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Sample records for quantum mechanical ab

  1. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

    Science.gov (United States)

    Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J; Yang, Weitao

    2008-03-28

    Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H(2)O)(6)(2+/3+) and Ru(H(2)O)(6)(2+/3+). The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.

  2. A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data

    CERN Document Server

    Eckl, Bernhard; Hasse, Hans

    2009-01-01

    A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules. Dispersive and repulsive interactions are described by Lennard-Jones sites, for which the parameters are iteratively optimized to experimental vapor-liquid equilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, and enthalpy of vaporization of the considered substance. The proposed modeling strategy was applied to a sample set of ten molecules from different substance classes. New molecular models are presented for iso-butane, cyclohexane, formaldehyde, dimethyl...

  3. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.

    Science.gov (United States)

    Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M

    2010-06-01

    An ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at Hartree-Fock level in conjunction with Dunning double-zeta plus polarization function basis sets. The simulation predicts an average H-Cl bond distance of 1.28 A, which is in good agreement with the experimental value. The H(HCl)...O(w) and Cl(HCl)...H(w) distances of 1.84 and 3.51 A were found for the first hydration shell. At the hydrogen site of HCl, a single water molecule is the most preferred coordination, whereas an average coordination number of 12 water molecules of the full first shell was observed for the chloride site. The hydrogen bonding at the hydrogen site of HCl is weakened by proton transfer reactions and an associated lability of ligand binding. Two proton transfer processes were observed in the QMCF MD simulation, demonstrating acid dissociation of HCl. A weak structure-making/breaking effect of HCl in water is recognized from the mean residence times of 2.1 and 0.8 ps for ligands in the neighborhood of Cl and H sites of HCl, respectively. Copyright 2009 Wiley Periodicals, Inc.

  4. 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.

  5. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.

    Science.gov (United States)

    Liu, Haiyan; Lu, Zhenyu; Cisneros, G Andres; Yang, Weitao

    2004-07-08

    The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in gas phase, the iterative quantum mechanical/molecular mechanical (QM/MM) optimization method developed earlier in our laboratory and the introduction of a new metric defining the distance between different structures in the configuration space. In this method we represent the reaction path by a discrete set of structures. For each structure we partition the atoms into a core set that usually includes the QM subsystem and an environment set that usually includes the MM subsystem. These two sets are optimized iteratively: the core set is optimized to approximate the reaction path while the environment set is optimized to the corresponding energy minimum. In the optimization of the core set of atoms for the reaction path, we introduce a new metric to define the distances between the points on the reaction path, which excludes the soft degrees of freedom from the environment set and includes extra weights on coordinates describing chemical changes. Because the reaction path is represented by discrete structures and the optimization for each can be performed individually with very limited coupling, our method can be executed in a natural and efficient parallelization, with each processor handling one of the structures. We demonstrate the applicability and efficiency of our method by testing it on two systems previously studied by our group, triosephosphate isomerase and 4-oxalocrotonate tautomerase. In both cases the minimum energy paths for both enzymes agree with the previously reported paths.

  6. Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systems.

    Science.gov (United States)

    Moura, Gustavo L C; Simas, Alfredo M

    2012-04-05

    In this article, we advance the foundations of a strategy to develop a molecular mechanics method based not on classical mechanics and force fields but entirely on quantum mechanics and localized electron-pair orbitals, which we call quantum molecular mechanics (QMM). Accordingly, we introduce a new manner of calculating Hartree-Fock ab initio wavefunctions of closed shell systems based on variationally preoptimized nonorthogonal electron pair orbitals constructed by linear combinations of basis functions centered on the atoms. QMM is noniterative and requires only one extremely fast inversion of a single sparse matrix to arrive to the one-particle density matrix, to the electron density, and consequently, to the ab initio electrostatic potential around the molecular system, or cluster of molecules. Although QMM neglects the smaller polarization effects due to intermolecular interactions, it fully takes into consideration polarization effects due to the much stronger intramolecular geometry distortions. For the case of methane, we show that QMM was able to reproduce satisfactorily the energetics and polarization effects of all distortions of the molecule along the nine normal modes of vibration, well beyond the harmonic region. We present the first practical applications of the QMM method by examining, in detail, the cases of clusters of helium atoms, hydrogen molecules, methane molecules, as well as one molecule of HeH(+) surrounded by several methane molecules. We finally advance and discuss the potentialities of an exact formula to compute the QMM total energy, in which only two center integrals are involved, provided that the fully optimized electron-pair orbitals are known.

  7. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.

    Science.gov (United States)

    Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Hofer, Thomas S; Rode, Bernd M

    2008-09-25

    The novel ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation at the Hartree-Fock level has been employed to investigate hydration structure and dynamics of hydrogen fluoride in aqueous solution. The average H-F bond length of 0.93 A obtained from the QMCF MD simulation is in good agreement with the experimental data. The HHF...Ow distance of 1.62 A was evaluated for the first hydration shell, and 2.00 A was observed for the FHF...Hw distance. The stability of hydrogen bonding is more pronounced in the hydrogen site of hydrogen fluoride, with a single water molecule in this part of the first hydration shell. A wide range of coordination numbers between 3 and 9 with an average value of 5.6 was obtained for the fluorine site. The force constants of 819.1 and 5.9 N/m were obtained for the HHF-FHF and HHF...Ow interactions, respectively, proving the stability of the nondissociated form of hydrogen fluoride in aqueous solution. The mean residence times of 2.1 and 2.5 ps were determined for ligand exchange processes in the neighborhood of fluorine and hydrogen atoms of hydrogen fluoride, respectively, indicating a weak structure-making effect of hydrogen fluoride in water. The corresponding H-bond lifetimes attribute this effect to the H atom site of HF.

  8. 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.

  9. [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.

  10. Direct Observation of Early-stage Quantum Dot Growth Mechanisms with High-temperature Ab Initio Molecular Dynamics

    OpenAIRE

    2015-01-01

    Colloidal quantum dots (QDs) exhibit highly desirable size- and shape-dependent properties for applications from electronic devices to imaging. Indium phosphide QDs have emerged as a primary candidate to replace the more toxic CdSe QDs, but production of InP QDs with the desired properties lags behind other QD materials due to a poor understanding of how to tune the growth process. Using high-temperature ab initio molecular dynamics (AIMD) simulations, we report the first direct observation o...

  11. 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.

  12. 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

  13. 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

  14. 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...

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. Determination of the functional chemical structure of sulphur in asphaltenes using quantum mechanical ab-initio modelling and infra-red techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hovell, Ian; Monte, Marisa de Mello; Coelho, Roberto Rodrigues [Centro de Tecnologia Mineral (CETEM), Rio de Janeiro, RJ (Brazil); Souza, Andre Lopes de [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola de Quimica

    2004-07-01

    In this work a proposed methodology of the characterization of organic sulphur compounds is proposed in agreement with its functionality for the elucidation of asphaltenic structures that contain sulphur. Theoretical Infrared spectra of organic sulphur compounds were modelled using quantum mechanical ab initio Hartree-Fock calculations. Using these spectra it is possible to identify the frequency corresponding to the vibrational transition of the C-S bond of the organic sulphur compounds studied. The experimental IR spectra were studied, of these same compounds, and their respective C-S bond frequencies were obtained. A good comparison was obtained when the theoretical vibrational frequencies when compared with the experimental vibrational frequencies. Finally, this proposed methodology was applied to the experimental deconvoluted DRIFTS, and theoretical spectra of an asphaltene from Brazilian VR's, with the elucidation of the organic sulphur that is present in the average molecule. (author)

  2. Structural and dynamical aspects of the unsymmetric hydration of Sb(III): an ab initio quantum mechanical charge field molecular dynamics simulation.

    Science.gov (United States)

    Lim, Len Herald V; Bhattacharjee, Anirban; Asam, S Sikander; Hofer, Thomas S; Randolf, Bernhard R; Rode, Bernd M

    2010-03-01

    An ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation was performed to investigate the behavior of the Sb(3+) ion in aqueous solution. The simulation reveals a significant influence of the residual valence shell electron density on the solvation structure and dynamics of Sb(3+). A strong hemidirectional behavior of the ligand binding pattern is observed for the first hydration shell extending up to the second hydration layer. The apparent domain partitioned structural behavior was probed by solvent reorientational kinetics and three-body distribution functions. The three-dimensional hydration space was conveniently segmented such that domains having different properties were properly resolved. The approach afforded a fair isolation of localized solvent structural and dynamical motifs that Sb(3+) seems to induce to a remarkable degree. Most intriguing is the apparent impact of the lone pair electrons on the second hydration shell, which offers insight into the mechanistic aspects of hydrogen bonding networks in water. Such electronic effects observed in the hydration of Sb(3+) can only be studied by applying a suitable quantum mechanical treatment including first and second hydration shell as provided by the QMCF ansatz.

  3. 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

  4. Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics

    Science.gov (United States)

    Shiga, Motoyuki; Tachikawa, Masanori; Miura, Shinichi

    2000-12-01

    We present an accurate calculational scheme for many-body systems composed of electrons and nuclei, by path integral molecular dynamics technique combined with the ab initio molecular orbital theory. Based upon the scheme, the simulation of a water molecule at room temperature is demonstrated, applying all-electron calculation at the Hartree-Fock level of theory.

  5. Ab initio quantum mechanical study of the structure and stability of the alkaline earth metal oxides and peroxides

    Energy Technology Data Exchange (ETDEWEB)

    Koenigstein, M.; Catlow, C.R.A. [Royal Institution of Great Britain, London (United Kingdom). Davy Faraday Research Lab.

    1998-10-01

    The authors report a detailed computational study of the stability of the alkaline earth metal peroxides MO{sub 2} (M = Ba, Sr, Ca, Mg, Be) with respect to decomposition into the corresponding oxides Mo and molecular oxygen using Hartree-Fock and density functional theory (DFT) techniques. A comparison between calculated and experimental binding energies indicates that the DFT method is most suitable for a correct description of the peroxide bond. The DFT reaction energies for the peroxide decomposition MO{sub 2} {yields} MO + {1/2}O{sub 2} show that only BaO{sub 2} and SrO{sub 2} are thermodynamically stable compounds, while CaO{sub 2} (in the calcium carbide structure), MgO{sub 2}, and BeO{sub 2} (in the pyrite structure) are energetically unstable with reaction energies of {minus}24.7, {minus}26.8, and {minus}128.7 kJ/mol, respectively, and are therefore unlikely to exist as pure compounds. The published calcium carbide structure for CaO{sub 2} is probably incorrect, at least for pure calcium peroxide, since apart from the thermodynamical instability the compound is more stable in the pyrite structure by 25.5 kJ/mol. The analysis suggests that the water and/or hydrogen peroxide content of experimentally prepared MgO{sub 2} samples is necessary for the stabilization of the structure, while BeO{sub 2} is clearly unstable under ambient conditions. The authors studied also the effect of the zero point energies and the entropies on the decomposition free energies and, for this purpose, performed atomistic lattice simulations based on interatomic potentials, which they derived from their ab initio data; the results indicate a negligible effect of the zero point energies, while the entropy terms favor the decomposition reaction by ca. 20 kJ/mol at 298.15 K.

  6. Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations.

    Science.gov (United States)

    Jung, Julie; Guennic, Boris Le; Fedin, Matvey V; Ovcharenko, Victor I; Calzado, Carmen J

    2015-07-20

    The gradual magnetostructural transition in breathing crystals based on copper(II) and pyrazolyl-substituted nitronyl nitroxides has been analyzed by means of DDCI quantum chemistry calculations. The magnetic coupling constants (J) within the spin triads of Cu(hfac)2L(Bu)·0.5C8H18 have been evaluated for the X-ray structures reported at different temperatures. The coupling is strongly antiferromagnetic at low temperature and becomes ferromagnetic when the temperature increases. The intercluster magnetic coupling (J') is antiferromagnetic and shows a marked dependence on temperature. The magnetostructural transition can be reproduced using the calculated J values for each structure in the simulation of the magnetic susceptibility. However, the μ(T) curve can be improved nicely by considering the coexistence of two phases in the transition region, whose ratio varies with temperature corresponding to both the weakly and strongly coupled spin states. These results complement a recent VT-FTIR study on the parent Cu(hfac)2L(Pr) compound with a gradual magnetostructural transition.

  7. Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations.

    Science.gov (United States)

    Ardèvol, Albert; Rovira, Carme

    2015-06-24

    Carbohydrate-active enzymes such as glycoside hydrolases (GHs) and glycosyltransferases (GTs) are of growing importance as drug targets. The development of efficient competitive inhibitors and chaperones to treat diseases related to these enzymes requires a detailed knowledge of their mechanisms of action. In recent years, sophisticated first-principles modeling approaches have significantly advanced in our understanding of the catalytic mechanisms of GHs and GTs, not only the molecular details of chemical reactions but also the significant implications that just the conformational dynamics of a sugar ring can have on these mechanisms. Here we provide an overview of the progress that has been made in the past decade, combining molecular dynamics simulations with density functional theory to solve these sweet mysteries of nature.

  8. 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...

  9. 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.

  10. Monte Carlo methods in AB initio quantum chemistry quantum Monte Carlo for molecules

    CERN Document Server

    Lester, William A; Reynolds, PJ

    1994-01-01

    This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are: Clear exposition of the basic theory at a level to facilitate independent study. Discussion of the various versions of the theory: diffusion Monte Carlo, Green's function Monte Carlo, and release n

  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. Ab initio quantum mechanical calculation of the reaction probability for the Cl-+PH2Cl→ClPH2+Cl- reaction

    Science.gov (United States)

    Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.

    2013-11-01

    The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantum molecular dynamics simulations have been performed to study the prototype reaction Cl-+PH2Cl→ClPH2+Cl-, using one and two-dimensional models. A potential energy surface, showing an energy well for a transition complex, was generated using ab initio electronic structure calculations. The one-dimensional model is essentially reflection free, whereas the more realistic two-dimensional model displays involved resonance structures in the reaction probability. The reaction rate is almost two orders of magnitude smaller for the two-dimensional compared to the one-dimensional model. Energetic errors in the potential energy surface is estimated to affect the rate by only a factor of two. This shows that for these types of reactions it is more important to increase the dimensionality of the modeling than to increase the accuracy of the electronic structure calculation.

  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. 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.

  15. 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

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

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

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

  17. Ab initio quantum dynamics using coupled-cluster.

    Science.gov (United States)

    Kvaal, Simen

    2012-05-21

    The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster, and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given.

  18. Ab initio quantum dynamics using coupled-cluster

    CERN Document Server

    Kvaal, Simen

    2012-01-01

    The curse of dimensionality (COD) limits the current state-of-the-art {\\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schr\\"odinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster (OATDCC), and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given.

  19. Quantum plasmonics: from jellium models to ab initio calculations

    Directory of Open Access Journals (Sweden)

    Varas Alejandro

    2016-08-01

    Full Text Available Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recently, fully ab initio time-dependent density functional theory (TDDFT calculations of the optical response of these dimers have been carried out. Here, we review the recent work on the impact of the atomic structure on the optical properties of such systems. We show that TDDFT can be an invaluable tool to simulate the time evolution of plasmonic modes, providing fundamental understanding into the underlying microscopical mechanisms.

  20. 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...

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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 ...

  13. 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.

  14. The density matrix renormalization group for ab initio quantum chemistry

    CERN Document Server

    Wouters, Sebastian

    2014-01-01

    During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS, the rank of the decomposition, controls the size of the corner of the many-body Hilbert space that can be reached with the ansatz. This parameter can be systematically increased until numerical convergence is reached. The MPS ansatz naturally captures exponentially decaying correlation functions. Therefore DMRG works extremely well for noncritical one-dimensional systems. The active orbital spaces in quantum chemistry are however often far from one-dimensional, and relatively large virtual dimensions are required to use DMRG for ab initio quantum chemistry (QC-DMRG). The QC-DMRG algorithm, its computational cost, and its properties are discussed. Two important aspects to reduce the computational co...

  15. 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.

  16. 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...

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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...

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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...

  14. 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.

  15. 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 ...

  16. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

    Science.gov (United States)

    John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

    2016-04-01

    We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

  17. Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics

    CERN Document Server

    John, Chris; Habershon, Scott; Kühne, Thomas D

    2015-01-01

    We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions. This development permits to routinely include nuclear quantum effects in ab-initio molecular dynamics simulations.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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...

  5. 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.

  6. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

    Science.gov (United States)

    Makhov, Dmitry V; Glover, William J; Martinez, Todd J; Shalashilin, Dmitrii V

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  7. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Makhov, Dmitry V.; Shalashilin, Dmitrii V. [Department of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glover, William J.; Martinez, Todd J. [Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  8. 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...

  9. 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...

  10. 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.

  11. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

    Science.gov (United States)

    Shen, Lin; Wu, Jingheng; Yang, Weitao

    2016-10-11

    Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

  12. 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...

  13. 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...

  14. 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...

  15. 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.)

  16. 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.

  17. 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.

  18. 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)

  19. 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...

  20. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    Science.gov (United States)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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 ...

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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...

  13. 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.

  14. Quantum mechanics in complex systems

    Science.gov (United States)

    Hoehn, Ross Douglas

    . These nodes are spaced far enough from each other to minimized the electronic repulsion of the electrons, while still providing adequate enough attraction so as to bind the excess elections into orbitals. We have found that even with relativistic considerations these species are stably bound within the field. It was also found that performing the dimensional scaling calculations for systems within the confines of laser fields to be a much simpler and more cost-effective method than the supporting D=3 SCF method. The dimensional scaling method is general and can be extended to include relativistic corrections to describe the stability of simple molecular systems in super-intense laser fields. Chapter 3, we delineate the model, and aspects therein, of inelastic electron tunneling and map this model to the protein environment. G protein-coupled receptors (GPCRs) constitute a large family of receptors that sense molecules outside of a cell and activate signal transduction pathways inside the cell. Modeling how an agonist activates such a receptor is important for understanding a wide variety of physiological processes and it is of tremendous value for pharmacology and drug design. Inelastic electron tunneling spectroscopy (IETS) has been proposed as the mechanism by which olfactory GPCRs are activated by an encapsulated agonist. In this note we apply this notion to GPCRs within the mammalian nervous system using ab initio quantum chemical modeling. We found that non-endogenous agonists of the serotonin receptor share a singular IET spectral aspect both amongst each other and with the serotonin molecule: a peak that scales in intensity with the known agonist activities. We propose an experiential validation of this model by utilizing lysergic acid dimethylamide (DAM-57), an ergot derivative, and its isotopologues in which hydrogen atoms are replaced by deuterium. If validated our theory may provide new avenues for guided drug design and better in silico prediction of

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. Tensile deformation mechanisms of ABS/PMMA/EMA blends

    Science.gov (United States)

    Wang, S. H.; Gao, J.; Lin, S. X.; Zhang, P.; Huang, J.; Xu, L. L.

    2014-08-01

    The tensile deformation mechanisms of acrylonitrile - butadiene - styrene (ABS) / polymethyl methacrylate (PMMA) blends toughened by ethylene methacrylate (EMA) copolymer was investigated by analysing the fracture morphology. ABS/PMMA was blended with EMA copolymer by melt mixing technique using co-rotating twin extruder. Tensile tests show that the elongation at break of ABS/PMMA blends can be efficiently improved with the increase in EMA content. Fracture morphology of ABS/PMMA/EMA blends reveals that the material yield induced by hollowing-out of EMA particles and its propagation into yield zone is the main toughening mechanism. Moreover, the appearance that EMA particles in the central area are given priority to hollowing-out may be related to the skin-core structure of the injection moulded parts caused by the different cooling rate between surface and inside in the process of injection moulding.

  3. 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 ...

  4. 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 ...

  5. 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.

  6. 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.

  7. Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory

    CERN Document Server

    Marsalek, Ondrej

    2015-01-01

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ab initio ring polymer contraction (AI-RPC) scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive pro...

  8. Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.

    Science.gov (United States)

    Renison, C Alicia; Fernandes, Kyle D; Naidoo, Kevin J

    2015-07-05

    This article describes an extension of the quantum supercharger library (QSL) to perform quantum mechanical (QM) gradient and optimization calculations as well as hybrid QM and molecular mechanical (QM/MM) molecular dynamics simulations. The integral derivatives are, after the two-electron integrals, the most computationally expensive part of the aforementioned calculations/simulations. Algorithms are presented for accelerating the one- and two-electron integral derivatives on a graphical processing unit (GPU). It is shown that a Hartree-Fock ab initio gradient calculation is up to 9.3X faster on a single GPU compared with a single central processing unit running an optimized serial version of GAMESS-UK, which uses the efficient Schlegel method for s- and l-orbitals. Benchmark QM and QM/MM molecular dynamics simulations are performed on cellobiose in vacuo and in a 39 Å water sphere (45 QM atoms and 24843 point charges, respectively) using the 6-31G basis set. The QSL can perform 9.7 ps/day of ab initio QM dynamics and 6.4 ps/day of QM/MM dynamics on a single GPU in full double precision. © 2015 Wiley Periodicals, Inc.

  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. 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

  13. 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

  14. 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...

  15. 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...

  16. 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...

  17. 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...

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2008-08-07

    We discuss hybrid quantum-mechanics/molecular-mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) generalizations to our recently developed quantum wavepacket ab initio molecular dynamics methodology for simultaneous dynamics of electrons and nuclei. The approach is a synergy between a quantum wavepacket dynamics, ab initio molecular dynamics, and the ONIOM scheme. We utilize this method to include nuclear quantum effects arising from a portion of the system along with a simultaneous description of the electronic structure. The generalizations provided here make the approach a potentially viable alternative for large systems. The quantum wavepacket dynamics is performed on a grid using a banded, sparse, and Toeplitz representation of the discrete free propagator, known as the "distributed approximating functional." Grid-based potential surfaces for wavepacket dynamics are constructed using an empirical valence bond generalization of ONIOM and further computational gains are achieved through the use of our recently introduced time-dependent deterministic sampling technique. The ab initio molecular dynamics is achieved using Born-Oppenheimer dynamics. All components of the methodology, namely, quantum dynamics and ONIOM molecular dynamics, are harnessed together using a time-dependent Hartree-like procedure. We benchmark the approach through the study of structural and vibrational properties of molecular, hydrogen bonded clusters inclusive of electronic, dynamical, temperature, and critical quantum nuclear effects. The vibrational properties are constructed through a velocity/flux correlation function formalism introduced by us in an earlier publication.

  3. 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

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

    Science.gov (United States)

    Marsalek, Ondrej; Markland, Thomas E

    2016-02-07

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

  10. 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…

  11. 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…

  12. 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...

  13. 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.

  14. 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...

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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...

  2. Ab initio quantum-enhanced optical phase estimation using real-time feedback control

    DEFF Research Database (Denmark)

    Berni, Adriano; Gehring, Tobias; Nielsen, Bo Melholt

    2015-01-01

    as demonstrated in a variety of different optical systems(3-8). Most of these accounts, however, deal with the measurement of a very small shift of an already known phase, which is in stark contrast to ab initio phase estimation where the initial phase is unknown(9-12). Here, we report on the realization...... of a quantum-enhanced and fully deterministic ab initio phase estimation protocol based on real-time feedback control. Using robust squeezed states of light combined with a real-time Bayesian adaptive estimation algorithm, we demonstrate deterministic phase estimation with a precision beyond the quantum shot...

  3. 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.

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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...

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

    Science.gov (United States)

    Yexin, Feng; Ji, Chen; Xin-Zheng, Li; Enge, Wang

    2016-01-01

    The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects (NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice. Project supported by the National Natural Science Foundation of China (Grant Nos. 11275008, 91021007, and 10974012) and the China Postdoctoral Science Foundation (Grant No. 2014M550005).

  14. 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--...

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  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. 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.

  3. 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 ...

  4. 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...

  5. 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...

  6. 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...

  7. 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)

  8. 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)

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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 .

  15. 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.

  16. 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.

  17. 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.

  18. Ab initio investigation of the mechanical properties of copper

    Institute of Scientific and Technical Information of China (English)

    Liu Yue-Lin; Gui Li-Jiang; Jin Shuo

    2012-01-01

    Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation,we have systematically investigated the theoretical mechanical properties of copper (Cu).The theoretical tensile strengths are calculated to be 25.3 GPa,5.9 GPa,and 37.6 GPa for the fcc Cu single crystal in the [001],[110],and [111] directions,respectively.Among the three directions,the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes,while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes.In terms of the elastic constants of Cu single crystal,we also estimate some mechanical quantities of polycrystalline Cu,including bulk modulus B,shear modulus G,Young's modulus Ep,and Poisson's ratio v.

  19. 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.

  20. 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...

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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...

  6. 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

  7. 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.

  8. 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...

  9. 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.

  10. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Zen, Andrea, E-mail: a.zen@ucl.ac.uk [Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy); London Centre for Nanotechnology, University College London, London WC1E 6BT (United Kingdom); Luo, Ye, E-mail: xw111luoye@gmail.com; Mazzola, Guglielmo, E-mail: gmazzola@phys.ethz.ch; Sorella, Sandro, E-mail: sorella@sissa.it [SISSA–International School for Advanced Studies, Via Bonomea 26, 34136 Trieste (Italy); Democritos Simulation Center CNR–IOM Istituto Officina dei Materiali, 34151 Trieste (Italy); Guidoni, Leonardo, E-mail: leonardo.guidoni@univaq.it [Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy); Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’ Aquila, via Vetoio, 67100 L’ Aquila (Italy)

    2015-04-14

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

  11. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    CERN Document Server

    Zen, Andrea; Mazzola, Guglielmo; Guidoni, Leonardo; Sorella, Sandro

    2014-01-01

    Despite liquid water is ubiquitous in chemical reactions at roots of life and climate on earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in excellent agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.

  12. 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.

  13. 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

  14. 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...

  15. 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

  16. 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 $N \\to \\infty$.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. BOOK REVIEWS: Quantum Mechanics: Fundamentals

    Science.gov (United States)

    Whitaker, A.

    2004-02-01

    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. Quantum mechanics was already solidly established by 1966, but this second edition gives an indication of progress made and changes in perspective over the last thirty-five years, and also recognises the very substantial increase in knowledge of quantum theory obtained at the undergraduate level. 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. Their practical importance has now been fully recognised, and a substantial account of them is provided in the new book. 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. John Bell’s work of the mid-1960s has led to genuine theoretical and experimental achievement, which has facilitated the development of quantum optics and quantum information theory. Gottfried’s 1966 book played a modest part in this development. When Bell became increasingly irritated with the standard theoretical approach to quantum measurement, Viki Weisskopf repeatedly directed him to Gottfried’s book. Gottfried had devoted a

  6. 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.

  7. 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.

  8. 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...

  9. 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

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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 ...

  19. 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...

  20. 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.

  1. 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."

  2. 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)

  3. 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.

  4. 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.

  5. 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...

  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. 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}.

  8. 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.

  9. 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.

  10. Clathrate formation and dissociation in vapor/water/ice/hydrate systems in SBA-15, sol-gel and CPG porous media, as probed by NMR relaxation, novel protocol NMR cryoporometry, neutron scattering and ab initio quantum-mechanical molecular dynamics simulation.

    Science.gov (United States)

    Webber, J Beau W; Anderson, Ross; Strange, John H; Tohidi, Bahman

    2007-05-01

    The Gibbs-Thomson effect modifies the pressure and temperature at which clathrates occur, hence altering the depth at which they occur in the seabed. Nuclear magnetic resonance (NMR) measurements as a function of temperature are being conducted for water/ice/hydrate systems in a range of pore geometries, including templated SBA-15 silicas, controlled pore glasses and sol-gel silicas. Rotator-phase plastic ice is shown to be present in confined geometry, and bulk tetrahydrofuran hydrate is also shown to probably have a rotator phase. A novel NMR cryoporometry protocol, which probes both melting and freezing events while avoiding the usual problem of supercooling for the freezing event, has been developed. This enables a detailed probing of the system for a given pore size and geometry and the exploration of differences between hydrate formation and dissociation processes inside pores. These process differences have an important effect on the environment, as they impact on the ability of a marine hydrate system to re-form once warmed above a critical temperature. Ab initio quantum-mechanical molecular dynamics calculations are also being employed to probe the dynamics of liquids in pores at nanometric dimensions.

  11. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, Sergei D., E-mail: sergei.ivanov@unirostock.de; Grant, Ian M.; Marx, Dominik [Lehrstuhl für Theoretische Chemie, Ruhr–Universität Bochum, 44780 Bochum (Germany)

    2015-09-28

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

  12. 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.

  13. 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...

  14. 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.

  15. 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.

  16. 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.

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

    Science.gov (United States)

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

    2014-01-01

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

  18. 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.

  19. 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 ...

  20. 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...

  1. 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...

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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...

  8. 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...

  9. 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.

  10. 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...

  11. 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.

  12. 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).

  13. 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.

  14. 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.

  15. 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.

  16. Catalytic reaction mechanism of L-lactate dehydrogenase: an ab initio study

    Institute of Scientific and Technical Information of China (English)

    侯若冰; 陈志达; 义祥辉; 卞江; 徐光宪

    2000-01-01

    Studies on the catalytic reaction mechanism of L-lactate dehydrogenase have been carried out by using quantum chemical ab initio calculation at HF/6-31G* level. It is found that the interconversion reaction of pyruvate to L-lactate is dominated by the hydride ion HR- transfer, and the transfers of the hydride ion HR and proton HR+ are a quasi-coupled process, in which the energy barrier of the transition state is about 168.37 kJ/mol. It is shown that the reactant complex is 87.61 kJ/mol lower, in energy, than the product complex. The most striking features in our calculated results are that pyridine ring of the model cofactor is a quasi-boat-like configuration in the transited state, which differs from a planar conformation in some previous semiempirical quantum chemical studies. On the other hand, the similarity in the structure and charge between the HR transfer process and the hydrogen bonding with lower barrier indicates that the HR transfer process occurs by means of an unusual manner. In addition,

  17. 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.

  18. 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...

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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�...

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides

    Science.gov (United States)

    Sharma, Vinit; Krogel, Jaron T.; Kent, P. R. C.; Reboredo, Fernando A.

    One of the critical scientific challenges of contemporary research is to obtain an accurate theoretical description of the electronic properties of strongly correlated systems such as transition metal oxides and rare-earth compounds, since state-of-art ab-initio methods based on approximate density functionals are not always sufficiently accurate. Quantum Monte Carlo (QMC) methods, which use statistical sampling to evaluate many-body wave functions, have the potential to answer this challenge. Owing to the few fundamental approximations made and the direct treatment of electron correlation, QMC methods are among the most accurate electronic structure methods available to date. We assess the accuracy of the diffusion Monte Carlo method in the case of rocksalt manganese oxide (MnO). We study the electronic properties of this strongly-correlated oxide, which has been identified as a suitable candidate for many applications ranging from catalysts to electronic devices. ``This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.'' Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.)

  16. 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.

  17. 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.

  18. 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.

  19. 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...

  20. Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study

    Science.gov (United States)

    Kawashima, Yukio; Tachikawa, Masanori

    2013-05-01

    Ab initio path integral molecular dynamics simulation was performed to understand the nuclear quantum effect on the hydrogen bond of hydrogen malonate anion. Static calculation predicted the proton transfer barrier as 0.12 kcal/mol. Conventional ab initio molecular dynamics simulation at 300 K found proton distribution with a double peak on the proton transfer coordinate. Inclusion of thermal effect alone elongates the hydrogen bond length, which increases the barrier height. Inclusion of nuclear quantum effect washes out this barrier, and distributes a single broad peak in the center. H/D isotope effect on the proton transfer is also discussed.

  1. 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…

  2. 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.

  3. 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…

  4. 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.

  5. 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.

  6. 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.

  7. 360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hai-Ping [Univ. of Florida, Gainesville, FL (United States)

    2016-09-02

    The Sanibel Symposium 2014 was held February 16-21, 2014, at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360⁰-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantum chemists and condensed matter physicists. The “360⁰” is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360⁰-View sessions focused specifically on younger scientists. The 360⁰-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.

  8. 360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hai-Ping [Univ. of Florida, Gainesville, FL (United States)

    2016-09-02

    The Sanibel Symposium 2014 was held February 16-21 2014 at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360⁰-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantum chemists and condensed matter physicists. The “360⁰” is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360⁰-View sessions focused specifically on younger scientists. The 360⁰-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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).

  15. 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.

  16. 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.

  17. 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.

  18. 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...

  19. 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...

  20. 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).

  1. 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

  2. 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

  3. 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

  4. 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...

  5. 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...

  6. 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 ...

  7. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

    Science.gov (United States)

    Dornheim, Tobias; Groth, Simon; Sjostrom, Travis; Malone, Fionn D.; Foulkes, W. M. C.; Bonitz, Michael

    2016-10-01

    We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N =1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy Fxc of the macroscopic electron gas with an unprecedented accuracy of |Δ V |/|V |,|Δ Fxc|/|F |xc˜10-3 . A comparison of our new data to the recent parametrization of Fxc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.

  8. 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.

  9. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

    CERN Document Server

    Boese, A D; Martin, J M L; Marx, D; Chandra, Amalendu; Martin, Jan M.L.; Marx, Dominik

    2003-01-01

    The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to experiment. The global minimum of eclipsed C_s symmetry is characterized by a significantly bent hydrogen bond which deviates from linearity by about 20 degrees. In addition, the so-called cyclic C_{2h} structure is extremely close in energy on an overall flat potential energy surface. It is demonstrated that none of the currently available (GGA, meta--GGA, and hybrid) density functionals satisfactorily describe the structure and relative energies of this nonlinear hydrogen bond. We present a novel density functional, HCTH/407+, designed to describe this sort of hydrogen bond quantitatively on the level of the dimer, contrary to e.g. the widely used BLYP functional. This improved functional is employed in Car-Parrinello ab initio molecular dynamics simulations of liq...

  10. Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Kroon, Maaike C. [Physical Chemistry and Molecular Thermodynamics, Department of Chemical Technology, Faculty of Applied Sciences, Delft University of Technology, Julianalaan 136, 2628 BL Delft (Netherlands); Process Equipment, Department of Process and Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft (Netherlands)], E-mail: maaike.kroon@gmail.com; Buijs, Wim [Catalysis Engineering, Department of Chemical Technology, Faculty of Applied Sciences, Delft University of Technology, Julianalaan 136, 2628 BL Delft (Netherlands); Peters, Cor J. [Physical Chemistry and Molecular Thermodynamics, Department of Chemical Technology, Faculty of Applied Sciences, Delft University of Technology, Julianalaan 136, 2628 BL Delft (Netherlands); Witkamp, Geert-Jan [Process Equipment, Department of Process and Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft (Netherlands)], E-mail: G.J.Witkamp@3me.tudelft.nl

    2007-12-15

    The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids.

  11. 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...

  12. 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...

  13. Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

    Science.gov (United States)

    Marsalek, Ondrej; Markland, Thomas E

    2017-03-22

    Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable challenges of treating the quantum nature of both the electrons and nuclei. Exploiting our recently developed methods that provide acceleration by up to 2 orders of magnitude, we combine path integral simulations with on-the-fly evaluation of the electronic structure at the hybrid density functional theory level to capture the interplay between nuclear quantum effects and the electronic surface. Here we show that this combination provides accurate structure and dynamics, including the full infrared and Raman spectra of liquid water. This allows us to demonstrate and explain the failings of lower-level density functionals for dynamics and vibrational spectroscopy when the nuclei are treated quantum mechanically. These insights thus provide a foundation for the reliable investigation of spectroscopy and reactivity in aqueous environments.

  14. 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...

  15. 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.

  16. 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.

  17. 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...

  18. 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.

  19. 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.

  20. 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...

  1. 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.

  2. 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

  3. 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...

  4. 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.

  5. 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

  6. 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

  7. 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...

  8. 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.

  9. 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 ...

  10. 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

  11. 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.

  12. 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).

  13. 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

  14. 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

  15. 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.

  16. 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...

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Perspective: Quantum mechanical methods in biochemistry and biophysics.

    Science.gov (United States)

    Cui, Qiang

    2016-10-14

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

  3. Perspective: Quantum mechanical methods in biochemistry and biophysics

    Science.gov (United States)

    Cui, Qiang

    2016-10-01

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

  4. 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...

  5. 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.

  6. 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.

  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. 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...

  14. 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.

  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. Multiple excitons and the electron phonon bottleneck in semiconductor quantum dots: An ab initio perspective

    Science.gov (United States)

    Prezhdo, Oleg V.

    2008-07-01

    The article presents the current perspective on the nature of photoexcited states in semiconductor quantum dots (QDs). The focus is on multiple excitons and photo-induced electron-phonon dynamics in PbSe and CdSe QDs, and the advocated view is rooted in the results of ab initio studies in both energy and time domains. As a new type of material, semiconductor QDs represent the borderline between chemistry and physics, exhibiting both molecular and bulk-like properties. Similar to atoms and molecules, the electronic spectra of QD show discrete bands. Just as bulk semiconductors, QDs comprise multiple copies of the elementary unit cell, and are characterized by valence and conduction bands. The electron-phonon coupling in QDs is weaker than in molecules, but stronger than in bulk semiconductors. Unlike either material, the QD properties can be tuned continuously by changing QD size and shape. The molecular and bulk points of view often lead to contradicting conclusions. For example, the molecular view suggests that the excitations in QDs should exhibit strong electron-correlation (excitonic) effects, and that the electron-phonon relaxation should be slow due to the discrete nature of the optical bands and the mismatch of the electronic energy gaps with vibrational frequencies. In contrast, a finite-size limit of bulk properties indicates that the kinetic energy of quantum confinement should be significantly greater than excitonic effects and that the electron-phonon relaxation inside the quasi-continuous bands should be efficient. Such qualitative differences have generated heated discussions in the literature. The great potential of QDs for a variety of applications, including photovoltaics, spintronics, lasers, light-emitting diodes, and field-effect transistors makes it crutual to settle the debates. By synthesizing different viewpoints and presenting a unified atomistic picture of the excited state processes, our ab initio analysis clarifies the controversies

  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. 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...

  20. 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...

  1. Plasmid-Mediated OqxAB Is an Important Mechanism for Nitrofurantoin Resistance in Escherichia coli.

    Science.gov (United States)

    Ho, Pak-Leung; Ng, Ka-Ying; Lo, Wai-U; Law, Pierra Y; Lai, Eileen Ling-Yi; Wang, Ya; Chow, Kin-Hung

    2015-11-09

    Increasing consumption of nitrofurantoin (NIT) for treatment of acute uncomplicated urinary tract infections (UTI) highlights the need to monitor emerging NIT resistance mechanisms. This study investigated the molecular epidemiology of the multidrug-resistant efflux gene oqxAB and its contribution to nitrofurantoin resistance by using Escherichia coli isolates originating from patients with UTI (n = 205; collected in 2004 to 2013) and food-producing animals (n = 136; collected in 2012 to 2013) in Hong Kong. The oqxAB gene was highly prevalent among NIT-intermediate (11.5% to 45.5%) and -resistant (39.2% to 65.5%) isolates but rare (0% to 1.7%) among NIT-susceptible (NIT-S) isolates. In our isolates, the oqxAB gene was associated with IS26 and was carried by plasmids of diverse replicon types. Multilocus sequence typing revealed that the clones of oqxAB-positive E. coli were diverse. The combination of oqxAB and nfsA mutations was found to be sufficient for high-level NIT resistance. Curing of oqxAB-carrying plasmids from 20 NIT-intermediate/resistant UTI isolates markedly reduced the geometric mean MIC of NIT from 168.9 μg/ml to 34.3 μg/ml. In the plasmid-cured variants, 20% (1/5) of isolates with nfsA mutations were NIT-S, while 80% (12/15) of isolates without nfsA mutations were NIT-S (P = 0.015). The presence of plasmid-based oqxAB increased the mutation prevention concentration of NIT from 128 μg/ml to 256 μg/ml and facilitated the development of clinically important levels of nitrofurantoin resistance. In conclusion, plasmid-mediated oqxAB is an important nitrofurantoin resistance mechanism. There is a great need to monitor the dissemination of this transferable multidrug-resistant efflux pump.

  2. Characterization of molecular mechanisms controlling fabAB transcription in Pseudomonas aeruginosa.

    Directory of Open Access Journals (Sweden)

    Herbert P Schweizer

    Full Text Available BACKGROUND: The FabAB pathway is one of the unsaturated fatty acid (UFA synthesis pathways for Pseudomonas aeruginosa. It was previously noted that this operon was upregulated in biofilms and repressed by exogenous UFAs. Deletion of a 30 nt fabA upstream sequence, which is conserved in P. aeruginosa, P. putida, and P. syringae, led to a significant decrease in fabA transcription, suggesting positive regulation by an unknown positive regulatory mechanism. METHODS/PRINCIPAL FINDINGS: Here, genetic and biochemical approaches were employed to identify a potential fabAB activator. Deletion of candidate genes such as PA1611 or PA1627 was performed to determine if any of these gene products act as a fabAB activator. However, none of these genes were involved in the regulation of fabAB transcription. Use of mariner-based random mutagenesis to screen for fabA activator(s showed that several genes encoding unknown functions, rpoN and DesA may be involved in fabA regulation, but probably via indirect mechanisms. Biochemical attempts performed did fail to isolate an activator of fabAB operon. CONCLUSION/SIGNIFICANCE: The data suggest that fabA expression might not be regulated by protein-binding, but by a distinct mechanism such as a regulatory RNA-based mechanism.

  3. 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.

  4. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

    Science.gov (United States)

    Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

    2014-06-10

    We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. An ab initio quantum chemical investigation of the structure and stability of ozone-water complexes

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Pradeep [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016 (India); Sathyamurthy, N., E-mail: nsath@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016 (India); Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli 140306 (India)

    2013-03-29

    Highlights: ► Eclipse geometry most stable for the 1:1 ozone-water complex. ► Cyclic structure most stable for the 1:2 complex. ► Shift in the vertical electronic excitation energy of ozone due to hydration. - Abstract: Ab initio quantum chemical calculations have been carried out to investigate the structure and stability of 1:1 and 1:2 ozone-water complexes. All the geometries have been optimized at the CCSD level of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The importance of correlation-consistent basis sets in deciding the nature of critical points on these complexes is emphasized. An analysis based on the dipole moment of the complexes and the charge distribution on atoms follows. The effect of ozone molecule on the structure and properties of water dimer is also investigated. Values of the vertical electronic excitation energy and the corresponding transition dipole moment have been calculated for the ozone-water complexes using the multi-reference-configuration-interaction method and the aug-cc-pVTZ basis set. The calculated shift in vibrational frequencies due to complex formation is compared with the earlier reported experimental and theoretical values.

  10. Towards ab initio self-energy embedding theory in quantum chemistry

    CERN Document Server

    Lan, Tran Nguyen; Zgid, Dominika

    2015-01-01

    The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green's function (GF2) method is used to describe the non-local correlations, while the full configuration interaction (FCI) method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to $n-$electron valence state second-order perturbation theory (NEVPT2) with the same active...

  11. Communication: Towards ab initio self-energy embedding theory in quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Lan, Tran Nguyen, E-mail: latran@umich.edu [Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (United States); Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 (United States); Kananenka, Alexei A.; Zgid, Dominika [Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (United States)

    2015-12-28

    The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green’s function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.

  12. Communication: Towards ab initio self-energy embedding theory in quantum chemistry.

    Science.gov (United States)

    Lan, Tran Nguyen; Kananenka, Alexei A; Zgid, Dominika

    2015-12-28

    The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green's function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.

  13. The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations.

    Science.gov (United States)

    Erba, A; Ferrabone, M; Baima, J; Orlando, R; Rérat, M; Dovesi, R

    2013-02-07

    The vibration spectrum of single-walled zigzag boron nitride (BN) nanotubes is simulated with an ab initio periodic quantum chemical method. The trend towards the hexagonal monolayer (h-BN) in the limit of large tube radius R is explored for a variety of properties related to the vibrational spectrum: vibration frequencies, infrared intensities, oscillator strengths, and vibration contributions to the polarizability tensor. The (n,0) family is investigated in the range from n = 6 (24 atoms in the unit cell and tube radius R = 2.5 Å) to n = 60 (240 atoms in the cell and R = 24.0 Å). Simulations are performed using the CRYSTAL program which fully exploits the rich symmetry of this class of one-dimensional periodic systems: 4n symmetry operators for the general (n,0) tube. Three sets of infrared active phonon bands are found in the spectrum. The first one lies in the 0-600 cm(-1) range and goes regularly to zero when R increases; the connection between these normal modes and the elastic and piezoelectric constants of h-BN is discussed. The second (600-800 cm(-1)) and third (1300-1600 cm(-1)) sets tend regularly, but with quite different speed, to the optical modes of the h-BN layer. The vibrational contribution of these modes to the two components (parallel and perpendicular) of the polarizability tensor is also discussed.

  14. 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.

  15. 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.

  16. 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.

  17. 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...

  18. 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.

  19. 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)

  20. 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

  1. 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 ...

  2. 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.

  3. 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.

  4. 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.

  5. 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)

  6. 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...

  7. 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 ...

  8. 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.

  9. 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...

  10. 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.

  11. 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...

  12. 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...

  13. 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 ...

  14. 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 ...

  15. Quantum mechanical force fields for condensed phase molecular simulations

    Science.gov (United States)

    Giese, Timothy J.; York, Darrin M.

    2017-09-01

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

  16. 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.

  17. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens;

    2006-01-01

    Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported...

  18. Mechanical properties of carbynes investigated by ab initio total-energy calculations

    DEFF Research Database (Denmark)

    Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola

    2012-01-01

    As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear...

  19. Quantum mechanical calculations and mineral spectroscopy

    Science.gov (United States)

    Kubicki, J. D.

    2006-05-01

    Interpretation of spectra in systems of environmental interest is not generally straightforward due to the lack of close analogs and a clear structure of some components of the system. Computational chemistry can be used as an objective method to test interpretations of spectra. This talk will focus on applying ab initio methods to complement vibrational, NMR, and EXAFS spectroscopic information. Examples of systems studied include phosphate/Fe-hydroxides, arsenate/Al- and Fe-hydroxide, fractured silica surfaces. Phosphate interactions with Fe-hydroxides are important in controlling nutrient availability in soils and transport within streams. In addition, organo-phosphate bonding may be a key attachment mechanism for bacteria at Fe-oxide surfaces. Interpretation of IR spectra is enhanced by model predictions of vibrational frequencies for various surface complexes. Ab initio calculations were used to help explain As(V) and As(III) adsorption behavior onto amorphous Al- and Fe-hydroxides in conjunction with EXAFS measurements. Fractured silica surfaces have been implicated in silicosis. These calculations test structures that could give rise to radical formation on silica surfaces. Calculations to simulate the creation of Si and SiO radical species on sufaces and their subsequent production of OH radicals will be discussed.

  20. 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.

  1. On Quantum Mechanical Hankel Transform and Its Applications

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Based on our preceding works of how to relate the mathematical Hankel transform to quantum mechanical representation transform and how to express the Bessel equation by an operator identity in some appropriate representations we propose the concept of quantum mechanical Hankel transform with regard to quantum state vectors. Then we discuss its new applications.

  2. Path integration in relativistic quantum mechanics

    CERN Document Server

    Redmount, I H; Redmount, Ian H.; Suen, Wai-Mo

    1993-01-01

    The simple physics of a free particle reveals important features of the path-integral formulation of relativistic quantum theories. The exact quantum-mechanical propagator is calculated here for a particle described by the simple relativistic action proportional to its proper time. This propagator is nonvanishing outside the light cone, implying that spacelike trajectories must be included in the path integral. The propagator matches the WKB approximation to the corresponding configuration-space path integral far from the light cone; outside the light cone that approximation consists of the contribution from a single spacelike geodesic. This propagator also has the unusual property that its short-time limit does not coincide with the WKB approximation, making the construction of a concrete skeletonized version of the path integral more complicated than in nonrelativistic theory.

  3. Problems in quantum mechanics with solutions

    CERN Document Server

    d'Emilio, Emilio

    2017-01-01

    This second edition of an extremely well-received book presents more than 250 nonrelativistic quantum mechanics problems of varying difficulty with the aim of providing students didactic material of proven value, allowing them to test their comprehension and mastery of each subject. The coverage is extremely broad, from themes related to the crisis of classical physics through achievements within the framework of modern atomic physics to lively debated, intriguing aspects relating to, for example, the EPR paradox, the Aharonov-Bohm effect, and quantum teleportation. Compared with the first edition, a variety of improvements have been made and additional topics of interest included, especially focusing on elementary potential scattering. The problems themselves range from standard and straightforward ones to those that are complex but can be considered essential because they address questions of outstanding importance or aspects typically overlooked in primers. The book offers students both an excellent tool f...

  4. Specker's fundamental principle of quantum mechanics

    CERN Document Server

    Cabello, Adan

    2012-01-01

    I draw attention to the fact that three recently proposed physical principles, namely "local orthogonality", "global exclusive disjunction", and "compatible orthogonality" are not new principles, but different versions of a principle that Ernst Specker noticed long ago. I include a video of Specker stating this principle in 2009 in the following terms: "Do you know what, according to me, is the fundamental theorem of quantum mechanics? (...) That is, if you have several questions and you can answer any two of them, then you can also answer all of them". I overview some results that suggest that Specker's principle may be of fundamental importance for explaining quantum contextuality. Specker passed away in December 10, 2011, at the age of 91.

  5. Zeroth WKB Approximation in Quantum Mechanics

    CERN Document Server

    Sergeenko, M N

    2002-01-01

    Solution of the Schr\\"odinger's equation in the zero order WKB approximation is analyzed. We observe and investigate several remarkable features of the WKB$_0$ method. Solution in the whole region is built with the help of simple connection formulas we derive from basic requirements of continuity and finiteness for the wave function in quantum mechanics. We show that, for conservative quantum systems, not only total energy, but also momentum is the constant of motion. We derive the quantization conditions for two and more turning point problems. Exact energy eigenvalues for solvable and some ``insoluble'' potentials are obtained. The eigenfunctions have the form of a standing wave, $A_n\\cos(k_nx+\\delta_n)$, and are the asymptote of the exact solution.

  6. Surveying Students' Understanding of Quantum Mechanics

    CERN Document Server

    Singh, Chandralekha

    2016-01-01

    Development of conceptual multiple-choice tests related to a particular physics topic is important for designing research-based learning tools to reduce the difficulties. We explore the difficulties that the advanced undergraduate and graduate students have with non-relativistic quantum mechanics of one particle in one spatial dimension. We developed a research-based conceptual multiple-choice survey that targets these issues to obtain information about the common difficulties and administered it to more than a hundred students from seven different institutions. The issues targeted in the survey include the set of possible wavefunctions, bound and scattering states, quantum measurement, expectation values, the role of the Hamiltonian, time-dependence of wavefunction and time-dependence of expectation value. We find that the advanced undergraduate and graduate students have many common difficulties with these concepts and that research-based tutorials and peer-instruction tools can significantly reduce these d...

  7. 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.

  8. Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models

    Science.gov (United States)

    Ran, Shi-Ju

    2016-05-01

    In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

  9. Quantum selfish gene (biological evolution in terms of quantum mechanics)

    CERN Document Server

    Ozhigov, Yuri I

    2014-01-01

    I propose to treat the biological evolution of genoms by means of quantum mechanical tools. We start with the concept of meta- gene, which specifies the "selfish gene" of R.Dawkins. Meta- gene encodes the abstract living unity, which can live relatively independently of the others, and can contain a few real creatures. Each population of living creatures we treat as the wave function on meta- genes, which module squared is the total number of creatures with the given meta-gene, and the phase is the sum of "aspirations" to change the classical states of meta- genes. Each individual life thus becomes one of possible outcomes of the virtual quantum measurement of this function. The evolution of genomes is described by the unitary operator in the space of psi-functions or by Kossovsky-Lindblad equation in the case of open biosystems. This operator contains all the information about specific conditions under which individuals are, and how "aspirations" of their meta- genes may be implemented at the biochemical lev...

  10. Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism

    DEFF Research Database (Denmark)

    Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik;

    2016-01-01

    The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R......)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers...... indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site...

  11. Modified Noether theorem and arrow of time in quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Asadov, V V; Kechkin, O V, E-mail: asadov@neurok.co, E-mail: kechkin@gmail.co [Neur OK-III, Lomonosov Moscow State University, Vorob' jovy Gory, 119899 Moscow (Russian Federation)

    2010-06-01

    Relativistic quantum mechanics is presented with modified Noether theorem. It was shown that Noether charges are related with thermodynamic potentials in such scheme. Broken symmetries generated by thermodynamic mode lead to gravity appearance as effective quantum field.

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

    Science.gov (United States)

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

    2014-06-13

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

  13. Quartic quantum theory: an extension of the standard quantum mechanics

    OpenAIRE

    Zyczkowski, Karol

    2008-01-01

    We propose an extended quantum theory, in which the number K of parameters necessary to characterize a quantum state behaves as fourth power of the number N of distinguishable states. As the simplex of classical N-point probability distributions can be embedded inside a higher dimensional convex body of mixed quantum states, one can further increase the dimensionality constructing the set of extended quantum states. The embedding proposed corresponds to an assumption that the physical system ...

  14. A Continuous Transition Between Quantum and Classical Mechanics (I)

    OpenAIRE

    Ghose, Partha

    2001-01-01

    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 formulation of classical mechanics which provides a continuous transition to quantum mechanics via environment-induced decoherence.

  15. 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.

  16. Notions of controllability for quantum mechanical systems

    CERN Document Server

    Albertini, F

    2001-01-01

    In this paper, we define four different notions of controllability of physical interest for multilevel quantum mechanical systems. These notions involve the possibility of driving the evolution operator as well as the state of the system. We establish the connections among these different notions as well as methods to verify controllability. The paper also contains results on the relation between the controllability in arbitrary small time of a system varying on a compact transformation Lie group and the corresponding system on the associated homogeneous space. As an application, we prove that, for the system of two interacting spin 1/2 particles, not every state transfer can be obtained in arbitrary small time.

  17. Euclidean Quantum Mechanics and Universal Nonlinear Filtering

    Directory of Open Access Journals (Sweden)

    Bhashyam Balaji

    2009-02-01

    Full Text Available An important problem in applied science is the continuous nonlinear filtering problem, i.e., the estimation of a Langevin state that is observed indirectly. In this paper, it is shown that Euclidean quantum mechanics is closely related to the continuous nonlinear filtering problem. The key is the configuration space Feynman path integral representation of the fundamental solution of a Fokker-Planck type of equation termed the Yau Equation of continuous-continuous filtering. A corollary is the equivalence between nonlinear filtering problem and a time-varying Schr¨odinger equation.

  18. Quantum mechanics with non-unitary symmetries

    CERN Document Server

    Bistrovic, B

    2000-01-01

    This article shows how to properly extend symmetries of non-relativistic quantum mechanics to include non-unitary representations of Lorentz group for all spins. It follows from this that (almost) all existing relativistic single particle Lagrangians and equations are incorrect. This is shown in particular for Dirac's equation and Proca equations. It is shown that properly constructed relativistic extensions have no negative energies, zitterbewegung effects and have proper symmetric energy-momentum tensor and angular momentum density tensor. The downside is that states with negative norm are inevitable in all representations.

  19. BiHermitian supersymmetric quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Zucchini, Roberto [Dipartimento di Fisica, Universita degli Studi di Bologna, V Irnerio 46, I-40126 Bologna (Italy)

    2007-04-21

    BiHermitian geometry, discovered long ago by Gates, Hull and Rocek, is the most general sigma model target space geometry allowing for (2, 2) world sheet supersymmetry. In this paper, we work out supersymmetric quantum mechanics for a biHermitian target space. We display the full supersymmetry of the model and illustrate in detail its quantization procedure. Finally, we show that the quantized model reproduces the Hodge theory for compact twisted generalized Kaehler manifolds recently developed by Gualtieri. This allows us to recover and put in a broader context the results on the biHermitian topological sigma models obtained by Kapustin and Li.

  20. BiHermitian Supersymmetric Quantum Mechanics

    CERN Document Server

    Zucchini, R

    2006-01-01

    BiHermitian geometry, discovered long ago by Gates, Hull and Rocek, is the most general sigma model target space geometry allowing for (2,2) world sheet supersymmetry. In this paper, we work out supersymmetric quantum mechanics for a biHermitian target space. We display the full supersymmetry of the model and illustrate in detail its quantization procedure. Finally, we show that the quantized model reproduces the Hodge theory for compact twisted generalized Kaehler manifolds recently developed by Gualtieri. This allows us to recover and put in a broader context the results on the biHermitian topological sigma models obtained by Kapustin and Li.

  1. BiHermitian supersymmetric quantum mechanics

    Science.gov (United States)

    Zucchini, Roberto

    2007-04-01

    BiHermitian geometry, discovered long ago by Gates, Hull and Rocek, is the most general sigma model target space geometry allowing for (2, 2) world sheet supersymmetry. In this paper, we work out supersymmetric quantum mechanics for a biHermitian target space. We display the full supersymmetry of the model and illustrate in detail its quantization procedure. Finally, we show that the quantized model reproduces the Hodge theory for compact twisted generalized Kähler manifolds recently developed by Gualtieri in [33]. This allows us to recover and put in a broader context the results on the biHermitian topological sigma models obtained by Kapustin and Li in [9].

  2. The many worlds interpretation of quantum mechanics

    CERN Document Server

    Dewitt, Bryce Seligman

    2015-01-01

    A novel interpretation of quantum mechanics, first proposed in brief form by Hugh Everett in 1957, forms the nucleus around which this book has developed. In his interpretation, Dr. Everett denies the existence of a separate classical realm and asserts the propriety of considering a state vector for the whole universe. Because this state vector never collapses, reality as a whole is rigorously deterministic. This reality, which is described jointly by the dynamical variables and the state vector, is not the reality customarily perceived; rather, it is a reality composed of many worlds. By vir

  3. Classical and quantum Fisher information in the geometrical formulation of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Facchi, Paolo [Dipartimento di Matematica, Universita di Bari, I-70125 Bari (Italy); INFN, Sezione di Bari, I-70126 Bari (Italy); MECENAS, Universita Federico II di Napoli and Universita di Bari (Italy); Kulkarni, Ravi [Vivekananda Yoga Research Foundation, Bangalore 560 080 (India); Man' ko, V.I., E-mail: manko@na.infn.i [P.N. Lebedev Physical Institute, Leninskii Prospect 53, Moscow 119991 (Russian Federation); Marmo, Giuseppe [Dipartimento di Scienze Fisiche, Universita di Napoli ' Federico II' , I-80126 Napoli (Italy); INFN, Sezione di Napoli, I-80126 Napoli (Italy); MECENAS, Universita Federico II di Napoli and Universita di Bari (Italy); Sudarshan, E.C.G. [Department of Physics, University of Texas, Austin, TX 78712 (United States); Ventriglia, Franco [Dipartimento di Scienze Fisiche, Universita di Napoli ' Federico II' , I-80126 Napoli (Italy); INFN, Sezione di Napoli, I-80126 Napoli (Italy); MECENAS, Universita Federico II di Napoli and Universita di Bari (Italy)

    2010-11-01

    The tomographic picture of quantum mechanics has brought the description of quantum states closer to that of classical probability and statistics. On the other hand, the geometrical formulation of quantum mechanics introduces a metric tensor and a symplectic tensor (Hermitian tensor) on the space of pure states. By putting these two aspects together, we show that the Fisher information metric, both classical and quantum, can be described by means of the Hermitian tensor on the manifold of pure states.

  4. Nonequilibrium quantum mechanics: A "hot quantum soup" of paramagnons

    Science.gov (United States)

    Scammell, H. D.; Sushkov, O. P.

    2017-01-01

    Motivated by recent measurements of the lifetime (decay width) of paramagnons in quantum antiferromagnet TlCuCl3, we investigate paramagnon decay in a heat bath and formulate an appropriate quantum theory. Our formulation can be split into two regimes: (i) a nonperturbative, "hot quantum soup" regime where the paramagnon width is comparable to its energy; (ii) a usual perturbative regime where the paramagnon width is significantly lower than its energy. Close to the Neel temperature, the paramagnon width becomes comparable to its energy and falls into the hot quantum soup regime. To describe this regime, we develop a new finite frequency, finite temperature technique for a nonlinear quantum field theory; the "golden rule of quantum kinetics." The formulation is generic and applicable to any three-dimensional quantum antiferromagnet in the vicinity of a quantum critical point. Specifically, we apply our results to TlCuCl3 and find agreement with experimental data. Additionally, we show that logarithmic running of the coupling constant in the upper critical dimension changes the commonly accepted picture of the quantum disordered and quantum critical regimes.

  5. 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

  6. 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.

  7. Molecular model with quantum mechanical bonding information.

    Science.gov (United States)

    Bohórquez, Hugo J; Boyd, Russell J; Matta, Chérif F

    2011-11-17

    The molecular structure can be defined quantum mechanically thanks to the theory of atoms in molecules. Here, we report a new molecular model that reflects quantum mechanical properties of the chemical bonds. This graphical representation of molecules is based on the topology of the electron density at the critical points. The eigenvalues of the Hessian are used for depicting the critical points three-dimensionally. The bond path linking two atoms has a thickness that is proportional to the electron density at the bond critical point. The nuclei are represented according to the experimentally determined atomic radii. The resulting molecular structures are similar to the traditional ball and stick ones, with the difference that in this model each object included in the plot provides topological information about the atoms and bonding interactions. As a result, the character and intensity of any given interatomic interaction can be identified by visual inspection, including the noncovalent ones. Because similar bonding interactions have similar plots, this tool permits the visualization of chemical bond transferability, revealing the presence of functional groups in large molecules.

  8. 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.

  9. 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.

  10. A bilocal picture of quantum mechanics

    Science.gov (United States)

    Withers, L. P., Jr.; Narducci, F. A.

    2015-04-01

    A new, bilocal picture of quantum mechanics is developed. We show that Born’s rule supports a virtual probability for a particle to arrive, as a wave, at any two locations (but no more). We discuss two ways to implement twin detectors suitable for detecting bilocal arrivals. The bilocal picture sheds light on currents in quantum mechanics. We find there are two types of bilocal current density, whose polar form and related mean velocities are given. In the bilocal context, the definitions of both current types simplify. In the unilocal case, the two types become the usual current and a fluctuation current. Their respective mean velocity fields are the usual de Broglie-Madelung-Bohm velocity and the imaginary (osmotic) velocity. We obtain a new, probabilistic Schrödinger equation for the bilocal probability by itself, solve the example of a free particle, develop the dyadic stationary states, and find that the von Neumann equation for time-varying density of states follows directly from the new equation. We also show how to include the electromagnetic potentials in this probabilistic Schrödinger equation.

  11. Geometrical Lorentz Violation and Quantum Mechanical Physics

    CERN Document Server

    Mignani, R; Cardone, F

    2013-01-01

    On the basis of the results of some experiments dealing with the violation of Local Lorentz Invariance (LLI) and on the formalism of the Deformed Special Relativity (DSR), we examine the connections between the local geometrical structure of space-time and the foundation of Quantum Mechanics. We show that Quantum Mechanics, beside being an axiomatic theory, can be considered also a deductive physical theory, deducted from the primary physical principle of Relativistic Correlation. This principle is synonym of LLI and of a rigid and at minkowskian space-time. The results of the experiments mentioned above show the breakdown of LLI and hence the violation of the principle of Relativistic Correlation. The formalism of DSR allows to highlight the deep meaning of LLI breakdown in terms of the geometrical structure of local space-time which, far from being rigid and at, is deformed by the energy of the physical phenomena that take place and in this sense it has an active part in the dynamics of the whole physical p...

  12. Reflections on Friction in Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Yair Rezek

    2010-08-01

    Full Text Available Distinctly quantum friction effects of three types are surveyed: internalfriction, measurement-induced friction, and quantum-fluctuation-induced friction. We demonstrate that external driving will lead to quantum internal friction, and critique the measurement-based interpretation of friction. We conclude that in general systems will experience internal and external quantum friction over and beyond the classical frictional contributions.

  13. Thermo-mechanical challenges for quantum devices

    NARCIS (Netherlands)

    Gielen, A.W.J.; McKenzie, F.V.

    2014-01-01

    In the last few years Technical University of Delft, under leadership of Prof.dr.ir. Leo Kouwenhoven, has developed several successful concepts for quantum devices that are suitable for quantum computing and quantum communication. From a quantum research point of view we are still in a very fundamen

  14. The wave function essays on the metaphysics of quantum mechanics

    CERN Document Server

    Albert, David Z

    2013-01-01

    This is a new volume of original essays on the metaphysics of quantum mechanics. The essays address questions such as: What fundamental metaphysics is best motivated by quantum mechanics? What is the ontological status of the wave function? Does quantum mechanics support the existence of any other fundamental entities, e.g. particles? What is the nature of the fundamental space (or space-time manifold) of quantum mechanics? What is the relationship between the fundamental ontology of quantum mechanics and ordinary, macroscopic objects like tables, chairs, and persons? This collection includes a comprehensive introduction with a history of quantum mechanics and the debate over its metaphysical interpretation focusing especially on the main realist alternatives.

  15. Mechanical momentum in nonequilibrium quantum electrodynamics

    CERN Document Server

    de Haan, M

    2006-01-01

    The reformulation of field theory in which self-energy processes are no longer present [Annals of Physics, {\\bf311} (2004), 314.], [ Progr. Theor. Phys., {\\bf 109} (2003), 881.], [Trends in Statistical Physics {\\bf 3} (2000), 115.] provides an adequate tool to transform Swinger-Dyson equations into a kinetic description outside any approximation scheme. Usual approaches in quantum electrodynamics (QED) are unable to cope with the mechanical momentum of the electron and replace it by the canonical momentum. The use of that unphysical momentum is responsible for the divergences that are removed by the renormalization procedure in the $S$-matrix theory. The connection between distribution functions in terms of the canonical and those in terms of the mechanical momentum is now provided by a dressing operator [Annals of Physics, {\\bf314} (2004), 10] that allows the elimination of the above divergences, as the first steps are illustrated here.

  16. A quantum protective mechanism in photosynthesis

    Science.gov (United States)

    Marais, Adriana; Sinayskiy, Ilya; Petruccione, Francesco; van Grondelle, Rienk

    2015-03-01

    Since the emergence of oxygenic photosynthesis, living systems have developed protective mechanisms against reactive oxygen species. During charge separation in photosynthetic reaction centres, triplet states can react with molecular oxygen generating destructive singlet oxygen. The triplet product yield in bacteria is observed to be reduced by weak magnetic fields. Reaction centres from plants' photosystem II share many features with bacterial reaction centres, including a high-spin iron whose function has remained obscure. To explain observations that the magnetic field effect is reduced by the iron, we propose that its fast-relaxing spin plays a protective role in photosynthesis by generating an effective magnetic field. We consider a simple model of the system, derive an analytical expression for the effective magnetic field and analyse the resulting triplet yield reduction. The protective mechanism is robust for realistic parameter ranges, constituting a clear example of a quantum effect playing a macroscopic role vital for life.

  17. Quantum physics, fuzzy sets and logic steps towards a many-valued interpretation of quantum mechanics

    CERN Document Server

    Pykacz, Jarosław

    2015-01-01

    This Brief presents steps towards elaborating a new interpretation of quantum mechanics based on a specific version of Łukasiewicz infinite-valued logic. It begins with a short survey of main interpretations of quantum mechanics already proposed, as well as various models of many-valued logics and previous attempts to apply them for the description of quantum phenomena. The prospective many-valued interpretation of quantum mechanics is soundly based on a theorem concerning the isomorphic representation of Birkhoff-von Neumann quantum logic in the form of a special Łukasiewicz infinite-valued logic endowed with partially defined conjunctions and disjunctions.

  18. Erwin Schrödinger and Quantum Wave Mechanics

    Directory of Open Access Journals (Sweden)

    John J. O'Connor

    2017-08-01

    Full Text Available The fathers of matrix quantum mechanics believed that the quantum particles are unanschaulich (unvisualizable and that quantum particles pop into existence only when we measure them. Challenging the orthodoxy, in 1926 Erwin Schrödinger developed his wave equation that describes the quantum particles as a packet of quantum probability amplitudes evolving in space and time. Thus, Schrödinger visualized the unvisualizable and lifted the veil that has been obscuring the wonders of the quantum world. Quanta 2017; 6: 48–52.

  19. Classical vs Quantum Mechanics: role of elementary excitations

    CERN Document Server

    Loris, I

    2003-01-01

    Simple theorems relating a quantum mechanical system to the corresponding classical one at equilibrium and connecting the quantum eigenvalues to the frequencies of normal modes oscillations are presented. Corresponding to each quantum eigenfunction, a ` classical eigenfunction' is associated. Those belonging to `elementary excitations' play an important role.

  20. Quantum Hypothesis Testing and Non-Equilibrium Statistical Mechanics

    CERN Document Server

    Jaksic, V; Pillet, C -A; Seiringer, R

    2011-01-01

    We extend the mathematical theory of quantum hypothesis testing to the general $W^*$-algebraic setting and explore its relation with recent developments in non-equilibrium quantum statistical mechanics. In particular, we relate the large deviation principle for the full counting statistics of entropy flow to quantum hypothesis testing of the arrow of time.

  1. Contextual objectivity a realistic interpretation of quantum mechanics

    CERN Document Server

    Grangier, P

    2000-01-01

    An attempt is made to formulate quantum mechanics (QM) in physical rather than in mathematical terms. It is argued that the appropriate conceptual framework for QM is "contextual objectivity", which includes an objective definition of the quantum state. This point of view shines a new light on topics such as the reduction postulate and the quantum measurement process.

  2. Fundamental phenomena of quantum mechanics explored with neutron interferometers

    OpenAIRE

    Klepp, J.; Sponar, S.; Hasegawa, Y.

    2014-01-01

    Ongoing fascination with quantum mechanics keeps driving the development of the wide field of quantum-optics, including its neutron-optics branch. Application of neutron-optical methods and, especially, neutron interferometry and polarimetry has a long-standing tradition for experimental investigations of fundamental quantum phenomena. We give an overview of related experimental efforts made in recent years.

  3. Anyons in quantum mechanics with a minimal length

    CERN Document Server

    Buisseret, Fabien

    2016-01-01

    The existence of anyons, \\textit{i.e.} quantum states with an arbitrary spin, is a generic feature of standard quantum mechanics in $(2+1)-$dimensional Minkowski spacetime. Here it is shown that relativistic anyons may exist also in quantum theories where a minimal length is present. The interplay between minimal length and arbitrary spin effects are discussed.

  4. Student Understanding of Time Dependence in Quantum Mechanics

    Science.gov (United States)

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

    2015-01-01

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

  5. Student Understanding of Time Dependence in Quantum Mechanics

    Science.gov (United States)

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

    2015-01-01

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

  6. Li ion diffusion mechanisms in LiFePO4: an ab initio molecular dynamics study.

    Science.gov (United States)

    Yang, Jianjun; Tse, John S

    2011-11-17

    The mechanisms for thermal (self) diffusion of Li ions in fully lithiated LiFePO(4) have been investigated with spin polarized ab initio molecular dynamics calculations. The effect of electron correlation is taken into account with the GGA+U formalism. It was found that Li ion diffusion is not a continuous process but through a series of jumps from one site to another. A dominant process is the hopping between neighboring Li sites around the PO(4) groups, which results in a zigzag pathway along the crystallographic b-axis. This observation is in agreement with a recent neutron diffraction experiment. A second process involves the collaborative movements of the Fe ions leading to the formation of antisite defects and promotes Li diffusion across the Li ion channels. The finding of the second mechanism demonstrates the benefit of ab initio molecular dynamics simulation in sampling diffusion pathways that may not be anticipated.

  7. 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.

  8. Surveying Instructors' Attitudes and Approaches to Teaching Quantum Mechanics

    CERN Document Server

    Siddiqui, Shabnam

    2016-01-01

    Understanding instructor attitudes and approaches to teaching quantum mechanics can be helpful in developing research-based learning tools. Here we discuss the findings from a survey in which 13 instructors reflected on issues related to quantum mechanics teaching. Topics included opinions about the goals of a quantum mechanics course, general challenges in teaching the subject, student preparation for the course, comparison between their own learning of quantum mechanics vs. how they teach it and the extent to which contemporary topics are incorporated into the syllabus.

  9. John S. Bell on the foundations of quantum mechanics

    CERN Document Server

    Bell, John S; Gottfried, Kurt; Veltman, Martinus J G

    2001-01-01

    This book is the most complete collection of John S Bell's research papers, review articles and lecture notes on the foundations of quantum mechanics. Some of this material has hitherto been difficult to access. The book also appears in a paperback edition, aimed at students and young researchers. This volume will be very useful to researchers in the foundations and applications of quantum mechanics. Contents: (1) On the Problem of Hidden Variables in Quantum Mechanics; (2) On the Einstein-Podolsky-Rosen Paradox; (3) The Moral Aspect of Quantum Mechanics; (4) Introduction to the Hidden-Variabl

  10. Quantum mechanics emerging from stochastic dynamics of virtual particles

    CERN Document Server

    Tsekov, R

    2015-01-01

    It is demonstrated how quantum mechanics emerges from the stochastic dynamics of force-carriers. It is shown that the quantum Moyal equation corresponds to some dynamic correlations between the momentum of a real particle and the position of a virtual particle, which are not present in classical mechanics. The new concept throws light on the physical meaning of quantum theory, showing that the Planck constant square is a second-second cross-cumulant. The novel approach to quantum systems is extended to the relativistic case and an expression is derived for the relativistic mass in the Wigner quantum phase-space.

  11. Quantum mechanics, strong emergence and ontological non-reducibility

    CERN Document Server

    Gambini, Rodolfo; Pullin, Jorge

    2015-01-01

    We show that a new interpretation of quantum mechanics, in which the notion of event is defined without reference to measurement or observers, allows to construct a quantum general ontology based on systems, states and events. Unlike the Copenhagen interpretation, it does not resort to elements of a classical ontology. The quantum ontology in turn allows us to recognize that a typical behavior of quantum systems exhibits strong emergence and ontological non-reducibility. Such phenomena are not exceptional but natural, and are rooted in the basic mathematical structure of quantum mechanics.

  12. Tampering detection system using quantum-mechanical systems

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-12-13

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

  13. Quantum mechanical effects of topological origin

    Science.gov (United States)

    Duru, I. H.

    1993-01-01

    Following a brief review of the original Casimir and Aharonov-Bohm effects, some other effects of similar natures are mentioned. A Casimir interaction between AB fluxes is presented. Possible realizations of the Casimir effects for massive charged fields in solid state structures and a new AB effect for photons are suggested.

  14. Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

    Science.gov (United States)

    Sun, Qiming; Chan, Garnet Kin-Lic

    2014-09-09

    Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.

  15. Statistical origin of classical mechanics and quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Chu, S. (Department of Physics, University of California, Riverside, California 92521 (United States))

    1993-11-01

    The classical action for interacting strings, obtained by generalizing the time-symmetric electrodynamics of Wheeler and Feynman, is exactly additive. The additivity of the string action suggests a connection between the area of the string world sheets and entropy. We find that the action principle of classical mechanics is the condition that the total entropy of the strings be at an extremum, and the path-integral representation of the quantum density matrix element is an approximation to the partition function of the string theory.

  16. Canonical transforms, quantumness and probability representation of quantum mechanics

    CERN Document Server

    Man'ko, Margarita A

    2011-01-01

    The linear canonical transforms of position and momentum are used to construct the tomographic probability representation of quantum states where the fair probability distribution determines the quantum state instead of the wave function or density matrix. The example of Moshinsky shutter problem is considered.

  17. Dynamical phase transitions in quantum mechanics

    Directory of Open Access Journals (Sweden)

    Rotter Ingrid

    2012-02-01

    Full Text Available The nucleus is described as an open many-body quantum system with a non-Hermitian Hamilton operator the eigenvalues of which are complex, in general. The eigenvalues may cross in the complex plane (exceptional points, the phases of the eigenfunctions are not rigid in approaching the crossing points and the widths bifurcate. By varying only one parameter, the eigenvalue trajectories usually avoid crossing and width bifurcation occurs at the critical value of avoided crossing. An analog spectroscopic redistribution takes place for discrete states below the particle decay threshold. By this means, a dynamical phase transition occurs in the many-level system starting at a critical value of the level density. Hence the properties of the low-lying nuclear states (described well by the shell model and those of highly excited nuclear states (described by random ensembles differ fundamentally from one another. The statement of Niels Bohr on the collective features of compound nucleus states at high level density is therefore not in contradiction to the shell-model description of nuclear (and atomic states at low level density. Dynamical phase transitions are observed experimentally in different quantum mechanical systems by varying one or two parameters.

  18. Internal clock formulation of quantum mechanics

    Science.gov (United States)

    Małkiewicz, Przemysław; Miroszewski, Artur

    2017-08-01

    The basic tenet of the present work is the assumption of the lack of external and fixed time in the Universe. This assumption is best embodied by general relativity, which replaces the fixed space-time structure with the gravitational field, which is subject to dynamics. The lack of time does not imply the lack of evolution but rather brings to the forefront the role of internal clocks which are some largely arbitrary internal degrees of freedom with respect to which the evolution of timeless systems can be described. We take this idea seriously and try to understand what it implies for quantum mechanics when the fixed external time is replaced by an arbitrary internal clock. We put the issue in a solid, mathematically rigorous framework. We find that the dynamical interpretation of a quantum state of a timeless system depends on the employed internal clock. In particular, we find that the continuous spectra of well-known dynamical observables like the position of a free particle on the real line may turn discrete if measured in unusual clocks. We discuss the meaning of our result for attempts at quantization of global gravitational degrees of freedom.

  19. Causal localizations in relativistic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Castrigiano, Domenico P. L., E-mail: castrig@ma.tum.de; Leiseifer, Andreas D., E-mail: andreas.leiseifer@tum.de [Fakultät für Mathematik, TU München, Boltzmannstraße 3, 85747 Garching (Germany)

    2015-07-15

    Causal localizations describe the position of quantum systems moving not faster than light. They are constructed for the systems with finite spinor dimension. At the center of interest are the massive relativistic systems. For every positive mass, there is the sequence of Dirac tensor-localizations, which provides a complete set of inequivalent irreducible causal localizations. They obey the principle of special relativity and are fully Poincaré covariant. The boosters are determined by the causal position operator and the other Poincaré generators. The localization with minimal spinor dimension is the Dirac localization. Thus, the Dirac equation is derived here as a mere consequence of the principle of causality. Moreover, the higher tensor-localizations, not known so far, follow from Dirac’s localization by a simple construction. The probability of localization for positive energy states results to be described by causal positive operator valued (PO-) localizations, which are the traces of the causal localizations on the subspaces of positive energy. These causal Poincaré covariant PO-localizations for every irreducible massive relativistic system were, all the more, not known before. They are shown to be separated. Hence, the positive energy systems can be localized within every open region by a suitable preparation as accurately as desired. Finally, the attempt is made to provide an interpretation of the PO-localization operators within the frame of conventional quantum mechanics attributing an important role to the negative energy states.

  20. Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

    Science.gov (United States)

    Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

    2011-01-01

    Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

  1. Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital-quantum master equation method.

    Science.gov (United States)

    Kishi, Ryohei; Fujii, Hiroaki; Kishimoto, Shingo; Murata, Yusuke; Ito, Soichi; Okuno, Katsuki; Shigeta, Yasuteru; Nakano, Masayoshi

    2012-05-03

    We develop novel calculation and analysis methods for the dynamic first hyperpolarizabilities β [the second-order nonlinear optical (NLO) properties at the molecular level] in the second-harmonic generation based on the quantum master equation method combined with the ab initio molecular orbital (MO) configuration interaction method. As examples, we have evaluated off-resonant dynamic β values of donor (NH(2))- and/or acceptor (NO(2))-substituted benzenes using these methods, which are shown to reproduce those by the conventional summation-over-states method well. The spatial contributions of electrons to the dynamic β of these systems are also analyzed using the dynamic β density and its partition into the MO contributions. The present results demonstrate the advantage of these methods in unraveling the mechanism of dynamic NLO properties and in building the structure-dynamic NLO property relationships of real molecules.

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

    Science.gov (United States)

    Plotnitsky, Arkady

    2014-12-01

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

  3. Unification of General Relativity and Quantum Mechanics

    CERN Document Server

    Widmer, H

    2005-01-01

    Physics cannot determine what mass is; it can only normalize it - by a given volume: one liter of water corresponds to one kilogram, and so does everything else that shows the same inertia or weight - whatever mass itself was. In the same manner physics is not able to explain inertia or gravity, or to specify the reasons for a constant speed of light, a fundament of special relativity, or the Einstein-De Broglie relations, the basis of quantum mechanics. Even its very core, the Schroedinger Equation, is introduced into the world of physics as a good guess. Would we picture the universe itself as a continuum in space-time all these questions are solved automatically.

  4. 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.

  5. 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.

  6. 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.

  7. Quantum mechanics in an evolving Hilbert space

    CERN Document Server

    Artacho, Emilio

    2016-01-01

    Many basis sets for electronic structure calculations evolve with varying external parameters, such as moving atoms in dynamic simulations, giving rise to extra derivative terms in the dynamical equations. Here we revisit these derivatives in the context of differential geometry, thereby obtaining a more transparent formalisation, and a geometrical perspective for better understanding the resulting equations. The effect of the evolution of the basis set within the spanned Hilbert space separates explicitly from the effect of the turning of the space itself when moving in parameter space, as the tangent space turns when moving in a curved space. New insights are obtained using familiar concepts in that context such as the Riemann curvature. The differential geometry is not strictly that for curved spaces as in general relativity, a more adequate mathematical framework being provided by fibre bundles. The language used here, however, will be restricted to tensors and basic quantum mechanics. The local gauge imp...

  8. Recent experimental progresses in testing Quantum Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Brida, Giorgio; Genovese, Marco; Piacentini, Fabrizio, E-mail: m.genovese@inrim.it [INRIM, strada delle Cacce 91, 10135 Torino (Italy)

    2011-07-08

    In this paper we will show some recent experiments performed in the 'Carlo Novero' labs of the Optics Division of the National Institute of Metrological Research (INRIM, Torino, Italy), in order to discriminate between Standard Quantum Mechanics and some specific, restricted class of Hidden Variable Theories (HVTs). The first experiment will be on the testing of two restricted Local Realistic Theories (LRTs), properly built to describe polarization entangled photons experiments, whose inequalities are not affected by the detection loophole. The second and third experiments instead will perform the Alicki - Van Ryn non-classicality test on single particles, by means of two different setups based on heralded single photon sources.

  9. Quantum mechanics in terms of realism

    CERN Document Server

    Jabs, A

    1996-01-01

    We expound an alternative to the Copenhagen interpretation of the formalism of nonrelativistic quantum mechanics. The basic difference is that the new interpretation is formulated in the language of epistemological realism. It involves a change in some basic physical concepts. The \\psi function is no longer interpreted as a probability amplitude of the observed behavior of an elementary particle but as an objective physical field representing the particle itself. The particles are thus extended objects whose extension varies in time according to the variation of \\psi . They are considered as fundamental regions of space with no internal structure. This implies some kind of nonlocality. Symmetrization of the configuration space wave function is interpreted as a mathematical description of a physical process, which also leads to nonlocal effects. Special consideration is given to the problem of measurement, the reduction process, Schr\\"odinger's cat, Wigner's friend, the Einstein-Podolsky-Rosen correlations, fi...

  10. Transition Decomposition of Quantum Mechanical Evolution

    CERN Document Server

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

    2011-01-01

    We show that the existence of the family of self-adjoint Lyapunov operators introduced in [J. Math. Phys. 51, 022104 (2010)] allows for the decomposition of the state of a quantum mechanical system into two parts: A past time asymptote, which is asymptotic to the state of the system at t goes to minus infinity and vanishes at t goes to plus infinity, and a future time asymptote, which is asymptotic to the state of the system at t goes to plus infinity and vanishes at t goes to minus infinity. We demonstrate the usefulness of this decomposition for the description of resonance phenomena by considering the resonance scattering of a particle off a square barrier potential. We show that the past time asymptote captures the behavior of the resonance. In particular, it exhibits the expected exponential decay law and spatial probability distribution.

  11. Compact Extra Dimensions in Quantum Mechanics

    CERN Document Server

    Deutschmann, Nicolas

    2016-01-01

    Extra-dimensions are a common topic in popular descriptions of theoretical physics with which undergraduate student most often have no contact in physics courses. This paper shows how students could be introduced to this topic by presenting an approach to two basic consequences of the presence of compact extra-dimensions based on undergraduate-level physics. The insensibility of low-energy physics to compact extra dimensions is illustrated in the context of non-relativistic quantum mechanics and the prediction of Kaluza-Klein excitations of particles is discussed in the framework of relativistic wave-equations. An exercise that could be used as a follow-up to the "particle in a box" is proposed.

  12. Quantum mechanics of a generalised rigid body

    CERN Document Server

    Gripaios, Ben

    2015-01-01

    We consider the quantum version of Arnold's generalisation of a rigid body in classical mechanics. Thus, we quantise the motion on an arbitrary Lie group manifold of a particle whose classical trajectories correspond to the geodesics of any one-sided-invariant metric. We show how the derivation of the spectrum of energy eigenstates can be simplified by making use of automorphisms of the Lie algebra and (for groups of Type I) by methods of harmonic analysis. As examples, we consider all connected and simply-connected Lie groups up to dimension 3. This includes the universal cover of the archetypical rigid body, along with a number of new exactly-solvable models. We also discuss a possible application to the topical problem of quantising a perfect fluid.

  13. Waveform information from quantum mechanical entropy

    Science.gov (United States)

    Funkhouser, Scott; Suski, William; Winn, Andrew

    2016-06-01

    Although the entropy of a given signal-type waveform is technically zero, it is nonetheless desirable to use entropic measures to quantify the associated information. Several such prescriptions have been advanced in the literature but none are generally successful. Here, we report that the Fourier-conjugated `total entropy' associated with quantum-mechanical probabilistic amplitude functions (PAFs) is a meaningful measure of information in non-probabilistic real waveforms, with either the waveform itself or its (normalized) analytic representation acting in the role of the PAF. Detailed numerical calculations are presented for both adaptations, showing the expected informatic behaviours in a variety of rudimentary scenarios. Particularly noteworthy are the sensitivity to the degree of randomness in a sequence of pulses and potential for detection of weak signals.

  14. Objectivity versus Completeness in Quantum Mechanics

    CERN Document Server

    Garola, C; Garola, Claudio; Sozzo, Sandro

    2003-01-01

    The old Bohr--Einstein debate about the completeness of quantum mechanics (QM) was held on an ontological ground but can be transferred at a semantic level. Indeed every physical theory adopts, explicitly or not, a truth theory for its observative language, in terms of which the notions of semantic objectivity and semantic completeness can be introduced and inquired. In particular, standard QM adopts a verificationist theory of truth (empirical verificationism) that implies its semantic nonobjectivity; moreover, we show in this paper that standard QM is semantically complete, which accords with Bohr's thesis. On the other hand, one of the authors has provided an interpretation of QM (Semantic Realism, or SR, interpretation) that adopts a Tarskian theory of truth as correspondence for the observative language of QM (which was previously mantained to be impossible): according to this interpretation QM is semantically objective, yet incomplete. Thus, standard QM and the SR interpretation of QM come to opposite c...

  15. Lectures on quantum mechanics with problems, exercises and their solutions

    CERN Document Server

    Basdevant, Jean-Louis

    2016-01-01

    The new edition of this remarkable text offers the reader a conceptually strong introduction to quantum mechanics, but goes beyond this to present a fascinating tour of modern theoretical physics. Beautifully illustrated and engagingly written, it starts with a brief overview of diverse topics across physics including nanotechnology, statistical physics, materials science, astrophysics, and cosmology. The core of the book covers both established and emerging aspects of quantum mechanics. A concise introduction to traditional quantum mechanics covers the Schrödinger equation, Hilbert space, the algebra of observables, hydrogen atom, spin and Pauli principle. Modern features of the field are presented by exploring entangled states, Bell's inequality, quantum cryptography, quantum teleportation and quantum mechanics in the universe. This new edition has been enchanced through the addition of numerous problems with detailed solutions, an introduction to the mathematical tools needed and expanded discussion of th...

  16. New methods for quantum mechanical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Ward Hugh [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1996-12-01

    Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L2) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC- can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC- geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H3O- system, providing information about the potential energy surface for the OH + H2 reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the

  17. Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics

    Science.gov (United States)

    Li, Guodong; Aydemir, Umut; Wood, Max; Goddard, William A., III; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey

    2017-07-01

    Lanthanum telluride (La3Te4) is an n-type high-performance thermoelectric material in the high temperature range, but its mechanical properties remain unknown. Since we want robust mechanical properties for their integration into industrial applications, we report here quantum mechanics (QM) simulations to determine the ideal strength and deformation mechanisms of La3Te4 under pure shear deformations. Among all plausible shear deformation paths, we find that shearing along the (0 0 1)/ slip system has the lowest ideal shear strength of 0.99 GPa, making it the most likely slip system to be activated under pressure. We find that the long range La-Te ionic interactions play the predominant role in resisting shear deformation. To enhance the mechanical strength, we suggest improving the long ionic La-Te bond stiffness to strengthen the ionic La-Te framework in La3Te4 by a defect-engineering strategy, such as partial substitution of La by Ce or Pr having isotypic crystal structures. This work provides the fundamental information to understand the intrinsic mechanics of La3Te4.

  18. Ab-initio density functional theory study of a WO3 NH3-sensing mechanism

    Institute of Scientific and Technical Information of China (English)

    Hu Ming; Zhang Jie; Wang Wei-Dan; Qin Yu-Xiang

    2011-01-01

    WO3 bulk and various surfaces are studied by an ab-initio density functional theory technique.The band structures and electronic density states of WO3 bulk are investigated.The surface energies of different WO3 surfaces are compared and then the(002)surface with minimum energy is computed for its NH3 sensing mechanism which explains the results in the experiments.Three adsorption sites are considered.According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site O1c,the NH3 sensing mechanism is obtained.

  19. Time-dependant cosmological interpretation of quantum mechanics

    CERN Document Server

    Moulay, Emmanuel

    2015-01-01

    The aim of this article is to define a time-dependant cosmological interpretation of quantum mechanics in the context of a multiverse coming from eternal inflation. A common notion of time is defined for observers in similar observable universes by using the holographic principle. It is the time elapsed since the post-inflationary epoch. With this improvement, the cosmological interpretation of quantum mechanics becomes a full interpretation of quantum mechanics where the unitary evolution of quantum states is preserved. Moreover, it is well suited for eternal inflation .

  20. On Scale Invariance and Anomalies in Quantum Mechanics

    CERN Document Server

    Cabo-Montes de Oca, Alejandro; Mercado, H

    1997-01-01

    We re-consider the quantum mechanics of scale invariant potentials in two dimensions. The breaking of scale invariance by quantum effects is analyzed by the explicit evaluation of the phase shift and the self-adjoint extension method. We argue that the breaking of scale invariance reported in the literature for the $\\delta$(r) potential, is an example of explicit and not an anomaly or quantum mechanical symmetry breaking.