantum mechanics and quantum information a guide through the quantum world

    CERN Document Server

    Fayngold, Moses

    2013-01-01

    Alongside a thorough definition of the basic concepts and their interrelations, backed by numerous examples, this textbook features a rare discussion of the quantum information theory. It also deals with other important topics hardly found in the literature, including the Robertson-Schrodinger-relation, angle and angular momentum uncertainties, interaction-free measurements, and the limitations of the no-cloning theorem With its interpretations of quantum mechanics and its discussions of quantum computing, this book is poised to become the standard textbook for advanced undergraduate and beginning graduate quantum mechanics courses and as an essential reference for physics students and physics professionals.

  12. Insights into Teaching Quantum Mechanics in Secondary and Lower Undergraduate Education

    Science.gov (United States)

    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…

  13. N = 4 Superconformal Quantum Mechanics in One Dimension and Its Algebraic Structure

    Institute of Scientific and Technical Information of China (English)

    RUAN Dong; GUO Hao; SUN Hong-Zhou

    2002-01-01

    N = 4 superconformal quantum mechanics of nonrelativistic particles in the typical 1/x2-potentials, which holds not only supersymmetry but also dynamical conformal symmetry, is studied. The corresponding superconformal quantum mechanical algebra, which contains supersymmetric quantum mechanical algebra with four supercharges and conformal algebra as subalgebras, and its two canonical group chains are established.

  14. Quantum Mechanics as Quantum Information (and only a little more)

    CERN Document Server

    Fuchs, C

    2002-01-01

    In this paper, I try once again to cause some good-natured trouble. The issue remains, when will we ever stop burdening the taxpayer with conferences devoted to the quantum foundations? The suspicion is expressed that no end will be in sight until a means is found to reduce quantum theory to two or three statements of crisp physical (rather than abstract, axiomatic) significance. In this regard, no tool appears better calibrated for a direct assault than quantum information theory. Far from a strained application of the latest fad to a time-honored problem, this method holds promise precisely because a large part--but not all--of the structure of quantum theory has always concerned information. It is just that the physics community needs reminding. This paper, though taking quant-ph/0106166 as its core, corrects one mistake and offers several observations beyond the previous version. In particular, I identify one element of quantum mechanics that I would not label a subjective term in the theory--it is the in...

  15. Reciprocal relativity of noninertial frames: quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Low, Stephen G [4301 Avenue D, Austin, Texas, 78751 (United States)

    2007-04-06

    Noninertial transformations on time-position-momentum-energy space {l_brace}t, q, p, e{r_brace} with invariant Born-Green metric ds{sup 2} = -dt{sup 2} + 1/c{sup 2} dq{sup 2} + 1/b{sup 2} (dp{sup 2} = 1/c{sup 2} de{sup 2}) and the symplectic metric -de and dt + dp and dq are studied. This U 1,3) group of transformations contains the Lorentz group as the inertial special case and, in the limit of small forces and velocities, reduces to the expected Hamilton transformations leaving invariant the symplectic metric and the nonrelativistic line element ds{sup 2} -dt{sup 2}. The U(1,3) transformations bound relative velocities by c and relative forces by b. Spacetime is no longer an invariant subspace but is relative to noninertial observer frames. In the limit of b {yields} {infinity}, spacetime is invariant. Born was lead to the metric by a concept of reciprocity between position and momentum degrees of freedom and for this reason we call this reciprocal relativity. For large b, such effects will almost certainly only manifest in a quantum regime. Wigner showed that special relativistic quantum mechanics follows from the projective representations of the inhomogeneous Lorentz group. Projective representations of a Lie group are equivalent to the unitary representations of its central extension. The same method of projective representations for the inhomogeneous U(1,3) group is used to define the quantum theory in the noninertial case. The central extension of the inhomogeneous U(1,3) group is the cover of the quaplectic group Q(1,3) U(1,3) x{sub s} H(4), H(4) is the Weyl-Heisenberg group. The H(4) group, and the associated Heisenberg commutation relations central to quantum mechanics, results directly from requiring projective representations. A set of second-order wave equations result from the representations of the Casimir operators.

  16. The cellular automaton interpretation of quantum mechanics

    CERN Document Server

    't Hooft, Gerard

    2016-01-01

    This book presents the deterministic view of quantum mechanics developed by Nobel Laureate Gerard 't Hooft. Dissatisfied with the uncomfortable gaps in the way conventional quantum mechanics meshes with the classical world, 't Hooft has revived the old hidden variable ideas, but now in a much more systematic way than usual. In this, quantum mechanics is viewed as a tool rather than a theory. The book presents examples of models that are classical in essence, but can be analysed by the use of quantum techniques, and argues that even the Standard Model, together with gravitational interactions, might be viewed as a quantum mechanical approach to analysing a system that could be classical at its core. He shows how this approach, even though it is based on hidden variables, can be plausibly reconciled with Bell's theorem, and how the usual objections voiced against the idea of ‘superdeterminism' can be overcome, at least in principle. This framework elegantly explains - and automatically cures - the problems of...

  17. Multichannel framework for singular quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Camblong, Horacio E., E-mail: camblong@usfca.edu [Department of Physics and Astronomy, University of San Francisco, San Francisco, CA 94117-1080 (United States); Epele, Luis N., E-mail: epele@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); Fanchiotti, Huner, E-mail: huner@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); García Canal, Carlos A., E-mail: garcia@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); Ordóñez, Carlos R., E-mail: ordonez@uh.edu [Department of Physics, University of Houston, Houston, TX 77204-5506 (United States)

    2014-01-15

    A multichannel S-matrix framework for singular quantum mechanics (SQM) subsumes the renormalization and self-adjoint extension methods and resolves its boundary-condition ambiguities. In addition to the standard channel accessible to a distant (“asymptotic”) observer, one supplementary channel opens up at each coordinate singularity, where local outgoing and ingoing singularity waves coexist. The channels are linked by a fully unitary S-matrix, which governs all possible scenarios, including cases with an apparent nonunitary behavior as viewed from asymptotic distances. -- Highlights: •A multichannel framework is proposed for singular quantum mechanics and analogues. •The framework unifies several established approaches for singular potentials. •Singular points are treated as new scattering channels. •Nonunitary asymptotic behavior is subsumed in a unitary multichannel S-matrix. •Conformal quantum mechanics and the inverse quartic potential are highlighted.

  18. Non-locality beyond quantum mechanics

    CERN Document Server

    Popescu, Sandu

    2010-01-01

    Quantum mechanics is, without any doubt, a tremendously successful theory: it started by explaining black-body radiation and the photoelectric effect, it explained the spectra of atoms, and then went on to explain chemical bonds, the structure of atoms and of the atomic nucleus, the properties of crystals and the elementary particles, and a myriad of other phenomena. Yet it is safe to say that we still lack a deep understanding of quantum mechanics – surprising and even puzzling new effects continue to be discovered with regularity. That we are surprised and puzzled is the best sign that we still don't understand; however, the veil over the mysteries of quantum mechanics is starting to lift a little.

  19. Holism, Physical Theories and Quantum Mechanics

    CERN Document Server

    Seevinck, M P

    2004-01-01

    Motivated by the question what it is that makes quantum mechanics a holistic theory (if so), I try to define for general physical theories what we mean by `holism'. I propose an operational criterion to decide whether or not a physical theory is holistic, namely: a physical theory is holistic if and only if some determination (measurement) of the global properties in the theory which can be determined by global measurements, can not be implemented by local operations and classical communication. This approach is contrasted with the well known approaches to holism in terms of supervenience. I will argue that the latter have a limited scope and need to be extended using the criterion for holism proposed here in order to satisfactory address the issue for physical theories. I formalize this criterion for classical particle physics and Bohmian mechanics as represented on a Cartesian phase and configuration space, and for quantum mechanics (in the orthodox interpretation) using the formalism of general quantum ope...

  20. Numerical Studies of Quantum Turbulence

    Science.gov (United States)

    Tsubota, Makoto; Fujimoto, Kazuya; Yui, Satoshi

    2017-09-01

    We review numerical studies of quantum turbulence. Quantum turbulence is currently one of the most important problems in low temperature physics and is actively studied for superfluid helium and atomic Bose-Einstein condensates. A key aspect of quantum turbulence is the dynamics of condensates and quantized vortices. The dynamics of quantized vortices in superfluid helium are described by the vortex filament model, while the dynamics of condensates are described by the Gross-Pitaevskii model. Both of these models are nonlinear, and the quantum turbulent states of interest are far from equilibrium. Hence, numerical studies have been indispensable for studying quantum turbulence. In fact, numerical studies have contributed to revealing the various problems of quantum turbulence. This article reviews the recent developments in numerical studies of quantum turbulence. We start with the motivation and the basics of quantum turbulence and invite readers to the frontier of this research. Though there are many important topics in the quantum turbulence of superfluid helium, this article focuses on inhomogeneous quantum turbulence in a channel, which has been motivated by recent visualization experiments. Atomic Bose-Einstein condensates are a modern issue in quantum turbulence, and this article reviews a variety of topics in the quantum turbulence of condensates, e.g., two-dimensional quantum turbulence, weak wave turbulence, turbulence in a spinor condensate, some of which have not been addressed in superfluid helium and paves the novel way for quantum turbulence researches. Finally, we discuss open problems.

  1. Supersymmetric quantum mechanics and Painleve equations

    CERN Document Server

    Bermudez, David

    2013-01-01

    In these lecture notes we shall study first the supersymmetric quantum mechanics (SUSY QM), specially when applied to the harmonic and radial oscillators. In addition, we will define the polynomial Heisenberg algebras (PHA), and we will study the general systems ruled by them: for zero and first order we obtain the harmonic and radial oscillators, respectively; for second and third order PHA the potential is determined by solutions to Painleve IV (PIV) and Painleve V (PV) equations. Taking advantage of this connection, later on we will find solutions to PIV and PV equations expressed in terms of confluent hypergeometric functions. Furthermore, we will classify them into several solution hierarchies, according to the specific special functions they are connected with.

  2. Gallilei covariant quantum mechanics in electromagnetic fields

    Directory of Open Access Journals (Sweden)

    H. E. Wilhelm

    1985-01-01

    Full Text Available A formulation of the quantum mechanics of charged particles in time-dependent electromagnetic fields is presented, in which both the Schroedinger equation and wave equations for the electromagnetic potentials are Galilei covariant, it is shown that the Galilean relativity principle leads to the introduction of the electromagnetic substratum in which the matter and electromagnetic waves propagate. The electromagnetic substratum effects are quantitatively significant for quantum mechanics in reference frames, in which the substratum velocity w is in magnitude comparable with the velocity of light c. The electromagnetic substratum velocity w occurs explicitly in the wave equations for the electromagnetic potentials but not in the Schroedinger equation.

  3. An Axiomatic Basis for Quantum Mechanics

    Science.gov (United States)

    Cassinelli, Gianni; Lahti, Pekka

    2016-10-01

    In this paper we use the framework of generalized probabilistic theories to present two sets of basic assumptions, called axioms, for which we show that they lead to the Hilbert space formulation of quantum mechanics. The key results in this derivation are the co-ordinatization of generalized geometries and a theorem of Solér which characterizes Hilbert spaces among the orthomodular spaces. A generalized Wigner theorem is applied to reduce some of the assumptions of Solér's theorem to the theory of symmetry in quantum mechanics. Since this reduction is only partial we also point out the remaining open questions.

  4. Emergence of Quantum Mechanics from a Sub-Quantum Statistical Mechanics

    Science.gov (United States)

    Grössing, Gerhard

    2015-10-01

    A research program within the scope of theories on "Emergent Quantum Mechanics" is presented, which has gained some momentum in recent years. Via the modeling of a quantum system as a non-equilibrium steady-state maintained by a permanent throughput of energy from the zero-point vacuum, the quantum is considered as an emergent system. We implement a specific "bouncer-walker" model in the context of an assumed sub-quantum statistical physics, in analogy to the results of experiments by Couder and Fort on a classical wave-particle duality. We can thus give an explanation of various quantum mechanical features and results on the basis of a "21st century classical physics", such as the appearance of Planck's constant, the Schrödinger equation, etc. An essential result is given by the proof that averaged particle trajectories' behaviors correspond to a specific type of anomalous diffusion termed "ballistic" diffusion on a sub-quantum level...

  5. A new introductory quantum mechanics curriculum

    Science.gov (United States)

    Kohnle, Antje; Bozhinova, Inna; Browne, Dan; Everitt, Mark; Fomins, Aleksejs; Kok, Pieter; Kulaitis, Gytis; Prokopas, Martynas; Raine, Derek; Swinbank, Elizabeth

    2014-01-01

    The Institute of Physics New Quantum Curriculum consists of freely available online learning and teaching materials (quantumphysics.iop.org) for a first course in university quantum mechanics starting from two-level systems. This approach immediately immerses students in inherently quantum-mechanical aspects by focusing on experiments that have no classical explanation. It allows from the start a discussion of the interpretive aspects of quantum mechanics and quantum information theory. This paper gives an overview of the resources available from the IOP website. The core text includes around 80 articles which are co-authored by leading experts, arranged in themes, and can be used flexibly to provide a range of alternative approaches. Many of the articles include interactive simulations with accompanying activities and problem sets that can be explored by students to enhance their understanding. Much of the linear algebra needed for this approach is included in the resource. Solutions to activities are available to instructors. The resources can be used in a variety of ways, from being supplemental to existing courses to forming a complete programme.

  6. Combined experimental and quantum chemical study on the adsorption mechanism of phosphorous anions on the hydrotalcite surfaces

    Science.gov (United States)

    Mishima, Kenji; Zhang, Shuang; Minagawa, Sho; Kano, Naoki

    2016-08-01

    In the present work, the hydrotalcite-like compound [Mg6Al2(OH)16]CO3ṡ nH2O (shorted as MgAl-CO3) is synthesized and the adsorption of phosphorous anions, their adsorption performance on the surface of hydrotalcites, and its mechanism are analyzed. To theoretically clarify the adsorption mechanism and adsorption structures, we perform quantum chemistry calculations of reactants, locally stable states, transition states, and products among phosphorous anion, water, and hydrotalcite in a variety of pH ranges. The experimental result shows that the efficiency of phosphate removal does not depend on pH of the solution, with which the numerical results are consistent. In particular, we identify the factors of influencing the adsorption ratio in different pH ranges from the quantum chemistry calculations: the stability of locally stable states, and the energies and locations of potential barriers along the reaction pathway relative to those of the locally stable states. The results suggest that hydrotalcites synthesized in this work are suitable as sorbent materials for the adsorption and removal of phosphorous anions from aqueous solutions.

  7. Quantum Gravity and a Time Operator in Relativistic Quantum Mechanics

    CERN Document Server

    Bauer, M

    2016-01-01

    The problem of time in the quantization of gravity arises from the fact that time in Schroedinger's equation is a parameter. This sets time apart from the spatial coordinates, represented by operators in quantum mechanics (QM). Thus "time" in QM and "time" in General Relativity (GR) are seen as mutually incompatible notions. The introduction of a dy- namical time operator in relativistic quantum mechanics (RQM), that in the Heisenberg representation is also a function of the parameter t (iden- tifed as the laboratory time), prompts to examine whether it can help to solve the disfunction referred to above. In particular, its application to the conditional interpretation of the canonical quantization approach toquantum gravity is developed. 1

  8. On some hydrodynamical aspects of quantum mechanics

    CERN Document Server

    Spera, Mauro

    2009-01-01

    In this note we first set up an analogy between spin and vorticity of a perfect 2d-fluid flow, based on the Borel-Weil contruction of the irreducible unitary representations of SU(2), and looking at the Madelung-Bohm velocity attached to the ensuing spin wave functions. We also show that, in the framework of finite dimensional geometric quantum mechanics, the Schr\\"odinger velocity field on projective Hilbert space is divergence-free (being Killing with respect to the Fubini-Study metric) and fulfils the stationary Euler equation, with pressure proportional to the Hamiltonian uncertainty (squared). We explicitly compute the pressure gradient of this "Schr\\"odinger fluid" and determine its critical points. Its vorticity is also calculated and shown to depend on the spacings of the energy levels. These results follow from hydrodynamical properties of Killing vector fields valid in any (finite dimensional) Riemannian manifold, of possible independent interest.

  9. On some hydrodynamical aspects of quantum mechanics

    Science.gov (United States)

    Spera, Mauro

    2010-02-01

    In this note we first set up an analogy between spin and vorticity of a perfect 2d-fluid flow, based on the complex polynomial (i.e. Borel-Weil) realization of the irreducible unitary representations of SU(2), and looking at the Madelung-Bohm velocity attached to the ensuing spin wave functions. We also show that, in the framework of finite dimensional geometric quantum mechanics, the Schrödinger velocity field on projective Hilbert space is divergence-free (being Killing with respect to the Fubini-Study metric) and fulfils the stationary Euler equation, with pressure proportional to the Hamiltonian uncertainty (squared). We explicitly determine the critical points of the pressure of this "Schrödinger fluid", together with its vorticity, which turns out to depend on the spacings of the energy levels. These results follow from hydrodynamical properties of Killing vector fields valid in any (finite dimensional) Riemannian manifold, of possible independent interest.

  10. The Emergent Copenhagen Interpretation of Quantum Mechanics

    CERN Document Server

    Hollowood, Timothy J

    2013-01-01

    We introduce a new and conceptually simple interpretation of quantum mechanics based on reduced density matrices of sub-systems from which the standard Copenhagen interpretation emerges as an effective description of macroscopically large systems. Wave function collapse is seen to be a useful but fundamentally unnecessary piece of prudent book keeping which is only valid for macro-systems. The new interpretation lies in a class of modal interpretations in that it applies to quantum systems that interact with a much larger environment. However, we show that it does not suffer from the problems that have plagued similar modal interpretations like macroscopic superpositions and rapid flipping between macroscopically distinct states. We describe how the interpretation fits neatly together with fully quantum formulations of statistical mechanics and that a measurement process can be viewed as a process of ergodicity breaking analogous to a phase transition. The key feature of the new interpretation is that joint p...

  11. Quantum Mechanics on discrete space and time

    CERN Document Server

    Lorente, M

    2004-01-01

    We propose the assumption of quantum mechanics on a discrete space and time, which implies the modification of mathematical expressions for some postulates of quantum mechanics. In particular we have a Hilbert space where the vectors are complex functions of discrete variable. As a concrete example we develop a discrete analog of the one-dimensional quantum harmonic oscillator, using the dependence of the Wigner functions in terms of Kravchuk polynomials. In this model the position operator has a discrete spectrum given by one index of the Wigner functions, in the same way that the energy eigenvalues are given by the other matricial index. Similar picture can be made for other models where the differential equation and their solutions correspond to the continuous limit of some difference operator and orthogonal polynomial of discrete variable.

  12. Practical quantum mechanics modern tools and applications

    CERN Document Server

    Manousakis, Efstratios

    2016-01-01

    Quantum mechanics forms the foundation of all modern physics, including atomic, nuclear, and molecular physics, the physics of the elementary particles, condensed matter physics. Modern astrophysics also relies heavily on quantum mechanics. Quantum theory is needed to understand the basis for new materials, new devices, the nature of light coming from stars, the laws which govern the atomic nucleus, and the physics of biological systems. As a result the subject of this book is a required course for most physics graduate students. While there are many books on the subject, this book targets specifically graduate students and it is written with modern advances in various fields in mind. Many examples treated in the various chapters as well as the emphasis of the presentation in the book are designed from the perspective of such problems. For example, the book begins by putting the Schrodinger equation on a spatial discrete lattice and the continuum limit is also discussed, inspired by Hamiltonian lattice gauge ...

  13. Using quantum mechanics to synthesize electronic devices

    Science.gov (United States)

    Schmidt, Petra; Levi, Anthony

    2005-03-01

    Adaptive quantum design [1] has been used to explore the possibility of creating new classes of electronic semiconductor devices. We show how non-equilibrium electron transmission through a synthesized conduction band potential profile can be used to obtain a desired current - voltage characteristic. We illustrate our methodology by designing a two-terminal linear resistive element in which current is limited by quantum mechanical transmission through a potential profile and power is dissipated non-locally in the electrodes. As electronic devices scale to dimensions in which the physics of operation is dominated by quantum mechanical effects, classical designs fail to deliver the desired functionality. Our device synthesis approach is a way to realize device functionality that may not otherwise be achieved. [1] Y.Chen, R.Yu, W.Li, O.Nohadani, S.Haas, A.F.J. Levi, Journal of Applied Physics, Vol.94, No.9, p6065, 2003

  14. A Study of Quantum Algorithms and Quantum Cryptography

    OpenAIRE

    小柴, 健史

    2007-01-01

    This report describes properties of basic cryptographic primitives (quantum public-key cryptosystmes and quantum one-way functions) in the quantum world where quantum computers are available. Some quantum public-key cryptosystems have already proposed. However, the security requirements for quantum public-key cryptosystems are not studied well. We propose several security notions for quantum public-key cryptosystems and discuss relation among them. In the classical setting, the notion of one-...

  15. Applications of computational quantum mechanics

    Science.gov (United States)

    Temel, Burcin

    This original research dissertation is composed of a new numerical technique based on Chebyshev polynomials that is applied on scattering problems, a phenomenological kinetics study for CO oxidation on RuO2 surface, and an experimental study on methanol coupling with doped metal oxide catalysts. Minimum Error Method (MEM), a least-squares minimization method, provides an efficient and accurate alternative to solve systems of ordinary differential equations. Existing methods usually utilize matrix methods which are computationally costful. MEM, which is based on the Chebyshev polynomials as a basis set, uses the recursion relationships and fast Chebyshev transforms which scale as O(N). For large basis set calculations this provides an enormous computational efficiency in the calculations. Chebyshev polynomials are also able to represent non-periodic problems very accurately. We applied MEM on elastic and inelastic scattering problems: it is more efficient and accurate than traditionally used Kohn variational principle, and it also provides the wave function in the interaction region. Phenomenological kinetics (PK) is widely used in industry to predict the optimum conditions for a chemical reaction. PK neglects the fluctuations, assumes no lateral interactions, and considers an ideal mix of reactants. The rate equations are tested by fitting the rate constants to the results of the experiments. Unfortunately, there are numerous examples where a fitted mechanism was later shown to be erroneous. We have undertaken a thorough comparison between the phenomenological equations and the results of kinetic Monte Carlo (KMC) simulations performed on the same system. The PK equations are qualitatively consistent with the KMC results but are quantitatively erroneous as a result of interplays between the adsorption and desorption events. The experimental study on methanol coupling with doped metal oxide catalysts demonstrates the doped metal oxides as a new class of catalysts

  16. Quantum Mechanical Nature in Liquid NMR Quantum Computing

    Institute of Scientific and Technical Information of China (English)

    LONG Gui-Lu; YAN Hai-Yang; LI Yan-Song; TU Chang-Cun; ZHU Sheng-Jiang; RUAN Dong; SUN Yang; TAO Jia-Xun; CHEN Hao-Ming

    2002-01-01

    The quantum nature of bulk ensemble NMR quantum computing the center of recent heated debate,is addressed. Concepts of the mixed state and entanglement are examined, and the data in a two-qubit liquid NMRquantum computation are analyzed. The main points in this paper are: i) Density matrix describes the "state" of anaverage particle in an ensemble. It does not describe the state of an individual particle in an ensemble; ii) Entanglementis a property of the wave function of a microscopic particle (such as a molecule in a liquid NMR sample), and separabilityof the density matrix cannot be used to measure the entanglement of mixed ensemble; iii) The state evolution in bulk-ensemble NMRquantum computation is quantum-mechanical; iv) The coefficient before the effective pure state densitymatrix, e, is a measure of the simultaneity of the molecules in an ensemble. It reflects the intensity of the NMR signaland has no significance in quantifying the entanglement in the bulk ensemble NMR system. The decomposition of thedensity matrix into product states is only an indication that the ensemble can be prepared by an ensemble with theparticles unentangled. We conclude that effective-pure-state NMR quantum computation is genuine, not just classicalsimulations.

  17. Emerging interpretations of quantum mechanics and recent progress in quantum measurement

    Science.gov (United States)

    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).

  18. Riemann hypothesis and quantum mechanics

    Science.gov (United States)

    Planat, Michel; Solé, Patrick; Omar, Sami

    2011-04-01

    In their 1995 paper, Jean-Benoît Bost and Alain Connes (BC) constructed a quantum dynamical system whose partition function is the Riemann zeta function ζ(β), where β is an inverse temperature. We formulate Riemann hypothesis (RH) as a property of the low-temperature Kubo-Martin-Schwinger (KMS) states of this theory. More precisely, the expectation value of the BC phase operator can be written as \\phi _{\\beta }(q)=N_{q-1}^{\\beta -1} \\psi _{\\beta -1}(N_q), where Nq = ∏qk = 1pk is the primorial number of order q and ψb is a generalized Dedekind ψ function depending on one real parameter b as \\psi _b (q)=q \\prod _{p \\in {P,}p \\vert q}\\frac{1-1/p^b}{1-1/p}. Fix a large inverse temperature β > 2. The RH is then shown to be equivalent to the inequality N_q |\\phi _\\beta (N_q)|\\zeta (\\beta -1) \\gt e^\\gamma log log N_q, for q large enough. Under RH, extra formulas for high-temperature KMS states (1.5 < β < 2) are derived. 'Number theory is not pure Mathematics. It is the Physics of the world of Numbers.' Alf van der Poorten

  19. A new exact quantum mechanical propagator

    NARCIS (Netherlands)

    Wiegel, F.W.; Andel, van P.W.

    1987-01-01

    The authors derive a closed-form expression for the time-dependent propagator for a quantum mechanical particle which is subject to an external force which is the sum of (i) a reflecting half-plane barrier with a straight edge, and (ii) a harmonic force pointing towards a point of the edge. This new

  20. Student Difficulties with Quantum Mechanics Formalism

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    We discuss student difficulties in distinguishing between the physical space and Hilbert space and difficulties related to the Time-independent Schroedinger equation and measurements in quantum mechanics. These difficulties were identified by administering written surveys and by conducting individual interviews with students.

  1. Spin & Statistics in Nonrelativistic Quantum Mechanics, II

    CERN Document Server

    Kuckert, B; Kuckert, Bernd; Mund, Jens

    2004-01-01

    Recently a sufficient and necessary condition for Pauli's spin- statistics connection in nonrelativistic quantum mechanics has been established [quant-ph/0208151]. The two-dimensional part of this result is extended to n-particle systems and reformulated and further simplified in a more geometric language.

  2. Holism, physical theories and quantum mechanics

    Science.gov (United States)

    Seevinck, M. P.

    Motivated by the question what it is that makes quantum mechanics a holistic theory (if so), I try to define for general physical theories what we mean by `holism'. For this purpose I propose an epistemological criterion to decide whether or not a physical theory is holistic, namely: a physical theory is holistic if and only if it is impossible in principle to infer the global properties, as assigned in the theory, by local resources available to an agent. I propose that these resources include at least all local operations and classical communication. This approach is contrasted with the well-known approaches to holism in terms of supervenience. The criterion for holism proposed here involves a shift in emphasis from ontology to epistemology. I apply this epistemological criterion to classical physics and Bohmian mechanics as represented on a phase and configuration space respectively, and for quantum mechanics (in the orthodox interpretation) using the formalism of general quantum operations as completely positive trace non-increasing maps. Furthermore, I provide an interesting example from which one can conclude that quantum mechanics is holistic in the above mentioned sense, although, perhaps surprisingly, no entanglement is needed.

  3. Quantum mechanics in finite dimensional Hilbert space

    CERN Document Server

    de la Torre, A C

    2002-01-01

    The quantum mechanical formalism for position and momentum of a particle in a one dimensional cyclic lattice is constructively developed. Some mathematical features characteristic of the finite dimensional Hilbert space are compared with the infinite dimensional case. The construction of an unbiased basis for state determination is discussed.

  4. Chlorination of N-methylacetamide and amide-containing pharmaceuticals. Quantum-chemical study of the reaction mechanism.

    Science.gov (United States)

    Šakić, Davor; Šonjić, Pavica; Tandarić, Tana; Vrček, Valerije

    2014-03-27

    Chlorination of amides is of utmost importance in biochemistry and environmental chemistry. Despite the huge body of data, the mechanism of reaction between amides and hypochlorous acid in aqueous environment remains unclear. In this work, the three different reaction pathways for chlorination of N-methylacetamide by HOCl have been considered: the one-step N-chlorination of the amide, the chlorination via O-chlorinated intermediate, and the N-chlorination of the iminol intermediate. The high-level quantum chemical G3B3 composite procedure, double-hybrid B2-PLYPD, B2K-PLYP methods, and global hybrid M06-2X and BMK methods have been employed. The calculated energy barriers have been compared to the experimental value of ΔG(#)298 ≈ 87 kJ/mol, which corresponds to reaction rate constant k(r) ≈ 0.0036 M(-1) s(-1). Only the mechanism in which the iminol form of N-methylacetamide reacts with HOCl is consistent (ΔG(#)298 = 87.3 kJ/mol at G3B3 level) with experimental results. The analogous reaction mechanism has been calculated as the most favorable pathway in the chlorination of small-sized amides and amide-containing pharmaceuticals: carbamazepine, acetaminophen, and phenytoin. We conclude that the formation of the iminol intermediate followed by its reaction with HOCl is the general mechanism of N-chlorination for a vast array of amides.

  5. Advances in quantum mechanics contemporary trends and open problems

    CERN Document Server

    Dell'Antonio, Gianfausto

    2017-01-01

    This volume collects recent contributions on the contemporary trends in the mathematics of quantum mechanics, and more specifically in mathematical problems arising in quantum many-body dynamics, quantum graph theory, cold atoms, unitary gases, with particular emphasis on the developments of the specific mathematical tools needed, including: linear and non-linear Schrödinger equations, topological invariants, non-commutative geometry, resonances and operator extension theory, among others. Most of contributors are international leading experts or respected young researchers in mathematical physics, PDE, and operator theory. All their material is the fruit of recent studies that have already become a reference in the community. Offering a unified perspective of the mathematics of quantum mechanics, it is a valuable resource for researchers in the field.

  6. Interactive Quantum Mechanics Quantum Experiments on the Computer

    CERN Document Server

    Brandt, S; Dahmen, H.D

    2011-01-01

    Extra Materials available on extras.springer.com INTERACTIVE QUANTUM MECHANICS allows students to perform their own quantum-physics experiments on their computer, in vivid 3D color graphics. Topics covered include: •        harmonic waves and wave packets, •        free particles as well as bound states and scattering in various potentials in one and three dimensions (both stationary and time dependent), •        two-particle systems, coupled harmonic oscillators, •        distinguishable and indistinguishable particles, •        coherent and squeezed states in time-dependent motion, •        quantized angular momentum, •        spin and magnetic resonance, •        hybridization. For the present edition the physics scope has been widened appreciably. Moreover, INTERQUANTA can now produce user-defined movies of quantum-mechanical situations. Movies can be viewed directly and also be saved to be shown later in any browser. Sections on spec...

  7. Quantum mechanical coherence, resonance, and mind

    Energy Technology Data Exchange (ETDEWEB)

    Stapp, H.P.

    1995-03-26

    Norbert Wiener and J.B.S. Haldane suggested during the early thirties that the profound changes in our conception of matter entailed by quantum theory opens the way for our thoughts, and other experiential or mind-like qualities, to play a role in nature that is causally interactive and effective, rather than purely epiphenomenal, as required by classical mechanics. The mathematical basis of this suggestion is described here, and it is then shown how, by giving mind this efficacious role in natural process, the classical character of our perceptions of the quantum universe can be seen to be a consequence of evolutionary pressures for the survival of the species.

  8. Global and Local Horizon Quantum Mechanics

    CERN Document Server

    Casadio, R; Giusti, A

    2016-01-01

    Horizons are classical causal structures that arise in systems with sharply defined energy and corresponding gravitational radius. A global gravitational radius operator can be introduced for a static and spherically symmetric quantum mechanical matter state by lifting the classical "Hamiltonian" constraint that relates the gravitational radius to the ADM mass, thus giving rise to a "horizon wave-function". This minisuperspace-like formalism is shown here to be able to consistently describe also the local gravitational radius related to the Misner-Sharp mass function of the quantum source, provided its energy spectrum is determine by spatially localised modes.

  9. Quantum mechanics of 4-derivative theories

    Energy Technology Data Exchange (ETDEWEB)

    Salvio, Alberto [Universidad Autonoma de Madrid and Instituto de Fisica Teorica IFT-UAM/CSIC, Departamento de Fisica Teorica, Madrid (Spain); Strumia, Alessandro [Dipartimento di Fisica, Universita di Pisa (Italy); CERN, Theory Division, Geneva (Switzerland); INFN, Pisa (Italy)

    2016-04-15

    A renormalizable theory of gravity is obtained if the dimension-less 4-derivative kinetic term of the graviton, which classically suffers from negative unbounded energy, admits a sensible quantization. We find that a 4-derivative degree of freedom involves a canonical coordinate with unusual time-inversion parity, and that a correspondingly unusual representation must be employed for the relative quantum operator. The resulting theory has positive energy eigenvalues, normalizable wavefunctions, unitary evolution in a negative-norm configuration space. We present a formalism for quantum mechanics with a generic norm. (orig.)

  10. Quantum mechanical coherence, resonance, and mind

    CERN Document Server

    Stapp, Henry P

    1995-01-01

    Norbert Wiener and J.B.S. Haldane suggested during the early thirties that the profound changes in our conception of matter entailed by quantum theory opens the way for our thoughts, and other experiential or mind-like qualities, to play a role in nature that is causally interactive and effective, rather than purely epiphenomenal, as required by classical mechanics. The mathematical basis of this suggestion is described here, and it is then shown how, by giving mind this efficacious role in natural process, the classical character of our perceptions of the quantum universe can be seen to be a consequence of evolutionary pressures for the survival of the species.

  11. Global and local horizon quantum mechanics

    Science.gov (United States)

    Casadio, Roberto; Giugno, Andrea; Giusti, Andrea

    2017-02-01

    Horizons are classical causal structures that arise in systems with sharply defined energy and corresponding gravitational radius. A global gravitational radius operator can be introduced for a static and spherically symmetric quantum mechanical matter state by lifting the classical "Hamiltonian" constraint that relates the gravitational radius to the ADM mass, thus giving rise to a "horizon wave-function". This minisuperspace-like formalism is shown here to be able to consistently describe also the local gravitational radius related to the Misner-Sharp mass function of the quantum source, provided its energy spectrum is determined by spatially localised modes.

  12. Quantum mechanics of 4-derivative theories.

    Science.gov (United States)

    Salvio, Alberto; Strumia, Alessandro

    2016-01-01

    A renormalizable theory of gravity is obtained if the dimension-less 4-derivative kinetic term of the graviton, which classically suffers from negative unbounded energy, admits a sensible quantization. We find that a 4-derivative degree of freedom involves a canonical coordinate with unusual time-inversion parity, and that a correspondingly unusual representation must be employed for the relative quantum operator. The resulting theory has positive energy eigenvalues, normalizable wavefunctions, unitary evolution in a negative-norm configuration space. We present a formalism for quantum mechanics with a generic norm.

  13. Neutrino oscillations: Quantum mechanics vs. quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Akhmedov, Evgeny Kh.; Kopp, Joachim

    2010-01-01

    A consistent description of neutrino oscillations requires either the quantum-mechanical (QM) wave packet approach or a quantum field theoretic (QFT) treatment. We compare these two approaches to neutrino oscillations and discuss the correspondence between them. In particular, we derive expressions for the QM neutrino wave packets from QFT and relate the free parameters of the QM framework, in particular the effective momentum uncertainty of the neutrino state, to the more fundamental parameters of the QFT approach. We include in our discussion the possibilities that some of the neutrino's interaction partners are not detected, that the neutrino is produced in the decay of an unstable parent particle, and that the overlap of the wave packets of the particles involved in the neutrino production (or detection) process is not maximal. Finally, we demonstrate how the properly normalized oscillation probabilities can be obtained in the QFT framework without an ad hoc normalization procedure employed in the QM approach.

  14. Computational methods to study the structure and dynamics of biomolecules and biomolecular processes from bioinformatics to molecular quantum mechanics

    CERN Document Server

    2014-01-01

    Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over t...

  15. A mathematical theory for deterministic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Hooft, Gerard ' t [Institute for Theoretical Physics, Utrecht University (Netherlands); Spinoza Institute, Postbox 80.195, 3508 TD Utrecht (Netherlands)

    2007-05-15

    Classical, i.e. deterministic theories underlying quantum mechanics are considered, and it is shown how an apparent quantum mechanical Hamiltonian can be defined in such theories, being the operator that generates evolution in time. It includes various types of interactions. An explanation must be found for the fact that, in the real world, this Hamiltonian is bounded from below. The mechanism that can produce exactly such a constraint is identified in this paper. It is the fact that not all classical data are registered in the quantum description. Large sets of values of these data are assumed to be indistinguishable, forming equivalence classes. It is argued that this should be attributed to information loss, such as what one might suspect to happen during the formation and annihilation of virtual black holes. The nature of the equivalence classes follows from the positivity of the Hamiltonian. Our world is assumed to consist of a very large number of subsystems that may be regarded as approximately independent, or weakly interacting with one another. As long as two (or more) sectors of our world are treated as being independent, they all must be demanded to be restricted to positive energy states only. What follows from these considerations is a unique definition of energy in the quantum system in terms of the periodicity of the limit cycles of the deterministic model.

  16. Bohmian mechanics and quantum theory an appraisal

    CERN Document Server

    Goldstein, Sheldon; Cushing, James T

    1996-01-01

    We are often told that quantum phenomena demand radical revisions of our scientific world view and that no physical theory describing well defined objects, such as particles described by their positions, evolving in a well defined way, let alone deterministically, can account for such phenomena. The great majority of physicists continue to subscribe to this view, despite the fact that just such a deterministic theory, accounting for all of the phe­ nomena of nonrelativistic quantum mechanics, was proposed by David Bohm more than four decades ago and has arguably been around almost since the inception of quantum mechanics itself. Our purpose in asking colleagues to write the essays for this volume has not been to produce a Festschrift in honor of David Bohm (worthy an undertaking as that would have been) or to gather together a collection of papers simply stating uncritically Bohm's views on quantum mechanics. The central theme around which the essays in this volume are arranged is David Bohm's vers...

  17. Simulation with quantum mechanics/molecular mechanics for drug discovery.

    Science.gov (United States)

    Barbault, Florent; Maurel, François

    2015-10-01

    Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.

  18. On the missing axiom of Quantum Mechanics

    CERN Document Server

    D'Ariano, G M

    2005-01-01

    Quantum Non Locality, ruling out an epistemic interpretation of quantum probabilities for an ontic one, elevates Quantum Mechanics to the level of a Theory of Knowledge. In such context the superposition principle becomes an unacceptable extrinsic axiom of non "gnoseological" nature. We are thus lead to seek a purely operational axiomatization that supersedes the current mathematical one based on Hilbert spaces, with the purpose of deriving the latter from the former. In the present work I present a set of axioms for a general operational approach, based on a general definition of "experiment". As we will see, this starting point logically entails a sequel of notions [state, conditional state, local state, pure state, faithful state, instrument, propensity (i.e. "effect"), dynamical and informational equivalence, dynamical and informational compatibility, predictability, discriminability, programmability, locality, a-causality, rank of the state, maximally chaotic state, maximally entangled state, information...

  19. Theoretical physics 6 quantum mechanics : basics

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This textbook offers a clear and comprehensive introduction to the basics of quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the physical understanding further on to quantized states. The first part of the book introduces wave equations while exploring the Schrödinger equation and the hydrogen atom. More complex themes are covered in the second part of the book, which describes the Dirac formulism of quantum mechanics. Ideally suited to undergraduate students with some grounding in classical mechanics and electrodynamics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this...

  20. Symmetry and Covariance of Non-relativistic Quantum Mechanics

    OpenAIRE

    Omote, Minoru; kamefuchi, Susumu

    2000-01-01

    On the basis of a 5-dimensional form of space-time transformations non-relativistic quantum mechanics is reformulated in a manifestly covariant manner. The resulting covariance resembles that of the conventional relativistic quantum mechanics.

  1. Possible quantum mechanical mechanism for hepatocarcinogenesis

    Science.gov (United States)

    Torres-Vega, G.; Godina-Nava, J. J.; Morales-Peñaloza, A.; Jiménez-García, M. N.

    2012-10-01

    We describe a method to study the effects of an extremely low frequency electromagnetic field (ELF-EMF) on the development of preneoplastic lesions in experimental hepatocarcinogenesis. The method uses the dual Lanczos transformation theory to diagonalize the Liouville superoperator that describe the evolution of a radical pair. We illustrate this procedure with a simple two level system.

  2. Origin of quantum randomness in the pilot wave quantum mechanics

    OpenAIRE

    Shtanov, Yuri

    1997-01-01

    We account for the origin of the laws of quantum probabilities in the de Broglie-Bohm (pilot wave) formulation of quantum theory by considering the property of ergodicity likely to characterise the dynamics of microscopic quantum systems.

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

    Directory of Open Access Journals (Sweden)

    James W. Gauld

    2012-10-01

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

  4. Dummett vs Bell on quantum mechanics

    Science.gov (United States)

    Ben-Menahem, Yemima

    The purpose of this paper is to cast doubt on the common allegation that quantum mechanics (QM) is incompatible with realism. I argue that the results usually considered inimical to realism, notably the violation of Bells inequality, in fact play the opposite role-they support realism. The argument is not intended, however, to demonstrate realism or refute its alternatives as general metaphysical positions. It is directed specifically at the view that QM differs from classical mechanics in that, unlike classical mechanics, it is not amenable to a realist interpretation.

  5. Thermalization and its mechanism for generic isolated quantum systems.

    Science.gov (United States)

    Rigol, Marcos; Dunjko, Vanja; Olshanii, Maxim

    2008-04-17

    An understanding of the temporal evolution of isolated many-body quantum systems has long been elusive. Recently, meaningful experimental studies of the problem have become possible, stimulating theoretical interest. In generic isolated systems, non-equilibrium dynamics is expected to result in thermalization: a relaxation to states in which the values of macroscopic quantities are stationary, universal with respect to widely differing initial conditions, and predictable using statistical mechanics. However, it is not obvious what feature of many-body quantum mechanics makes quantum thermalization possible in a sense analogous to that in which dynamical chaos makes classical thermalization possible. For example, dynamical chaos itself cannot occur in an isolated quantum system, in which the time evolution is linear and the spectrum is discrete. Some recent studies even suggest that statistical mechanics may give incorrect predictions for the outcomes of relaxation in such systems. Here we demonstrate that a generic isolated quantum many-body system does relax to a state well described by the standard statistical-mechanical prescription. Moreover, we show that time evolution itself plays a merely auxiliary role in relaxation, and that thermalization instead happens at the level of individual eigenstates, as first proposed by Deutsch and Srednicki. A striking consequence of this eigenstate-thermalization scenario, confirmed for our system, is that knowledge of a single many-body eigenstate is sufficient to compute thermal averages-any eigenstate in the microcanonical energy window will do, because they all give the same result.

  6. Introduction to quantum mechanics a time-dependent perspective

    CERN Document Server

    Tannor, David J

    2007-01-01

    "Introduction to Quantum Mechanics" covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.

  7. Classical and Quantum Mechanical Motion in Magnetic Fields

    CERN Document Server

    Franklin, J

    2016-01-01

    We study the motion of a particle in a particular magnetic field configuration both classically and quantum mechanically. For flux-free radially symmetric magnetic fields defined on circular regions, we establish that particle escape speeds depend, classically, on a gauge-fixed magnetic vector potential, and demonstrate some trajectories associated with this special type of magnetic field. Then we show that some of the geometric features of the classical trajectory (perpendicular exit from the field region, trapped and escape behavior) are reproduced quantum mechanically using a numerical method that extends the norm-preserving Crank-Nicolson method to problems involving magnetic fields. While there are similarities between the classical trajectory and the position expectation value of the quantum mechanical solution, there are also differences, and we demonstrate some of these.

  8. Weyl-Wigner Formulation of Noncommutative Quantum Mechanics

    CERN Document Server

    Bastos, C; Dias, N C; Prata, J N; Bastos, Catarina; Bertolami, Orfeu; Dias, Nuno Costa; Prata, Jo\\~ao Nuno

    2006-01-01

    We address the phase space formulation of a noncommutative extension of quantum mechanics in arbitrary dimension, displaying both spatial and momentum noncommutativity. By resorting to a covariant generalization of the Weyl-Wigner transform and to the Seiberg-Witten map we construct an isomorphism between the operator and the phase space representations of the extended Heisenberg algebra. This map provides a systematic approach to derive the entire structure of noncommutative quantum mechanics in phase space. We construct the extended starproduct, Moyal bracket and propose a general definition of noncommutative states. We study the dynamical and eigenvalue equations of the theory and prove that the entire formalism is independent of the particular choice of Seiberg-Witten map. Our approach unifies and generalizes all the previous proposals for the phase space formulation of noncommutative quantum mechanics. For concreteness we rederive these proposals by restricting our formalism to some 2-dimensional spaces.

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

    Science.gov (United States)

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

    2014-06-05

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

  10. Beyond relativity and quantum mechanics: space physics

    Science.gov (United States)

    Lindner, Henry H.

    2011-09-01

    Albert Einstein imposed an observer-based epistemology upon physics. Relativity and Quantum Mechanics limit physics to describing and modeling the observer's sensations and measurements. Their "underlying reality" consists only of ideas that serve to model the observer's experience. These positivistic models cannot be used to form physical theories of Cosmic phenomena. To do this, we must again remove the observer from the center of physics. When we relate motion to Cosmic space instead of to observers and we attempt to explain the causes of Cosmic phenomena, we are forced to admit that Cosmic space is a substance. We need a new physics of space. We can begin by replacing Relativity with a modified Lorentzian-Newtonian model of spatial flow, and Quantum Mechanics with a wave-based theory of light and electrons. Space physics will require the reinterpretation of all known phenomena, concepts, and mathematical models.

  11. Challenges in Large Scale Quantum Mechanical Calculations

    CERN Document Server

    Ratcliff, Laura E; Huhs, Georg; Deutsch, Thierry; Masella, Michel; Genovese, Luigi

    2016-01-01

    During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.

  12. Events and the Ontology of Quantum Mechanics

    CERN Document Server

    Dorato, Mauro

    2015-01-01

    In the first part of the paper I argue that an ontology of events is precise, flexible and general enough so as to cover the three main alternative formulations of quantum mechanics as well as theories advocating an antirealistic view of the wave function. Since these formulations advocate a primitive ontology of entities living in four-dimensional spacetime, they are good candidates to connect that quantum image with the manifest image of the world. However, to the extent that some form of realism about the wave function is also necessary, one needs to endorse also the idea that the wave function refers to some kind of power. In the second part, I discuss some difficulties raised by the recent proposal that in Bohmian mechanics this power is holistically possessed by all the particles in the universe.

  13. Galoisian Approach to Supersymmetric Quantum Mechanics

    CERN Document Server

    Acosta-Humanez, Primitivo B

    2009-01-01

    This thesis is concerning to the Differential Galois Theory point of view of the Supersymmetric Quantum Mechanics. The main object considered here is the non-relativistic stationary Schr\\"odinger equation, specially the integrable cases in the sense of the Picard-Vessiot theory and the main algorithmic tools used here are the Kovacic algorithm and the \\emph{algebrization method} to obtain linear differential equations with rational coefficients. We analyze the Darboux transformations, Crum iterations and supersymmetric quantum mechanics with their \\emph{algebrized} versions from a Galoisian approach. Applying the algebrization method and the Kovacic's algorithm we obtain the ground state, the set of eigenvalues, eigenfunctions, the differential Galois groups and eigenrings of some Schr\\"odinger equation with potentials such as exactly solvable and shape invariant potentials. Finally, we introduce one methodology to find exactly solvable potentials: to construct other potentials, we apply the algebrization alg...

  14. Scattering and Bound States of a Deformed Quantum Mechanics

    CERN Document Server

    Ching, Chee-Leong

    2012-01-01

    We construct the exact position representation of a deformed quantum mechanics which exhibits an intrinsic maximum momentum and use it to study problems such as a particle in a box and scattering from a step potential, among others. In particular, we show that unlike usual quantum mechanics, the present deformed case delays the formation of bound states in a finite potential well. In the process we also highlight some limitations and pit-falls of low-momentum or perturbative treatments and thus resolve two puzzles occurring in the literature.

  15. Waves and Oscillations A Prelude to Quantum Mechanics

    CERN Document Server

    Smith, Walter Fox

    2010-01-01

    Waves and oscillations permeate virtually every field of current physics research, are central to chemistry, and are essential to much of engineering. Furthermore, the concepts and mathematical techniques used for serious study of waves and oscillations form the foundation for quantum mechanics. Once they have mastered these ideas in a classical context, students will be ready to focus on the challenging concepts of quantum mechanics when they encounter them, rather than struggling with techniques. This lively textbook gives a thorough grounding in complex exponentials and the key aspects of d

  16. Study of Quantum Computing

    Directory of Open Access Journals (Sweden)

    Prashant Anil Patil

    2012-04-01

    Full Text Available This paper gives the detailed information about Quantum computer, and difference between quantum computer and traditional computers, the basis of Quantum computers which are slightly similar but still different from traditional computer. Many research groups are working towards the highly technological goal of building a quantum computer, which would dramatically improve computational power for particular tasks. Quantum computer is very much use full for computation purpose in field of Science and Research. Large amount of data and information will be computed, processing, storing, retrieving, transmitting and displaying information in less time with that much of accuracy which is not provided by traditional computers.

  17. Quantum mechanics and elements of reality

    OpenAIRE

    Mohrhoff, Ulrich

    1999-01-01

    It is widely accepted that a Born probability of 1 is sufficient for the existence of a corresponding element of reality. Recently Vaidman has extended this idea to the ABL probabilities of the time-symmetrized version of quantum mechanics originated by Aharonov, Bergmann, and Lebowitz. Several authors have objected to Vaidman's time-symmetrized elements of reality without casting doubt on the widely accepted sufficiency condition for `ordinary' elements of reality. In this paper I show that ...

  18. Exceptional polynomials and SUSY quantum mechanics

    Indian Academy of Sciences (India)

    K V S Shiv Chaitanya; S Sree Ranjani; Prasanta K Panigrahi; R Radhakrishnan; V Srinivasan

    2015-07-01

    We show that for the quantum mechanical problem which admit classical Laguerre/Jacobi polynomials as solutions for the Schrödinger equations (SE), will also admit exceptional Laguerre/Jacobi polynomials as solutions having the same eigenvalues but with the ground state missing after a modification of the potential. Then, we claim that the existence of these exceptional polynomials leads to the presence of non-trivial supersymmetry.

  19. Quantum Mechanics and the Cookie Cutter Paradigm

    CERN Document Server

    Mohrhoff, U

    2000-01-01

    What has so far prevented us from decrypting quantum mechanics is the Cookie Cutter Paradigm, according to which the world's synchronic multiplicity derives from surfaces that carve up space in the manner of three-dimensional cookie cutters. This insidious notion is shown to be rooted in our neurophysiological make-up. An effort is made to liberate the physical world from this innate fallacy.

  20. Quantum mechanical theory behind "dark energy"?

    CERN Multimedia

    Colin Johnson, R

    2007-01-01

    "The mysterious increase in the acceleration of the universe, when intuition says it should be slowing down, is postulated to be caused by dark energy - "dark" because it is undetected. Now a group of scientists in the international collaboration Essence has suggested that a quantum mechanical interpretation of Einstein's proposed "cosmological constant" is the simplest explanation for dark energy. The group measured dark energy to within 10 percent." (1,5 page)

  1. A Global Optimization Approach to Quantum Mechanics

    OpenAIRE

    Huang, Xiaofei

    2006-01-01

    This paper presents a global optimization approach to quantum mechanics, which describes the most fundamental dynamics of the universe. It suggests that the wave-like behavior of (sub)atomic particles could be the critical characteristic of a global optimization method deployed by nature so that (sub)atomic systems can find their ground states corresponding to the global minimum of some energy function associated with the system. The classic time-independent Schrodinger equation is shown to b...

  2. The Central Mystery of Quantum Mechanics

    OpenAIRE

    Ghose, Partha

    2009-01-01

    A critical re-examination of the double-slit experiment and its variants is presented to clarify the nature of what Feynmann called the ``central mystery'' and the ``only mystery'' of quantum mechanics, leading to an interpretation of complementarity in which a `wave {\\em and} particle' description rather than a `wave {\\em or} particle' description is valid for the {\\em same} experimental set up, with the wave culminating in the particle sequentially in time. This interpretation is different ...

  3. Generalized Borel transform technique in quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Epele, L.N.; Fanchiotti, H.; Garcia Canal, C.A.; Marucho, M

    2003-03-13

    We present the Generalized Borel Transform (GBT). This new approach allows one to obtain approximate solutions of Laplace/Mellin transform valid in both, perturbative and non-perturbative regimes. We compare the results provided by the GBT for a solvable model of quantum mechanics with those provided by standard techniques, as the conventional Borel sum, or its modified versions. We found that our approach is very efficient for obtaining both the low and the high energy behavior of the model.

  4. Nanowires:inter-connection between newton mechanics and quantum mechanics

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Nanowires have been proved to be excellent candidates for future nanodevices for their advantages of being the smallest charge carrier,enabling abundant choice of materials,and related size,surface and quantum effects.Nanowires thus play important role to understand the physical phenomena between macro-scale Newton world and the micro-scale quantum mechanical world. Our group is among the few pioneers in early 1998's in developing methods for synthesis of silicon nanowires,and extending the nanowire synt...

  5. A Local Interpretation of Quantum Mechanics

    Science.gov (United States)

    Lopez, Carlos

    2016-04-01

    A local interpretation of quantum mechanics is presented. Its main ingredients are: first, a label attached to one of the "virtual" paths in the path integral formalism, determining the output for measurement of position or momentum; second, a mathematical model for spin states, equivalent to the path integral formalism for point particles in space time, with the corresponding label. The mathematical machinery of orthodox quantum mechanics is maintained, in particular amplitudes of probability and Born's rule; therefore, Bell's type inequalities theorems do not apply. It is shown that statistical correlations for pairs of particles with entangled spins have a description completely equivalent to the two slit experiment, that is, interference (wave like behaviour) instead of non locality gives account of the process. The interpretation is grounded in the experimental evidence of a point like character of electrons, and in the hypothetical existence of a wave like, the de Broglie, companion system. A correspondence between the extended Hilbert spaces of hidden physical states and the orthodox quantum mechanical Hilbert space shows the mathematical equivalence of both theories. Paradoxical behaviour with respect to the action reaction principle is analysed, and an experimental set up, modified two slit experiment, proposed to look for the companion system.

  6. The Objective Indefiniteness Interpretation of Quantum Mechanics

    CERN Document Server

    Ellerman, David

    2014-01-01

    The common-sense view of reality is expressed logically in Boolean subset logic (each element is either definitely in or not in a subset, i.e., either definitely has or does not have a property). But quantum mechanics does not agree with this "properties all the way down" picture of micro-reality. Are there other coherent alternative views of reality? A logic of partitions, dual to the Boolean logic of subsets (partitions are dual to subsets), was recently developed along with a logical version of information theory. In view of the subset-partition duality, partition logic is the alternative to Boolean subset logic and thus it abstractly describes the alternative dual view of micro-reality. Perhaps QM is compatible with this dual view? Indeed, when the mathematics of partitions using sets is "lifted" from sets to vector spaces, then it yields the mathematics and relations of quantum mechanics. Thus the vision of micro-reality abstractly characterized by partition logic matches that described by quantum mechan...

  7. Lecture Script: Introduction to Computational Quantum Mechanics

    CERN Document Server

    Schmied, Roman

    2014-01-01

    This document is the lecture script of a one-semester course taught at the University of Basel in the Fall semesters of 2012 and 2013. It is aimed at advanced students of physics who are familiar with the concepts and notations of quantum mechanics. Quantum mechanics lectures can often be separated into two classes. In the first class you get to know Schroedinger's equation and find the form and dynamics of simple physical systems (square well, harmonic oscillator, hydrogen atom); most calculations are analytic and inspired by calculations originally done in the 1920s and 1930s. In the second class you learn about large systems such as molecular structures, crystalline solids, or lattice models; these calculations are usually so complicated that it is difficult for the student to understand them in all detail. This lecture tries to bridge the gap between simple analytic calculations and complicated large-scale computations. We will revisit most of the problems encountered in introductory quantum mechanics, fo...

  8. How quantum mechanics probes superspace

    CERN Document Server

    Nicolis, Stam

    2016-01-01

    We study the relation between the partition function of a non--relativistic particle, that describes the equilibrium fluctuations implicitly, and the partition function of the same system, deduced from the Langevin equation, that describes the fluctuations explicitly, of a bath with additive white--noise properties. We show that both can be related to the partition function of an ${\\mathcal N}=1$ supersymmetric theory with one--dimensional bosonic worldvolume and that they can all describe the same physics, since the correlation functions of the observables satisfy the same identities for all systems.The supersymmetric theory provides the consistent closure for describing the fluctuations, even though supersymmetry may be broken, when their backreaction is taken into account. The trajectory of the classical particle becomes a component of a superfield, when fluctuations are taken into account. These statements can be tested by the identities the correlation functions satisfy, by using a lattice regularization...

  9. How quantum mechanics probes superspace

    Science.gov (United States)

    Nicolis, Stam

    2017-03-01

    We study the relation between the partition function of a non-relativistic particle, that describes the equilibrium fluctuations implicitly, and the partition function of the same system, deduced from the Langevin equation, that describes the fluctuations explicitly, of a bath with additive white-noise properties. We show that both can be related to the partition function of an N = 1 supersymmetric theory with one-dimensional bosonic worldvolume and that they can all describe the same physics, since the correlation functions of the observables satisfy the same identities for all systems.The supersymmetric theory provides the consistent closure for describing the fluctuations, even though supersymmetry may be broken, when their backreaction is taken into account. The trajectory of the classical particle becomes a component of a superfield, when fluctuations are taken into account. These statements can be tested by the identities the correlation functions satisfy, by using a lattice regularization of an action that describes commuting fields only.

  10. Statistical Mechanics of Classical and Quantum Computational Complexity

    Science.gov (United States)

    Laumann, C. R.; Moessner, R.; Scardicchio, A.; Sondhi, S. L.

    The quest for quantum computers is motivated by their potential for solving problems that defy existing, classical, computers. The theory of computational complexity, one of the crown jewels of computer science, provides a rigorous framework for classifying the hardness of problems according to the computational resources, most notably time, needed to solve them. Its extension to quantum computers allows the relative power of quantum computers to be analyzed. This framework identifies families of problems which are likely hard for classical computers ("NP-complete") and those which are likely hard for quantum computers ("QMA-complete") by indirect methods. That is, they identify problems of comparable worst-case difficulty without directly determining the individual hardness of any given instance. Statistical mechanical methods can be used to complement this classification by directly extracting information about particular families of instances—typically those that involve optimization—by studying random ensembles of them. These pose unusual and interesting (quantum) statistical mechanical questions and the results shed light on the difficulty of problems for large classes of algorithms as well as providing a window on the contrast between typical and worst case complexity. In these lecture notes we present an introduction to this set of ideas with older work on classical satisfiability and recent work on quantum satisfiability as primary examples. We also touch on the connection of computational hardness with the physical notion of glassiness.

  11. Quantum dot heterojunction solar cells: The mechanism of device operation and impacts of quantum dot oxidation

    Science.gov (United States)

    Ihly, Rachelle

    This thesis explores the understanding of the chemistry and physics of colloidal quantum dots for practical solar energy photoconversion. Solar cell devices that make use of PbS quantum dots generally rely on constant and unchanged optical properties such that band gap energies remain tuned within the device. The design and development of unique experiments to ascertain mechanisms of optical band gap shifts occurring in PbS quantum dot thin-films exposed to air are discussed. The systematic study of the absorption properties of PbS quantum dot films exposed to air, heat, and UV illumination as a function of quantum dot size has been described. A method to improve the air-stability of films with atomic layer deposition of alumina is demonstrated. Encapsulation of quantum dot films using a protective layer of alumina results in quantum dot solids that maintain tuned absorption for 1000 hours. This thesis focuses on the use of atomic force microscopy and electrical variants thereof to study the physical and electrical characteristics of quantum dot arrays. These types of studies have broad implications in understanding charge transport mechanisms and solar cell device operation, with a particular emphasis on quantum dot transistors and solar cells. Imaging the channel potential of a PbSe quantum dot thin-film in a transistor showed a uniform distribution of charge coinciding with the transistor current voltage characteristics. In a second study, solar cell device operation of ZnO/PbS heterojunction solar cells was investigated by scanning active cross-sections with Kelvin probe microscopy as a function of applied bias, illumination and device architecture. This technique directly provides operating potential and electric field profiles to characterize drift and diffusion currents occurring in the device. SKPM established a field-free region occurring in the quantum dot layer, indicative of diffusion-limited transport. These results provide the path to optimization of

  12. A Rosetta Stone for Quantum Mechanics with an Introduction to Quantum Computation

    CERN Document Server

    Lomonaco, S J

    2000-01-01

    The purpose of these lecture notes is to provide readers, who have some mathematical background but little or no exposure to quantum mechanics and quantum computation, with enough material to begin reading the research literature in quantum computation and quantum information theory. This paper is a written version of the first of eight one hour lectures given in the American Mathematical Society (AMS) Short Course on Quantum Computation held in conjunction with the Annual Meeting of the AMS in Washington, DC, USA in January 2000, and will appear in the AMS PSAPM volume entitled "Quantum Computation." Part 1 of the paper is an introduction the to the concept of the qubit. Part 2 gives an introduction to quantum mechanics covering such topics as Dirac notation, quantum measurement, Heisenberg uncertainty, Schrodinger's equation, density operators, partial trace, multipartite quantum systems, the Heisenberg versus the Schrodinger picture, quantum entanglement, EPR paradox, quantum entropy. Part 3 gives a brief ...

  13. The Classical and Quantum Mechanics of lazy baker Maps

    CERN Document Server

    Lakshminarayan, A

    1993-01-01

    We introduce and study the classical and quantum mechanics of certain non hyperbolic maps on the unit square. These maps are modifications of the usual baker's map and their behaviour ranges from chaotic motion on the whole measure to chaos on a set of measure zero. Thus we have called these maps ``lazy baker maps.'' The aim of introducing these maps is to provide the simplest models of systems with a mixed phase space, in which there are both regular and chaotic motions. We find that despite the obviously contrived nature of these maps they provide a good model for the study of the quantum mechanics of such systems. We notice the effect of a classically chaotic fractal set of measure zero on the corresponding quantum maps, which leads to a transition in the spectral statistics. Some periodic orbits belonging to this fractal set are seen to scar several eigenfunctions.

  14. Absorption and fluorescence of PRODAN in phospholipid bilayers: a combined quantum mechanics and classical molecular dynamics study.

    Science.gov (United States)

    Cwiklik, Lukasz; Aquino, Adelia J A; Vazdar, Mario; Jurkiewicz, Piotr; Pittner, Jiří; Hof, Martin; Lischka, Hans

    2011-10-20

    Absorption and fluorescence spectra of PRODAN (6-propionyl-2-dimethylaminonaphthalene) were studied by means of the time-dependent density functional theory and the algebraic diagrammatic construction method. The influence of environment, a phosphatidylcholine lipid bilayer and water, was taken into account employing a combination of quantum chemical calculations with empirical force-field molecular dynamics simulations. Additionally, experimental absorption and emission spectra of PRODAN were measured in cyclohexane, water, and lipid vesicles. Both planar and twisted configurations of the first excited state of PRODAN were taken into account. The twisted structure is stabilized in both water and a lipid bilayer, and should be considered as an emitting state in polar environments. Orientation of the excited dye in the lipid bilayer significantly depends on configuration. In the bilayer, the fluorescence spectrum can be regarded as a combination of emission from both planar and twisted structures.

  15. Schrödinger electrons interacting with optical gratings: quantum mechanical study of the inverse Smith-Purcell effect

    Science.gov (United States)

    Talebi, Nahid

    2016-12-01

    Slow swift electrons with low self-inertia interact differently with matter and light in comparison with their relativistic counterparts: they are easily recoiled, reflected, and also diffracted form optical gratings and nanostructures. As a consequence, they can be also better manipulated into the desired shape. For example, they get bunched quite fast in interaction with acceleration gratings in presence of an external electromagnetic radiation, a phenomenon which can be desirable in development of superradiant coherent light sources. Here, I examine the spatiotemporal behavior of pulsed electron wave packets at low energies interacting with pulsed light and optical gratings, using a quantum-mechanical self-consistent numerical toolbox which is introduced here. It will be shown that electron pulses are accelerated very fast in interaction with the near-field of the grating, demanding that a synchronicity condition is met. To prevent the electrons to be transversely deflected from the grating a symmetric double-grating configuration is necessary. It is found that even in this configuration, diffraction due to the interaction of the electron with the standing-wave light inside the gap between the gratings, is a source of defocusing. Moreover, the longitudinal broadening of the electron pulse directly affects the final shape of the electron wave packet due to the occurrence of multiple electron-photon scatterings. These investigations pave the way towards the design of more efficient electron-driven photon sources and accelerators.

  16. Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation.

    Science.gov (United States)

    Moin, Syed Tarique; Lim, Len Herald V; Hofer, Thomas S; Randolf, Bernhard R; Rode, Bernd M

    2011-04-18

    An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF MD) was performed to investigate structure and dynamics behavior of hydrated sulfur dioxide (SO(2)) at the Hartree-Fock level of theory employing Dunning DZP basis sets for solute and solvent molecules. The intramolecular structural characteristics of SO(2), such as S═O bond lengths and O═S═O bond angle, are in good agreement with the data available from a number of different experiments. The structural features of the hydrated SO(2) were primarily evaluated in the form of S-O(wat) and O(SO(2))-H(wat) radial distribution functions (RDFs) which gave mean distances of 2.9 and 2.2 Å, respectively. The dynamical behavior characterizes the solute molecule to have structure making properties in aqueous solution or water aerosols, where the hydrated SO(2) can easily get oxidized to form a number of sulfur(VI) species, which are believed to play an important role in the atmospheric processes.

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

    Science.gov (United States)

    Sayer, Ryan; Marshman, Emily; Singh, Chandralekha

    2016-12-01

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

  18. N=4 supersymmetric multidimensional quantum mechanics, partial SUSY breaking, and superconformal quantum mechanics

    Science.gov (United States)

    Donets, E. E.; Pashnev, A.; Juan Rosales, J.; Tsulaia, M. M.

    2000-02-01

    The multidimensional N=4 supersymmetric (SUSY) quantum mechanics (QM) is constructed using the superfield approach. As a result, the component form of the classical and quantum Lagrangian and Hamiltonian is obtained. In the SUSY QM considered, both classical and quantum N=4 algebras include central charges, and this opens various possibilities for partial supersymmetry breaking. It is shown that quantum-mechanical models with one-quarter, one-half, and three-quarters of unbroken (broken) supersymmetries can exist in the framework of the multidimensional N=4 SUSY QM, while the one-dimensional N=4 SUSY QM, constructed earlier, admits only one half or total supersymmetry breakdown. We illustrate the constructed general formalism, as well as all possible cases of partial SUSY breaking taking as an example a direct multidimensional generalization of the one-dimensional N=4 superconformal quantum-mechanical model. Some open questions and possible applications of the constructed multidimensional N=4 SUSY QM to the known exactly integrable systems and problems of quantum cosmology are briefly discussed.

  19. Pseudoharmonic oscillator in quantum mechanics with a generalized uncertainty principle

    CERN Document Server

    Boukhellout, Abdelmalek

    2013-01-01

    The pseudoharmonic oscillator potential is studied in quantum mechanics with a generalized uncertainty relation characterized by the existence of a minimal length. By using the perturbative approach of Brau, we compute the correction to the energy spectrum in the first order of the minimal length parameter {\\beta}. The effect of the minimal length on the vibration-rotation of diatomic molecules is discussed.

  20. Monte-carlo calculations for some problems of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Novoselov, A. A., E-mail: novoselov@goa.bog.msu.ru; Pavlovsky, O. V.; Ulybyshev, M. V. [Moscow State University (Russian Federation)

    2012-09-15

    The Monte-Carlo technique for the calculations of functional integral in two one-dimensional quantum-mechanical problems had been applied. The energies of the bound states in some potential wells were obtained using this method. Also some peculiarities in the calculation of the kinetic energy in the ground state had been studied.