Perspective: Ab initio force field methods derived from quantum mechanics
Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.
2018-03-01
It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.
International Nuclear Information System (INIS)
Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.
2013-01-01
Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment
Moin, Syed Tarique; Hofer, Thomas S; Weiss, Alexander K H; Rode, Bernd M
2013-07-07
Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.
Hernández Velázquez, J D; Barroso-Flores, J; Gama Goicochea, A
2016-11-23
Two of the most commonly encountered friction-reducing agents used in plastic sheet production are the amides known as erucamide and behenamide, which despite being almost identical chemically, lead to markedly different values of the friction coefficient. To understand the origin of this contrasting behavior, in this work we model brushes made of these two types of linear-chain molecules using quantum mechanical numerical simulations under the density functional theory at the B97D/6-31G(d,p) level of theory. Four chains of erucamide and behenamide were linked to a 2 × 10 zigzag graphene sheet and optimized both in vacuum and in continuous solvent using the SMD implicit solvation model. We find that erucamide chains tend to remain closer together through π-π stacking interactions arising from the double bonds located at C13-C14, a feature behenamide lacks, and thus a more spread configuration is obtained with the latter. It is argued that this arrangement of the erucamide chains is responsible for the lower friction coefficient of erucamide brushes, compared with behenamide brushes, which is a macroscopic consequence of cooperative quantum mechanical interactions. While only quantum level interactions are modeled here, we show that behenamide chains are more spread out in the brush than erucamide chains as a consequence of those interactions. The spread-out configuration allows more solvent particles to penetrate the brush, leading in turn to more friction, in agreement with macroscopic measurements and mesoscale simulations of the friction coefficient reported in the literature.
Steel — ab Initio: Quantum Mechanics Guided Design of New Fe-Based Materials
Prahl, Ulrich; Bleck, Wolfgang; Saeed-Akbari, Alireza
This contribution reports the results of the collaborative research unit SFB 761 "Steel — ab initio", a cooperative project between RWTH Aachen University and the Max-Planck-Institute for Iron Research in Düsseldorf (MPIE) financed by the German Research Foundation (DFG). For the first time, it is exploited how ab initio approaches may lead to a detailed understanding and thus to a specific improvement of material development. The challenge lies in the combination of abstract natural science theories with rather engineering-like established concepts. Aiming at the technological target of the development of a new type of structural materials based on Fe-Mn-C alloys, the combination of ab initio and engineering methods is new, but could be followed quite successfully. Three major topics are treated in this research unit: a) development of a new method for material- and process-development based on ab initio calculations; b) design of a new class of structural materials with extraordinary property combinations; c) acceleration of development time and reduction of experimental efforts and complexity for material- and process-development. In the present work, an overview of the results of the first five years as well as an outlook for the upcoming three-year period is given.
Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.
1998-08-01
A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.
Noel, Yves; D'arco, Philippe; Demichelis, Raffaella; Zicovich-Wilson, Claudio M; Dovesi, Roberto
2010-03-01
Nanotubes can be characterized by a very high point symmetry, comparable or even larger than the one of the most symmetric crystalline systems (cubic, 48 point symmetry operators). For example, N = 2n rototranslation symmetry operators connect the atoms of the (n,0) nanotubes. This symmetry is fully exploited in the CRYSTAL code. As a result, ab initio quantum mechanical large basis set calculations of carbon nanotubes containing more than 150 atoms in the unit cell become very cheap, because the irreducible part of the unit cell reduces to two atoms only. The nanotube symmetry is exploited at three levels in the present implementation. First, for the automatic generation of the nanotube structure (and then of the input file for the SCF calculation) starting from a two-dimensional structure (in the specific case, graphene). Second, the nanotube symmetry is used for the calculation of the mono- and bi-electronic integrals that enter into the Fock (Kohn-Sham) matrix definition. Only the irreducible wedge of the Fock matrix is computed, with a saving factor close to N. Finally, the symmetry is exploited for the diagonalization, where each irreducible representation is separately treated. When M atomic orbitals per carbon atom are used, the diagonalization computing time is close to Nt, where t is the time required for the diagonalization of each 2M x 2M matrix. The efficiency and accuracy of the computational scheme is documented. (c) 2009 Wiley Periodicals, Inc.
Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals
Energy Technology Data Exchange (ETDEWEB)
Huke, A.; Chun, S.M.; Biller, A.; Heide, P. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); Czerski, K. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); University of Szczecin, Institute of Physics, Szczecin (Poland)
2008-02-15
In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required. (orig.) 3.
Denning, Elizabeth J; Mackerell, Alexander D
2011-04-20
Deoxyribonucleic acid (DNA) is composed of five major elements carbon, hydrogen, nitrogen, oxygen, and phosphorus. The substitution of any of these elements in DNA would be anticipated to have major biological implications. However, recent studies have suggested that the substitution of arsenic into DNA (As-DNA) in bacteria may be possible. To help evaluate this possibility, ab initio quantum mechanical calculations are used to show that arsenodiester and phosphodiester linkages have similar geometric and conformational properties. Based on these results, it is suggested that the As-DNA will have similar conformational properties to phosphorus-based DNA, including the maintenance of base stacking.
International Nuclear Information System (INIS)
Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao
2009-01-01
A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.
International Nuclear Information System (INIS)
Anon.
1990-01-01
The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum
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...
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
International Nuclear Information System (INIS)
Rae, A.I.M.
1981-01-01
This book, based on a thirty lecture course given to students at the beginning of their second year, covers the quantum mechanics required by physics undergraduates. Early chapters deal with wave mechanics, including a discussion of the energy states of the hydrogen atom. These are followed by a more formal development of the theory, leading to a discussion of some advanced applications and an introduction to the conceptual problems associated with quantum measurement theory. Emphasis is placed on the fundamentals of quantum mechanics. Problems are included at the end of each chapter. (U.K.)
International Nuclear Information System (INIS)
Basdevant, J.L.; Dalibard, J.; Joffre, M.
2008-01-01
All physics is quantum from elementary particles to stars and to the big-bang via semi-conductors and chemistry. This theory is very subtle and we are not able to explain it without the help of mathematic tools. This book presents the principles of quantum mechanics and describes its mathematical formalism (wave function, Schroedinger equation, quantum operators, spin, Hamiltonians, collisions,..). We find numerous applications in the fields of new technologies (maser, quantum computer, cryptography,..) and in astrophysics. A series of about 90 exercises with their answers is included. This book is based on a physics course at a graduate level. (A.C.)
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.
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.
Quantumness beyond quantum mechanics
International Nuclear Information System (INIS)
Sanz, Ángel S
2012-01-01
Bohmian mechanics allows us to understand quantum systems in the light of other quantum traits than the well-known ones (coherence, diffraction, interference, tunnelling, discreteness, entanglement, etc.). Here the discussion focusses precisely on two of these interesting aspects, which arise when quantum mechanics is thought within this theoretical framework: the non-crossing property, which allows for distinguishability without erasing interference patterns, and the possibility to define quantum probability tubes, along which the probability remains constant all the way. Furthermore, taking into account this hydrodynamic-like description as a link, it is also shown how this knowledge (concepts and ideas) can be straightforwardly transferred to other fields of physics (for example, the transmission of light along waveguides).
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
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.
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.
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
International Nuclear Information System (INIS)
Ghatak, A.K.; Lokanathan, S.
1975-01-01
This textbook on quantum mechanics is intended for students at the graduate and post-graduate level. A balanced account of theory and applications is presented. Emphasis is laid on making results plausible and methods to be followed in solving problems. The various chapters in the book are devoted to the following: (1) Wave particle duality and uncertainty principle (2) Wave packets and time-dependent Schroedinger equation (3) Simple solutions of Schroedinger equation (4) Vector spaces and linear operators : Dirac notation (5) Angular momentum and spin (6) Addition of angular momenta (7) Time independent perturbation theory (8) The variational method (9) The WKB approximation (10) Elementary theory of scattering (11) Time-dependent perturbation theory (12) Motion in a magnetic field (13) Interaction of radiation with matter and (14) Relativistic theory. (A.K.)
Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide
Ceriotti, Michele; Miceli, Giacomo; Pietropaolo, Antonino; Colognesi, Daniele; Nale, Angeloclaudio; Catti, Michele; Bernasconi, Marco; Parrinello, Michele
2010-11-01
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first-principles calculations is challenging because of the huge computational effort required by conventional techniques. Here we present the first ab initio application of a recently developed stochastic scheme, which allows to approximate nuclear quantum effects inexpensively. The proton momentum distribution of lithium imide, a material of interest for hydrogen storage, was experimentally measured by inelastic neutron-scattering experiments and compared with the outcome of quantum thermostatted ab initio dynamics. We obtain favorable agreement between theory and experiments for this purely quantum-mechanical property, thereby demonstrating that it is possible to improve the modeling of complex hydrogen-containing materials without additional computational effort.
Quantum mechanics with quantum time
International Nuclear Information System (INIS)
Kapuscik, E.
1984-01-01
Using a non-canonical Lie structure of classical mechanics a new algebra of quantum mechanical observables is constructed. The new algebra, in addition to the notion of classical time, makes it possible to introduce the notion of quantum time. A new type of uncertainty relation is derived. (author)
Ab initio quantum chemistry for combustion
International Nuclear Information System (INIS)
Page, M.; Lengsfield, B.H.
1991-01-01
Advances in theoretical and computational methods, coupled with the rapid development of powerful and inexpensive computers, fuel the current rapid development in computational quantum chemistry (QC). Nowhere is this more evident than in the areas of QC most relevant to combustion: the description of bond breaking and rate phenomena. although the development of faster computers with larger memories has had a major impact on the scope of problems that can be addressed with QC, the development of new theoretical techniques and capabilities is responsible for adding new dimensions in QC and has paved the way for the unification of QC electronic structure calculations with statistical and dynamical models of chemical reactions. These advances will be stressed in this chapter. This paper describes past accomplishments selectively to set the stage for discussion of ideas or techniques that we believe will have significant impact on combustion research. Thus, the focus of the chapter is as much on the future as it is on the past
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...
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.
Quantum mechanics. An introduction
International Nuclear Information System (INIS)
Lesch, H.
2008-01-01
The following topics are dealt with: The way to quantum mechanics starting from thermal radiation and the stability of matter, Heisenberg's uncertainty relation, the impact of quantum mechanics on technology, the description of the big bang by means of quantum mechanics
Testing Nonassociative Quantum Mechanics.
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.
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...
International Nuclear Information System (INIS)
Pavel Bona
2000-01-01
The work can be considered as an essay on mathematical and conceptual structure of nonrelativistic quantum mechanics which is related here to some other (more general, but also to more special and 'approximative') theories. Quantum mechanics is here primarily reformulated in an equivalent form of a Poisson system on the phase space consisting of density matrices, where the 'observables', as well as 'symmetry generators' are represented by a specific type of real valued (densely defined) functions, namely the usual quantum expectations of corresponding selfjoint operators. It is shown in this paper that inclusion of additional ('nonlinear') symmetry generators (i. e. 'Hamiltonians') into this reformulation of (linear) quantum mechanics leads to a considerable extension of the theory: two kinds of quantum 'mixed states' should be distinguished, and operator - valued functions of density matrices should be used in the role of 'nonlinear observables'. A general framework for physical theories is obtained in this way: By different choices of the sets of 'nonlinear observables' we obtain, as special cases, e.g. classical mechanics on homogeneous spaces of kinematical symmetry groups, standard (linear) quantum mechanics, or nonlinear extensions of quantum mechanics; also various 'quasiclassical approximations' to quantum mechanics are all sub theories of the presented extension of quantum mechanics - a version of the extended quantum mechanics. A general interpretation scheme of extended quantum mechanics extending the usual statistical interpretation of quantum mechanics is also proposed. Eventually, extended quantum mechanics is shown to be (included into) a C * -algebraic (hence linear) quantum theory. Mathematical formulation of these theories is presented. The presentation includes an analysis of problems connected with differentiation on infinite-dimensional manifolds, as well as a solution of some problems connected with the work with only densely defined unbounded
Advanced Visual Quantum Mechanics
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.
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.
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.
Quantum mechanics in chemistry
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
Quantum mechanics and computation
International Nuclear Information System (INIS)
Cirac Sasturain, J. I.
2000-01-01
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
Quantum mechanics for pedestrians
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...
Classicality in quantum mechanics
International Nuclear Information System (INIS)
Dreyer, Olaf
2007-01-01
In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity
Classicality in quantum mechanics
Energy Technology Data Exchange (ETDEWEB)
Dreyer, Olaf [Theoretical Physics, Blackett Laboratory, Imperial College London, London, SW7 2AZ (United Kingdom)
2007-05-15
In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity.
Introduction to quantum mechanics
Phillips, A C
2003-01-01
Introduction to Quantum Mechanics is an introduction to the power and elegance of quantum mechanics. Assuming little in the way of prior knowledge, quantum concepts are carefully and precisely presented, and explored through numerous applications and problems. Some of the more challenging aspects that are essential for a modern appreciation of the subject have been included, but are introduced and developed in the simplest way possible.Undergraduates taking a first course on quantum mechanics will find this text an invaluable introduction to the field and help prepare them for more adv
Dirac, Paul Adrien Maurice
1964-01-01
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
Laskin, Nick
2018-01-01
Fractional quantum mechanics is a recently emerged and rapidly developing field of quantum physics. This is the first monograph on fundamentals and physical applications of fractional quantum mechanics, written by its founder. The fractional Schrödinger equation and the fractional path integral are new fundamental physical concepts introduced and elaborated in the book. The fractional Schrödinger equation is a manifestation of fractional quantum mechanics. The fractional path integral is a new mathematical tool based on integration over Lévy flights. The fractional path integral method enhances the well-known Feynman path integral framework. Related topics covered in the text include time fractional quantum mechanics, fractional statistical mechanics, fractional classical mechanics and the α-stable Lévy random process. The book is well-suited for theorists, pure and applied mathematicians, solid-state physicists, chemists, and others working with the Schrödinger equation, the path integral technique...
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
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...... noise limit. The demonstrated protocol opens up new opportunities for quantum microscopy, quantum metrology and quantum information processing....
Locality and quantum mechanics.
Unruh, W G
2018-07-13
It is argued that it is best not to think of quantum mechanics as non-local, but rather that it is non-realistic.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).
Maximally causal quantum mechanics
International Nuclear Information System (INIS)
Roy, S.M.
1998-01-01
We present a new causal quantum mechanics in one and two dimensions developed recently at TIFR by this author and V. Singh. In this theory both position and momentum for a system point have Hamiltonian evolution in such a way that the ensemble of system points leads to position and momentum probability densities agreeing exactly with ordinary quantum mechanics. (author)
Frappier, Mélanie
2018-03-01
A century after its inception, quantum mechanics continues to puzzle us with dead-and-alive cats, waves "collapsing" into particles, and "spooky action at a distance." In his first book, What Is Real?, science writer and astrophysicist Adam Becker sets out to explore why the physics community is still arguing today about quantum mechanics's true meaning.
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.
International Nuclear Information System (INIS)
Omnes, R.
2000-01-01
The author presents the interpretation of quantum mechanics in a simple and direct way. This book may be considered as a complement of specialized books whose aim is to present the mathematical developments of quantum mechanics. As early as the beginning of quantum theory, Bohr, Heisenberg and Pauli proposed the basis of what is today called the interpretation of Copenhagen. This interpretation is still valid but 2 important discoveries have led to renew some aspects of the interpretation of Copenhagen. The first one was the discovery of the decoherence phenomenon which is responsible for the absence of quantum interferences in the macroscopic world. The second discovery was the achievement of the complete derivation of classical physics from quantum physics, it means that the classical determinism fits in the framework of quantum probabilism. A short summary ends each chapter. (A.C.)
Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds
International Nuclear Information System (INIS)
Feng Yexin; Chen Ji; Wang Enge; Li Xin-Zheng
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. (topical review)
Supersymmetry in quantum mechanics
Cooper, Fred; Sukhatme, Uday
2001-01-01
This invaluable book provides an elementary description of supersymmetric quantum mechanics which complements the traditional coverage found in the existing quantum mechanics textbooks. It gives physicists a fresh outlook and new ways of handling quantum-mechanical problems, and also leads to improved approximation techniques for dealing with potentials of interest in all branches of physics. The algebraic approach to obtaining eigenstates is elegant and important, and all physicists should become familiar with this. The book has been written in such a way that it can be easily appreciated by
Wu, Xiangyang
1999-07-01
The heterocyclic amine 2-amino-3-methylimidazo (4, 5-f) quinoline (IQ) is one of a number of carcinogens found in barbecued meat and fish. It induces tumors in mammals and is probably involved in human carcinogenesis, because of great exposure to such food carcinogens. IQ is biochemically activated to a derivative which reacts with DNA to form a covalent adduct. This adduct may deform the DNA and consequently cause a mutation. which may initiate carcinogenesis. To understand this cancer initiating event, it is necessary to obtain atomic resolution structures of the damaged DNA. No such structures are available experimentally due to synthesis difficulties. Therefore, we employ extensive molecular mechanics and dynamics calculations for this purpose. The major IQ-DNA adduct in the specific DNA sequence d(5'G1G2C G3CCA3') - d(5'TGGCGCC3') with IQ modified at G3 is studied. The d(5'G1G2C G3CC3') sequence has recently been shown to be a hot-spot for mutations when IQ modification is at G3. Although this sequence is prone to -2 deletions via a ``slippage mechanism'' even when unmodified, a key question is why IQ increases the mutation frequency of the unmodified DNA by about 104 fold. Is there a structural feature imposed by IQ that is responsible? The molecular mechanics and dynamics program AMBER for nucleic acids with the latest force field was chosen for this work. This force field has been demonstrated to reproduce well the B-DNA structure. However, some parameters, the partial charges, bond lengths and angles, dihedral parameters of the modified residue, are not available in the AMBER database. We parameterized the force field using high level ab initio quantum calculations. We created 800 starting conformations which uniformly sampled in combination at 18° intervals three torsion angles that govern the IQ-DNA orientations, and energy minimized them. The most important structures are abnormal; the IQ damaged guanine is rotated out of its standard B
Relativistic quantum mechanics
International Nuclear Information System (INIS)
Ollitrault, J.Y.
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.)
Mathematics and quantum mechanics
International Nuclear Information System (INIS)
Santander, M.
2000-01-01
Several episodes in the relation between Mathematics and Quantum Mechanics are discussed; and the emphasis is put in the existence of multiple and sometimes unexpected connections between ideas originating in Mathematics and in Quantum Physics. The question of the unresasonable effectiveness of Mathematics in Physics is also presented in the same light. (Author) 3 refs
Chester, Marvin
2003-01-01
Introductory text examines the classical quantum bead on a track: its state and representations; operator eigenvalues; harmonic oscillator and bound bead in a symmetric force field; and bead in a spherical shell. Also, spin, matrices and structure of quantum mechanics; simplest atom; indistinguishable particles; and stationary-state perturbation theory.
Weinberg, Steven
2015-09-01
Preface; Notation; 1. Historical introduction; 2. Particle states in a central potential; 3. General principles of quantum mechanics; 4. Spin; 5. Approximations for energy eigenstates; 6. Approximations for time-dependent problems; 7. Potential scattering; 8. General scattering theory; 9. The canonical formalism; 10. Charged particles in electromagnetic fields; 11. The quantum theory of radiation; 12. Entanglement; Author index; Subject index.
Beyond conventional quantum mechanics
International Nuclear Information System (INIS)
Ghirardi, C.
1991-10-01
The author reviews some recent attempts to overcome the conceptual difficulties encountered by trying to interpret quantum mechanics as giving a complete, objective and unified description of natural phenomena. 38 refs
International Nuclear Information System (INIS)
Basdevant, J.L.
1983-01-01
This book is the second part of the physic lectures on quantum mechanics from Ecole Polytechnique. It contains some physic complements a little more thoroughly studied, mathematical complements to which refer, and an exercise and problem collection [fr
International Nuclear Information System (INIS)
Basdevant, J.L.
1983-01-01
From important experiment descriptions (sometimes, intentionally simplified), the essential concepts in Quantum Mechanics are first introduced. Wave function notion is described, Schroedinger equation is established, and, after applications rich in physical signification, quantum state and Hilbert space formalism are introduced, which will help to understand many essential phenomena. Then the quantum mechanic general formulation is written and some important consequences are deduced. This formalism is applied to a simple physical problem series (angular momentum, hydrogen atom, etc.) aiming at assimilating the theory operation and its application [fr
Supersymmetric symplectic quantum mechanics
de Menezes, Miralvo B.; Fernandes, M. C. B.; Martins, Maria das Graças R.; Santana, A. E.; Vianna, J. D. M.
2018-02-01
Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.
Weinberg, Steven
2013-01-01
Nobel Laureate Steven Weinberg combines his exceptional physical insight with his gift for clear exposition to provide a concise introduction to modern quantum mechanics. Ideally suited to a one-year graduate course, this textbook is also a useful reference for researchers. Readers are introduced to the subject through a review of the history of quantum mechanics and an account of classic solutions of the Schrödinger equation, before quantum mechanics is developed in a modern Hilbert space approach. The textbook covers many topics not often found in other books on the subject, including alternatives to the Copenhagen interpretation, Bloch waves and band structure, the Wigner–Eckart theorem, magic numbers, isospin symmetry, the Dirac theory of constrained canonical systems, general scattering theory, the optical theorem, the 'in-in' formalism, the Berry phase, Landau levels, entanglement and quantum computing. Problems are included at the ends of chapters, with solutions available for instructors at www.cam...
International Nuclear Information System (INIS)
Landsberg, P.T.
1988-01-01
It is suggested that an oversight occurred in classical mechanics when time-derivatives of observables were treated on the same footing as the undifferentiated observables. Removal of this oversight points in the direction of quantum mechanics. Additional light is thrown on uncertainty relations and on quantum mechanics, as a possible form of a subtle statistical mechanics, by the formulation of a classical uncertainty relation for a very simple model. The existence of universal motion, i.e., of zero-point energy, is lastly made plausible in terms of a gravitational constant which is time-dependent. By these three considerations an attempt is made to link classical and quantum mechanics together more firmly, thus giving a better understanding of the latter
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.
Supersymmetry and quantum mechanics
International Nuclear Information System (INIS)
Cooper, F.; Sukhatme, U.
1995-01-01
In the past ten years, the ideas of supersymmetry have been profitably applied to many nonrelativistic quantum mechanical problems. In particular, there is now a much deeper understanding of why certain potentials are analytically solvable and an array of powerful new approximation methods for handling potentials which are not exactly solvable. In this report, we review the theoretical formulation of supersymmetric quantum mechanics and discuss many applications. Exactly solvable potentials can be understood in terms of a few basic ideas which include supersymmetric partner potentials, shape invariance and operator transformations. Familiar solvable potentials all have the property of shape invariance. We describe new exactly solvable shape invariant potentials which include the recently discovered self-similar potentials as a special case. The connection between inverse scattering, isospectral potentials and supersymmetric quantum mechanics is discussed and multi-soliton solutions of the KdV equation are constructed. Approximation methods are also discussed within the framework of supersymmetric quantum mechanics and in particular it is shown that a supersymmetry inspired WKB approximation is exact for a class of shape invariant potentials. Supersymmetry ideas give particularly nice results for the tunneling rate in a double well potential and for improving large N expansions. We also discuss the problem of a charged Dirac particle in an external magnetic field and other potentials in terms of supersymmetric quantum mechanics. Finally, we discuss structures more general than supersymmetric quantum mechanics such as parasupersymmetric quantum mechanics in which there is a symmetry between a boson and a para-fermion of order p. ((orig.))
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.
Axiomation of quantum mechanics
International Nuclear Information System (INIS)
Kotecky, R.
1975-01-01
Deeper understanding of the basic structure of the formalism of the modern quantum theory (as has been established during its 50 years' stormy development) has been brought about by its axiomatization - by founding the formalism merely on experimentally directly accountable postulates without referring to historical development, without any a priori nonessential or empirically nonexplicable assumptions. A summary is given of the common formalism of quantum mechanics and its most significant axiomatizations. The assumptions are discussed under which respective axiomatically described abstract structures may be modelled by means of the common formalisn of quantum theory (established on the theory of Hilbert spaces). (author)
Time Dependent Quantum Mechanics
Morrison, Peter G.
2012-01-01
We present a systematic method for dealing with time dependent quantum dynamics, based on the quantum brachistochrone and matrix mechanics. We derive the explicit time dependence of the Hamiltonian operator for a number of constrained finite systems from this formalism. Once this has been achieved we go on to calculate the wavevector as a function of time, in order to demonstrate the use of matrix methods with respect to several concrete examples. Interesting results are derived for elliptic ...
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.
Proceedings of quantum field theory, quantum mechanics, and quantum optics
International Nuclear Information System (INIS)
Dodonov, V.V.; Man; ko, V.I.
1991-01-01
This book contains papers presented at the XVIII International Colloquium on Group Theoretical Methods in Physics held in Moscow on June 4-9, 1990. Topics covered include; applications of algebraic methods in quantum field theory, quantum mechanics, quantum optics, spectrum generating groups, quantum algebras, symmetries of equations, quantum physics, coherent states, group representations and space groups
Manin's quantum spaces and standard quantum mechanics
International Nuclear Information System (INIS)
Floratos, E.G.
1990-01-01
Manin's non-commutative coordinate algebra of quantum groups is shown to be identical, for unitary coordinates, with the conventional operator algebras of quantum mechanics. The deformation parameter q is a pure phase for unitary coordinates. When q is a root of unity. Manin's algebra becomes the matrix algebra of quantum mechanics for a discretized and finite phase space. Implications for quantum groups and the associated non-commutative differential calculus of Wess and Zumino are discussed. (orig.)
Fundamentals of Quantum Mechanics
Tang, C. L.
2005-06-01
Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors
Relativistic Quantum Mechanics
International Nuclear Information System (INIS)
Antoine, J-P
2004-01-01
The aim of relativistic quantum mechanics is to describe the finer details of the structure of atoms and molecules, where relativistic effects become nonnegligible. It is a sort of intermediate realm, between the familiar nonrelativistic quantum mechanics and fully relativistic quantum field theory, and thus it lacks the simplicity and elegance of both. Yet it is a necessary tool, mostly for quantum chemists. Pilkuhn's book offers to this audience an up-to-date survey of these methods, which is quite welcome since most previous textbooks are at least ten years old. The point of view of the author is to start immediately in the relativistic domain, following the lead of Maxwell's equations rather than classical mechanics, and thus to treat the nonrelativistic version as an approximation. Thus Chapter 1 takes off from Maxwell's equations (in the noncovariant Coulomb gauge) and gradually derives the basic aspects of Quantum Mechanics in a rather pedestrian way (states and observables, Hilbert space, operators, quantum measurement, scattering,. Chapter 2 starts with the Lorentz transformations, then continues with the Pauli spin equation and the Dirac equation and some of their applications (notably the hydrogen atom). Chapter 3 is entitled 'Quantum fields and particles', but falls short of treating quantum field theory properly: only creation/annihilation operators are considered, for a particle in a box. The emphasis is on two-electron states (the Pauli principle, the Foldy--Wouthuysen elimination of small components of Dirac spinors, Breit projection operators. Chapter 4 is devoted to scattering theory and the description of relativistic bound states. Chapter 5, finally, covers hyperfine interactions and radiative corrections. As we said above, relativistic quantum mechanics is by nature limited in scope and rather inelegant and Pilkuhn's book is no exception. The notation is often heavy (mostly noncovariant) and the mathematical level rather low. The central topic
Fundamentals of quantum mechanics
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.
Fundamentals of quantum mechanics
Erkoc, Sakir
2006-01-01
HISTORICAL EXPERIMENTS AND THEORIESDates of Important Discoveries and Events Blackbody RadiationPhotoelectrice Effect Quantum Theory of Spectra TheComptone Effect Matterwaves, the de Broglie HypothesisThe Davisson -Germer Experiment Heisenberg's Uncertainity PrincipleDifference Between Particles and Waves Interpretation of the Wavefunction AXIOMATIC STRUCTURE OF QUANTUM MECHANICSThe Necessity of Quantum TheoryFunction Spaces Postulates of Quantum Mechanics The Kronecker Delta and the Dirac Delta Function Dirac Notation OBSERVABLES AND SUPERPOSITIONFree Particle Particle In A Box Ensemble Average Hilbert -Space Interpretation The Initial Square Wave Particle Beam Superposition and Uncertainty Degeneracy of States Commutators and Uncertainty TIME DEVELOPMENT AND CONSERVATION THEOREMSTime Development of State Functions, The Discrete Case The Continuous Case, Wave Packets Particle Beam Gaussian Wave Packet Free Particle Propagator The Limiting Cases of the Gaussian Wave Packets Time Development of Expectation Val...
Quantum mechanics selected topics
Perelomov, Askold Mikhailovich
1998-01-01
It can serve as a good supplement to any quantum mechanics textbook, filling the gap between standard textbooks and higher-level books on the one hand and journal articles on the other. This book provides a detailed treatment of the scattering theory, multidimensional quasi-classical approximation, non-stationary problems for oscillators and the theory of unstable particles. It will be useful for postgraduate students and researchers who wish to find new, interesting information hidden in the depths of non-relativistic quantum mechanics.
Noncommutative quantum mechanics
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.
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
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.
Ellerman, David
2014-03-01
In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantum mechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.
Supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Crombrugghe, M. de; Rittenberg, V.
1982-12-01
We give a general construction for supersymmetric Hamiltonians in quantum mechanics. We find that N-extended supersymmetry imposes very strong constraints, and for N > 4 the Hamiltonian is integrable. We give a variety of examples, for one-particle and for many-particle systems, in different numbers of dimensions. (orig.)
International Nuclear Information System (INIS)
Weinberg, Steven
2015-01-01
Quantum mechanics represents the central revolution of modern natural science and reaches in its importance farely beyond physics. Neither chemistry nor biology on the molecular scale would be understandable without it. Modern information technology from the laptop over the mobile telephone and the flat screen until the supercomputer would be unthinkable without quantum-mechanical effects. It desribes the world on the atomic and subatomic scale and is by this the starting point of our modern worldview. The Nobel-prize carrier Steven Weinberg has done ever among others by his theory of the unification of the weak and the electromagnetic interaction one of the most important contributions to this revolution. In this book he reproduces his personal view of quantum mechanics, which captivates by its strictly logic construction, precise linguistic representation, and mathematical clearness and completeness. This book appeals to studyings of natural sciences, especially of physics. Accompanied is the test by exercise problems, which allow the studying to apply immediately the knowledge, but also test their understanding. Because of its precision and clearness ''Lectures on Quantum Mechanics'' by Weinberg is also essentially suited for the self-study.
Theoretical physics. Quantum mechanics
International Nuclear Information System (INIS)
Rebhan, Eckhard
2008-01-01
From the first in two comprehensive volumes appeared Theoretical Physics of the author by this after Mechanics and Electrodynamics also Quantum mechanics appears as thinner single volume. First the illustrative approach via wave mechanics is reproduced. The more abstract Hilbert-space formulation introduces the author later by postulates, which are because of the preceding wave mechanics sufficiently plausible. All concepts of quantum mechanics, which contradict often to the intuitive understanding formed by macroscopic experiences, are extensively discussed and made by means of many examples as well as problems - in the largest part provided with solutions - understandable. To the interpretation of quantum mechanics an extensive special chapter is dedicated. this book arose from courses on theoretical physics, which the author has held at the Heinrich-Heine University in Duesseldorf, and was in numerous repetitions fitted to the requirement of the studyings. it is so designed that it is also after the study suited as reference book or for the renewing. All problems are very thoroughly and such extensively studied that each step is separately reproducible. About motivation and good understandability is cared much
International Nuclear Information System (INIS)
Rovelli, C.
1996-01-01
I suggest that the common unease with taking quantum mechanics as a fundamental description of nature (the open-quotes measurement problemclose quotes) could derive from the use of an incorrect notion, as the unease with the Lorentz transformations before Einstein derived from the notion of observer-independent time. I suggest that this incorrect notion that generates the unease with quantum mechanics is the notion of open-quotes observer-independent stateclose quotes of a system, or open-quotes observer-independent values of physical quantities.close quotes I reformulate the problem of the open-quotes interpretation of quantum mechanicsclose quotes as the problem of deriving the formalism from a set of simple physical postulates. I consider a reformulation of quantum mechanics in terms of information theory. All systems are assumed to be equivalent, there is no observer-observed distinction, and the theory describes only the information that systems have about each other; nevertheless, the theory is complete
The essentials of quantum mechanics
International Nuclear Information System (INIS)
Omnes, R.
2006-09-01
This book is an introduction to quantum mechanics, the author explains the foundation, interpretation and today limits of this science. The consequences of quantum concepts are reviewed through the lens of recent experimental data. In that way, issues like wave-particle duality, uncertainty principle, decoherence, relationship with classical mechanics or the unicity of reality, issues that were difficult to grasp before, appear now clearer. The book has been divided into 8 chapters: 1) possibility and chance, 2) quantum formalism, 3) fundamental quantum concepts, 4) how to deal with quantum mechanics, 5) decoherence theory, 6) the quantum logic system, 7) the emergence of classical physics, and 8) quantum measurements. (A.C.)
Renormalisation in Quantum Mechanics, Quantum Instantons and Quantum Chaos
Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.
2001-01-01
We suggest how to construct non-perturbatively a renormalized action in quantum mechanics. We discuss similarties and differences with the standard effective action. We propose that the new quantum action is suitable to define and compute quantum instantons and quantum chaos.
Quantum mechanics and electrodynamics
Zamastil, Jaroslav
2017-01-01
This book highlights the power and elegance of algebraic methods of solving problems in quantum mechanics. It shows that symmetries not only provide elegant solutions to problems that can be solved exactly, but also substantially simplify problems that must be solved approximately. Furthermore, the book provides an elementary exposition of quantum electrodynamics and its application to low-energy physics, along with a thorough analysis of the role of relativistic, magnetic, and quantum electrodynamic effects in atomic spectroscopy. Included are essential derivations made clear through detailed, transparent calculations. The book’s commitment to deriving advanced results with elementary techniques, as well as its inclusion of exercises will enamor it to advanced undergraduate and graduate students.
Mathur, Vishnu S
2008-01-01
NEED FOR QUANTUM MECHANICS AND ITS PHYSICAL BASIS Inadequacy of Classical Description for Small Systems Basis of Quantum Mechanics Representation of States Dual Vectors: Bra and Ket Vectors Linear Operators Adjoint of a Linear Operator Eigenvalues and Eigenvectors of a Linear Operator Physical Interpretation Observables and Completeness Criterion Commutativity and Compatibility of Observables Position and Momentum Commutation Relations Commutation Relation and the Uncertainty ProductAppendix: Basic Concepts in Classical MechanicsREPRESENTATION THEORY Meaning of Representation How to Set up a Representation Representatives of a Linear Operator Change of Representation Coordinate Representation Replacement of Momentum Observable p by -ih d/dqIntegral Representation of Dirac Bracket A2|F|A1> The Momentum Representation Dirac Delta FunctionRelation between the Coordinate and Momentum RepresentationsEQUATIONS OF MOTIONSchrödinger Equation of Motion Schrödinger Equation in the Coordinate Representation Equation o...
International Nuclear Information System (INIS)
Vladimirov, V.S.; Volovich, I.V.
1988-01-01
Quantum mechanics above the field of p-adic numbers is constructed. Three formulations of p-adic quantum mechanics are considered: 1) quantum mechanics with complex-valued wave functions and p-adic coordinates and pulses; an approach based on Weyl representation is suggested; 2) the probability (Euclidean) formulation; 3) the secondary quantization representation (Fock representation) with p-adic wave functions
Quantum mechanics. 2. printing (paperback).
International Nuclear Information System (INIS)
Lipkin, H.J.
1986-01-01
Intended for a first year graduate course in quantum mechanics, this collection of topics can also be considered as a set of self-contained 'monographs for pedestrians' on the Moessbauer effect, many-body quantum mechanics, kaon physics, scattering theory, Feynman diagrams, symmetries and relativistic quantum mechanics. (Auth.)
Symmetry and quantum mechanics
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.
Supersymmetry in quantum mechanics
International Nuclear Information System (INIS)
Lahiri, A.; Roy, P.K.; Bagghi, B.
1990-01-01
A pedagogical review on supersymmetry in quantum mechanics is presented which provides a comprehensive coverage of the subject. First, the key ingredients of the quantization of the systems with anticommuting variables are discussed. The supersymmetric Hamiltonian in quantum mechanics is then constructed by emphasizing the role of partner potentials and the superpotentials. The authors also make explicit the mathematical formulation of the Hamiltonian by considering in detail the N = 1 and N = 2 supersymmetric (quantum) mechanics. Supersymmetry is then discussed in the context of one-dimensional problems and the importance of the factorization method is highlighted. They treat in detail the technique of constructing a hierarchy of Hamiltonians employing the so-called 'shape-invariance' of potentials. To make transparent the relationship between supersymmetry and solvable potentials, they also solve several examples. They then go over the formulation of supersymmetry in radial problems, paying a special attention to the Coulomb and isotropic oscillator potentials. They show that the ladder operator technique may be suitable modified in higher dimensions for generating isospectral Hamiltonians. Next, the criteria for the breaking of supersymmetry is considered and their range of applicability is examined by suitably modifying he definition of Witten's index. Finally, the authors perform some numerical calculations for a class of potentials to show how a modified WKB approximation works in supersymmetric cases
Modern logic and quantum mechanics
International Nuclear Information System (INIS)
Garden, R.W.
1984-01-01
The book applies the methods of modern logic and probabilities to ''interpreting'' quantum mechanics. The subject is described and discussed under the chapter headings: classical and quantum mechanics, modern logic, the propositional logic of mechanics, states and measurement in mechanics, the traditional analysis of probabilities, the probabilities of mechanics and the model logic of predictions. (U.K.)
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...
Supersymmetric quantum mechanics: another nontrivial quantum superpotential
International Nuclear Information System (INIS)
Cervero, J.M.
1991-01-01
A nontrivial example of a quantum superpotential in the framework of supersymmetric quantum mechanics is constructed using integrable soliton-like functions. The model is shown to be fully solvable and some consequences regarding the physical properties of the model such as transparence and boundary effects are discussed. (orig.)
Postulates of quantum mechanics
International Nuclear Information System (INIS)
Cohen-Tannoudji, Claude; Diu, Bernard; Laloe, Franck.
1977-01-01
Postulates of quantum mechanics and physical interpretation on observables and their measurement are presented. The physical content of Schroedinger equation, the superposition principle and the physical forecastings are also exposed. In complement are also presented: physical study of a particle in a infinite potential well; study of probability current; mean deviations of two conjugate observables; measurements on a part only of a physical system; density operator; evolution operator; Heisenberg and Schoredinger pictures; gauge invariance; propagator of the Schroedinger equation; unsteady levels lifetime; bound states of a particle in a potential well of any shape; non-bound states of a particle in a well or a potential barrier of some shape; quantum properties of a particle in a one-dimensional periodic structure [fr
Bananaworld quantum mechanics for primates
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...
Quantum mechanics theory and experiment
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...
Emergent mechanics, quantum and un-quantum
Ralston, John P.
2013-10-01
There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications
Quantum 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.)
Quantum mechanics of leptogenesis
International Nuclear Information System (INIS)
Mendizabal Cofre, Sebastian
2009-07-01
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.)
International Nuclear Information System (INIS)
Cisneros S, A.; McIntosh, H.V.
1982-01-01
A discussion of the nature of quantum mechanical resonances is presented from the point of view of the spectral theory of operators. In the case of Bohr-Feshbach resonances, graphs are presented to illustrate the theory showing the decay of a doubly excited metastable state and the excitation of the resonance by an incident particle with proper energy. A characterization of resonances is given as well as a procedure to determine widths using the spectral density function. A sufficient condition is given for the validity of the Breit-Wigner formula for Bohr-Feshbach resonances. (author)
International Nuclear Information System (INIS)
Torre, A.C. de la; Mirabella, D.; Izus, G.
1990-01-01
The so called diffraction experiments are explained making no reference to any wave whatsoever. It is proposed that these waves are a mere mathematical artifact without any physical reality. If propensities and transmission between them are accepted as a physical reality, then the wave concept can be set aside along with duality and complementarity, thus eliminating controversy on the interpretation of quantum mechanics. An outline is made of the formulation of the theory based on the preparation of the system according to propensities and the transmission between them. (Author). 19 refs., 1 fig
Classical Mechanics as Nonlinear Quantum Mechanics
International Nuclear Information System (INIS)
Nikolic, Hrvoje
2007-01-01
All measurable predictions of classical mechanics can be reproduced from a quantum-like interpretation of a nonlinear Schroedinger equation. The key observation leading to classical physics is the fact that a wave function that satisfies a linear equation is real and positive, rather than complex. This has profound implications on the role of the Bohmian classical-like interpretation of linear quantum mechanics, as well as on the possibilities to find a consistent interpretation of arbitrary nonlinear generalizations of quantum mechanics
Quantum mechanics in complex systems
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
Bell's theorem and quantum mechanics
Rosen, Nathan
1994-02-01
Bell showed that assuming locality leads to a disagreement with quantum mechanics. Here the nature of the nonlocality that follows from quantum mechanics is investigated. Note by the Editor—Readers will recognize Professor Rosen, author of this paper, as one of the co-authors of the famous EPR paper, Albert Einstein, Boris Podolsky, and Nathan Rosen, ``Can Quantum-Mechanical Description of Physical Reality be considered Complete?'', Phys. Rev. 47, 770-780 (1935). Robert H. Romer, Editor
Quantum mechanics and Bell's inequalities
International Nuclear Information System (INIS)
Jones, R.T.; Adelberger, E.G.
1994-01-01
Santos argues that, if one interprets probabilities as ratios of detected events to copies of the physical system initially prepared, the quantum mechanical predictions for the classic tests of Bell's inequalities do not violate the inequalities. Furthermore, he suggests that quantum mechanical states which do violate the inequalities are not physically realizable. We discuss a physically realizable experiment, meeting his requirements, where quantum mechanics does violate the inequalities
A textbook of quantum mechanics
International Nuclear Information System (INIS)
Mathews, P.M.; Venkatesan, K.
1977-01-01
After briefly surveying the inadequacy of the classical ideas and elementary older quantum theory, the ideas of wave mechanics, the postulates of quantum mechanics, exactly soluble problems, approximation techniques, scattering theory, angular momentum, time dependent problems and the basic ideas of relativistic quantum mechanics are discussed. The book is meant for the Master of Science degree course students of Indian Universities. (M.G.B.)
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
International Nuclear Information System (INIS)
Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo
2015-01-01
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
Statistical ensembles in quantum mechanics
International Nuclear Information System (INIS)
Blokhintsev, D.
1976-01-01
The interpretation of quantum mechanics presented in this paper is based on the concept of quantum ensembles. This concept differs essentially from the canonical one by that the interference of the observer into the state of a microscopic system is of no greater importance than in any other field of physics. Owing to this fact, the laws established by quantum mechanics are not of less objective character than the laws governing classical statistical mechanics. The paradoxical nature of some statements of quantum mechanics which result from the interpretation of the wave functions as the observer's notebook greatly stimulated the development of the idea presented. (Auth.)
Quantum Mechanics for Electrical Engineers
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
Conceptual foundations of quantum mechanics
International Nuclear Information System (INIS)
Shimony, A.
1989-01-01
Radical innovation in the quantum mechanical framework such as objective indefiniteness, objective chance, objective probability, potentiality, entanglement and quantum nonlocality are discussed and related to the standard formalism. Examples are given which though problematic in classical mechanics are simply explained with these new concepts. Evidence is presented that the conceptual innovations of quantum mechanics cannot be separated from its predictive power. Proposals for solving ''the reduction of the wave packet'' anomaly are presented. Further radical innovations in quantum mechanics are anticipated. (U.K.)
Quantum mechanics the theoretical minimum
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.
Ab initio theory of the N2V defect in diamond for quantum memory implementation
Udvarhelyi, Péter; Thiering, Gergő; Londero, Elisa; Gali, Adam
2017-10-01
The N2V defect in diamond is characterized by means of ab initio methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes the energy levels of correlated excited states induced by this defect. By determining its critical magneto-optical parameters, we propose to realize a long-living quantum memory by N2V defect, i.e., H 3 color center in diamond.
Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation
Directory of Open Access Journals (Sweden)
Jiyoung Kang
2012-01-01
Full Text Available Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. A UNIX-shell-based interface program connecting the quantum mechanics (QMs and molecular mechanics (MMs calculation engines, GAMESS and AMBER, was developed in our lab. The system was applied to a metalloenzyme, azurin, and PU.1-DNA complex; thereby, the significance of the environmental effects on the electronic structures of the site of interest was elucidated. Subsequently, hybrid QM/MM molecular dynamics (MD simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction in leucyl-tRNA synthetase complexed with the misaminoacylated tRNALeu, and a novel mechanism of the enzymatic reaction was revealed. Thus, our interface program can play a critical role as a powerful tool for state-of-the-art sophisticated hybrid ab initio QM/MM MD simulations of large systems, such as biological macromolecules.
Decoherence in quantum mechanics and quantum cosmology
Hartle, James B.
1992-01-01
A sketch of the quantum mechanics for closed systems adequate for cosmology is presented. This framework is an extension and clarification of that of Everett and builds on several aspects of the post-Everett development. It especially builds on the work of Zeh, Zurek, Joos and Zeh, and others on the interactions of quantum systems with the larger universe and on the ideas of Griffiths, Omnes, and others on the requirements for consistent probabilities of histories.
Quantum mechanics II advanced topics
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.
Introduction to quantum statistical mechanics
International Nuclear Information System (INIS)
Bogolyubov, N.N.; Bogolyubov, N.N.
1980-01-01
In a set of lectures, which has been delivered at the Physical Department of Moscow State University as a special course for students represented are some basic ideas of quantum statistical mechanics. Considered are in particular, the Liouville equations in classical and quantum mechanics, canonical distribution and thermodynamical functions, two-time correlation functions and Green's functions in the theory of thermal equilibrium
Quantum mechanics & the big world
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
QUANTUM MECHANICS WITHOUT STATISTICAL POSTULATES
International Nuclear Information System (INIS)
Geiger, G.
2000-01-01
The Bohmian formulation of quantum mechanics describes the measurement process in an intuitive way without a reduction postulate. Due to the chaotic motion of the hidden classical particle all statistical features of quantum mechanics during a sequence of repeated measurements can be derived in the framework of a deterministic single system theory
Quantum mechanics and its limits
International Nuclear Information System (INIS)
Lamehi-Rachti, M.; Mittig, W.
1977-01-01
Bell has shown (Bell's inequality) that local hidden variable theories lead to predictions in contradiction with quantum mechanics. This has been tested in low energy proton-proton scattering by the simultaneous measurement of the polarisation of the two protons. The results are in agreement with quantum mechanics and thus in contradiction with the inequality of Bell [fr
Foundations of Quantum Mechanics and Quantum Computation
Aspect, Alain; Leggett, Anthony; Preskill, John; Durt, Thomas; Pironio, Stefano
2013-03-01
I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantum mechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantum mechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.
On Galilean covariant quantum mechanics
International Nuclear Information System (INIS)
Horzela, A.; Kapuscik, E.; Kempczynski, J.; Joint Inst. for Nuclear Research, Dubna
1991-08-01
Formalism exhibiting the Galilean covariance of wave mechanics is proposed. A new notion of quantum mechanical forces is introduced. The formalism is illustrated on the example of the harmonic oscillator. (author)
Quantum mechanics a fundamental approach
Wan, K Kong
2018-01-01
The mathematical formalism of quantum theory in terms of vectors and operators in infinite-dimensional complex vector spaces is very abstract. The definitions of many mathematical quantities used do not seem to have an intuitive meaning. This makes it difficult to appreciate the mathematical formalism and hampers the understanding of quantum mechanics. This book provides intuition and motivation to the mathematics of quantum theory, introducing the mathematics in its simplest and familiar form, for instance, with three-dimensional vectors and operators, which can be readily understood. Feeling confident about and comfortable with the mathematics used helps readers appreciate and understand the concepts and formalism of quantum mechanics. Quantum mechanics is presented in six groups of postulates. A chapter is devoted to each group of postulates with a detailed discussion. Systems with superselection rules, and some conceptual issues such as quantum paradoxes and measurement, are also discussed. The book conc...
Logical foundation of quantum mechanics
International Nuclear Information System (INIS)
Stachow, E.W.
1980-01-01
The subject of this article is the reconstruction of quantum mechanics on the basis of a formal language of quantum mechanical propositions. During recent years, research in the foundations of the language of science has given rise to a dialogic semantics that is adequate in the case of a formal language for quantum physics. The system of sequential logic which is comprised by the language is more general than classical logic; it includes the classical system as a special case. Although the system of sequential logic can be founded without reference to the empirical content of quantum physical propositions, it establishes an essential part of the structure of the mathematical formalism used in quantum mechanics. It is the purpose of this paper to demonstrate the connection between the formal language of quantum physics and its representation by mathematical structures in a self-contained way. (author)
Quantum mechanics a modern development
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 ...
Mathematical foundation of quantum mechanics
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 ...
Coherent states in quantum mechanics
International Nuclear Information System (INIS)
Rodrigues, R. de Lima; Fernandes Junior, Damasio; Batista, Sheyla Marques
2001-12-01
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. (author)
Coherent states in quantum mechanics
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.
Communication: Quantum mechanics without wavefunctions
Energy Technology Data Exchange (ETDEWEB)
Schiff, Jeremy [Department of Mathematics, Bar-Ilan University, Ramat Gan 52900 (Israel); Poirier, Bill [Department of Chemistry and Biochemistry, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061 (United States) and Department of Physics, Texas Tech University, Box 41051, Lubbock, Texas 79409-1051 (United States)
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.
Communication: Quantum mechanics without wavefunctions
International Nuclear Information System (INIS)
Schiff, Jeremy; Poirier, Bill
2012-01-01
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.
Quantum mechanics and experience
Albert, David Z
1992-01-01
The more science tells us about the world, the stranger it looks. Ever since physics first penetrated the atom, early in this century, what it found there has stood as a radical and unanswered challenge to many of our most cherished conceptions of nature. It has literally been called into question since then whether or not there are always objective matters of fact about the whereabouts of subatomic particles, or about the locations of tables and chairs, or even about the very contents of our thoughts. A new kind of uncertainty has become a principle of science. This book is an original and provocative investigation of that challenge, as well as a novel attempt at writing about science in a style that is simultaneously elementary and deep. It is a lucid and self-contained introduction to the foundations of quantum mechanics, accessible to anyone with a high school mathematics education, and at the same time a rigorous discussion of the most important recent advances in our understanding of that subject, some...
Entangled states in quantum mechanics
Ruža, Jānis
2010-01-01
In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantum mechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.
Quantum Mechanics as Classical Physics
Sebens, CT
2015-01-01
Here I explore a novel no-collapse interpretation of quantum mechanics which combines aspects of two familiar and well-developed alternatives, Bohmian mechanics and the many-worlds interpretation. Despite reproducing the empirical predictions of quantum mechanics, the theory looks surprisingly classical. All there is at the fundamental level are particles interacting via Newtonian forces. There is no wave function. However, there are many worlds.
Contact geometry and quantum mechanics
Herczeg, Gabriel; Waldron, Andrew
2018-06-01
We present a generally covariant approach to quantum mechanics in which generalized positions, momenta and time variables are treated as coordinates on a fundamental "phase-spacetime". We show that this covariant starting point makes quantization into a purely geometric flatness condition. This makes quantum mechanics purely geometric, and possibly even topological. Our approach is especially useful for time-dependent problems and systems subject to ambiguities in choices of clock or observer. As a byproduct, we give a derivation and generalization of the Wigner functions of standard quantum mechanics.
Quantum mechanics in Hilbert space
Prugovecki, Eduard
1981-01-01
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
Variational principle in quantum mechanics
International Nuclear Information System (INIS)
Popiez, L.
1986-01-01
The variational principle in a standard, path integral formulation of quantum mechanics (as proposed by Dirac and Feynman) appears only in the context of a classical limit n to 0 and manifests itself through the method of abstract stationary phase. Symbolically it means that a probability amplitude averaged over trajectories denotes a classical evolution operator for points in a configuration space. There exists, however, the formulation of quantum dynamics in which variational priniple is one of basic postulates. It is explained that the translation between stochastic and quantum mechanics in this case can be understood as in Nelson's stochastic mechanics
New developments in quantum mechanics
Aharonov, Yakir
1994-01-01
After a general introduction, some new developments on the more subtle predictions of Quantum Mechanics and their interpretation will be discussed. These include non-local topological effects, physics of pre- and post-selected quantum systems, and the question of observability of the Schrödinger wave itself.
Quantum mechanics from classical statistics
International Nuclear Information System (INIS)
Wetterich, C.
2010-01-01
Quantum mechanics can emerge from classical statistics. A typical quantum system describes an isolated subsystem of a classical statistical ensemble with infinitely many classical states. The state of this subsystem can be characterized by only a few probabilistic observables. Their expectation values define a density matrix if they obey a 'purity constraint'. Then all the usual laws of quantum mechanics follow, including Heisenberg's uncertainty relation, entanglement and a violation of Bell's inequalities. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. Born's rule for quantum mechanical probabilities follows from the probability concept for a classical statistical ensemble. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem. As an illustration, we discuss a classical statistical implementation of a quantum computer.
Stochastic mechanics and quantum theory
International Nuclear Information System (INIS)
Goldstein, S.
1987-01-01
Stochastic mechanics may be regarded as both generalizing classical mechanics to processes with intrinsic randomness, as well as providing the sort of detailed description of microscopic events declared impossible under the traditional interpretation of quantum mechanics. It avoids the many conceptual difficulties which arise from the assumption that quantum mechanics, i.e., the wave function, provides a complete description of (microscopic) physical reality. Stochastic mechanics presents a unified treatment of the microscopic and macroscopic domains, in which the process of measurement plays no special physical role and which reduces to Newtonian mechanics in the macroscopic limit
Stochastic quantum mechanics and quantum spacetime
International Nuclear Information System (INIS)
Prugovecki, E.
1984-01-01
This monograph deals in part with the physical, mathematical and epistemological reasons behind the failure of past theoretical frameworks, including conventional relativistic quantum mechanics, to bring about a conssistent unification of relativity with quantum theory. The assessment of the past record is set in an historical perspective by citing from original sources, some of which might be partly forgotten or are not that well known, but forcefully illustrate the motivations and goals of the foudners of relativity and quantum theory as they set about developing their respetive disciplines. The proposed framework for unification, which constitutes the bulk of this book, embraces classical as well as quantum theories by implementing an epsitemic idea first put forth by M. Born, namely that all deterministic values for measurable quantitites. The framework gives rise to a whole range of yet unresearched problems, whose solutions are bound to shed some light on the relationship between relativity and quantum theories of the most fundamental physical and mathematical leves. (author). refs.; figs.; tabs
Stochastic methods in quantum mechanics
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
Quantum mechanical irreversibility and measurement
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
Quantum mechanical suppression of chaos
International Nuclear Information System (INIS)
Bluemel, R.; Smilansky, U.
1990-01-01
The relation between determinism and predictability is the central issue in the study of 'deterministic chaos'. Much knowledge has been accumulated in the past 10 years about the chaotic dynamics of macroscopic (classical) systems. The implications of chaos in the microscopic quantum world is examined, in other words, how to reconcile the correspondence principle with the inherent uncertainties which reflect the wave nature of quantum dynamics. Recent atomic physics experiments demonstrate clearly that chaos is relevant to the microscopic world. In particular, such experiments emphasise the urgent need to clarify the genuine quantum mechanism which imposes severe limitations on quantum dynamics, and renders it so very different from its classical counterpart. (author)
Relativistic quantum mechanics
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...
Analytical mechanics for relativity and quantum mechanics
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...
Quantum mechanics I the fundamentals
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.
Stochastic incompleteness of quantum mechanics
International Nuclear Information System (INIS)
Suppes, P.; Zanotti, M.
1976-01-01
This article brings out in as conceptually clear terms as possible what seems to be a major incompleteness in the probability theory of particles offered by classical quantum mechanics. The exact nature of this incompleteness is illustrated by consideration of some simple quantum-mechanical examples. In addition, these examples are contrasted with the fundamental assumptions of Brownian motion in classical physics on the one hand, and with a controversey of a deecade ago in mathematical physchology. The central claim is that clasical quantum mechanics is radically incomplete in its probabilistic account of the motion of particles. In the last part of the article the time-dependent joint distribution of position and momentum of the linear harmonic oscillator is derived, and it is shown how the apparently physically paradoxical statistical independence of position and momentum has a natural explanation. The explanation is given within the framework of the non-quantum-mechanical stochastic theory constructed for such oscillators. (Auth.)
Singular potentials in quantum mechanics
International Nuclear Information System (INIS)
Aguilera-Navarro, V.C.; Koo, E. Ley
1995-10-01
This paper is a review of some mathematical methods as recently developed and applied to deal with singular potentials in Quantum Mechanics. Regular and singular perturbative methods as well as variational treatments are considered. (author). 25 refs
Computing With Quantum Mechanical Oscillators
National Research Council Canada - National Science Library
Parks, A
1991-01-01
Despite the obvious practical considerations (e.g., stability, controllability), certain quantum mechanical systems seem to naturally lend themselves in a theoretical sense to the task of performing computations...
Hilbert space and quantum mechanics
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...
Quantum mechanics principles and formalism
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.
How to understand quantum mechanics
Ralston, John P
2018-01-01
How to Understand Quantum Mechanics presents an accessible introduction to understanding quantum mechanics in a natural and intuitive way, which was advocated by Erwin Schroedinger and Albert Einstein. A theoretical physicist reveals dozens of easy tricks that avoid long calculations, makes complicated things simple, and bypasses the worthless anguish of famous scientists who died in angst. The author's approach is light-hearted, and the book is written to be read without equations, however all relevant equations still appear with explanations as to what they mean. The book entertainingly rejects quantum disinformation, the MKS unit system (obsolete), pompous non-explanations, pompous people, the hoax of the 'uncertainty principle' (it is just a math relation), and the accumulated junk-DNA that got into the quantum operating system by misreporting it. The order of presentation is new and also unique by warning about traps to be avoided, while separating topics such as quantum probability to let the Schroeding...
Energy Technology Data Exchange (ETDEWEB)
Fujiwara, Y [Department of Mathematical and Life Sciences, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Tanimoto, Y [Faculty of Pharmacy, Osaka Ohtani University, Nishikiorikita, Tondabayashi 584-8540 (Japan)], E-mail: fuji0710@sci.hiroshima-u.ac.jp
2009-03-01
On magnetic force evaluation necessary for magnetically levitated diamagnetic substances, isotropic diamagnetic susceptibility estimation by the ab initio quantum chemical calculation using Gaussian03W was verified for more than 300 molecules in a viewpoint of the accuracy in the absolute value and the calculation level affording good cost performance. From comparison, the method of B3PW91 / 6-311+G(d,p) was found to give the adequate absolute value by the relation of (observed) = (1.03 {+-} 0.005) x (calculated) - (1.22 {+-} 0.60) x 10{sup -6} in a unit of cm{sup 3} mol{sup -1} and good cost performance.
International Nuclear Information System (INIS)
Fujiwara, Y; Tanimoto, Y
2009-01-01
On magnetic force evaluation necessary for magnetically levitated diamagnetic substances, isotropic diamagnetic susceptibility estimation by the ab initio quantum chemical calculation using Gaussian03W was verified for more than 300 molecules in a viewpoint of the accuracy in the absolute value and the calculation level affording good cost performance. From comparison, the method of B3PW91 / 6-311+G(d,p) was found to give the adequate absolute value by the relation of (observed) = (1.03 ± 0.005) x (calculated) - (1.22 ± 0.60) x 10 -6 in a unit of cm 3 mol -1 and good cost performance.
The physics of quantum mechanics
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
Quantifying Quantum-Mechanical Processes.
Hsieh, Jen-Hsiang; Chen, Shih-Hsuan; Li, Che-Ming
2017-10-19
The act of describing how a physical process changes a system is the basis for understanding observed phenomena. For quantum-mechanical processes in particular, the affect of processes on quantum states profoundly advances our knowledge of the natural world, from understanding counter-intuitive concepts to the development of wholly quantum-mechanical technology. Here, we show that quantum-mechanical processes can be quantified using a generic classical-process model through which any classical strategies of mimicry can be ruled out. We demonstrate the success of this formalism using fundamental processes postulated in quantum mechanics, the dynamics of open quantum systems, quantum-information processing, the fusion of entangled photon pairs, and the energy transfer in a photosynthetic pigment-protein complex. Since our framework does not depend on any specifics of the states being processed, it reveals a new class of correlations in the hierarchy between entanglement and Einstein-Podolsky-Rosen steering and paves the way for the elaboration of a generic method for quantifying physical processes.
Science Academies' Refresher Course in Quantum Mechanics
Indian Academy of Sciences (India)
IAS Admin
2013-02-28
Feb 28, 2013 ... A Refresher Course in Quantum Mechanics for college/university teachers ... The Course will cover the basic and advanced topics of Quantum ... Module 1:- Principles of Quantum Mechanics (with associated mathematics), ...
Quantum ballistic evolution in quantum mechanics: Application to quantum computers
International Nuclear Information System (INIS)
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 proven that, given a step operator T for an arbitrary deterministic quantum Turing machine, it is decidable if T is stable and orthogonality preserving, and if quantum ballistic evolution is possible. The proof fails if T is a step operator for a nondeterministic machine. It is an open question if such a decision procedure exists for nondeterministic machines. This problem does not occur in classical mechanics. Also the definition of quantum Turing machines used here is compared with that used by other authors. copyright 1996 The American Physical Society
Quantum Mechanics predicts evolutionary biology.
Torday, J S
2018-07-01
Nowhere are the shortcomings of conventional descriptive biology more evident than in the literature on Quantum Biology. In the on-going effort to apply Quantum Mechanics to evolutionary biology, merging Quantum Mechanics with the fundamentals of evolution as the First Principles of Physiology-namely negentropy, chemiosmosis and homeostasis-offers an authentic opportunity to understand how and why physics constitutes the basic principles of biology. Negentropy and chemiosmosis confer determinism on the unicell, whereas homeostasis constitutes Free Will because it offers a probabilistic range of physiologic set points. Similarly, on this basis several principles of Quantum Mechanics also apply directly to biology. The Pauli Exclusion Principle is both deterministic and probabilistic, whereas non-localization and the Heisenberg Uncertainty Principle are both probabilistic, providing the long-sought after ontologic and causal continuum from physics to biology and evolution as the holistic integration recognized as consciousness for the first time. Copyright © 2018 Elsevier Ltd. All rights reserved.
Measurement theory in quantum mechanics
International Nuclear Information System (INIS)
Klein, G.
1980-01-01
It is assumed that consciousness, memory and liberty (within the limits of the quantum mechanics indeterminism) are fundamental properties of elementary particles. Then, using this assumption it is shown how measurements and observers may be introduced in a natural way in the quantum mechanics theory. There are no longer fundamental differences between macroscopic and microscopic objects, between classical and quantum objects, between observer and object. Thus, discrepancies and paradoxes have disappeared from the conventional quantum mechanics theory. One consequence of the cumulative memory of the particles is that the sum of negentropy plus information is a constant. Using this theory it is also possible to explain the 'paranormal' phenomena and what is their difference from the 'normal' ones [fr
Quantum mechanics in a nutshell
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
Emergent quantum mechanics without wavefunctions
Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.
2016-03-01
We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.
Emergent quantum mechanics without wavefunctions
International Nuclear Information System (INIS)
Pascasio, J Mesa; Fussy, S; Schwabl, H; Grössing, G
2016-01-01
We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques. (paper)
On obtaining classical mechanics from quantum mechanics
International Nuclear Information System (INIS)
Date, Ghanashyam
2007-01-01
Constructing a classical mechanical system associated with a given quantum-mechanical one entails construction of a classical phase space and a corresponding Hamiltonian function from the available quantum structures and a notion of coarser observations. The Hilbert space of any quantum-mechanical system naturally has the structure of an infinite-dimensional symplectic manifold ('quantum phase space'). There is also a systematic, quotienting procedure which imparts a bundle structure to the quantum phase space and extracts a classical phase space as the base space. This works straightforwardly when the Hilbert space carries weakly continuous representation of the Heisenberg group and one recovers the linear classical phase space R 2N . We report on how the procedure also allows extraction of nonlinear classical phase spaces and illustrate it for Hilbert spaces being finite dimensional (spin-j systems), infinite dimensional but separable (particle on a circle) and infinite dimensional but non-separable (polymer quantization). To construct a corresponding classical dynamics, one needs to choose a suitable section and identify an effective Hamiltonian. The effective dynamics mirrors the quantum dynamics provided the section satisfies conditions of semiclassicality and tangentiality
Ab initio calculations of mechanical properties: Methods and applications
Czech Academy of Sciences Publication Activity Database
Pokluda, J.; Černý, Miroslav; Šob, Mojmír; Umeno, Y.
2015-01-01
Roč. 73, AUG (2015), s. 127-158 ISSN 0079-6425 R&D Projects: GA ČR(CZ) GAP108/12/0311 Institutional support: RVO:68081723 Keywords : Ab initio methods * Elastic moduli * Intrinsic hardness * Stability analysis * Theoretical strength * Intrinsic brittleness/ductility Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 31.083, year: 2015
Kowalevski top in quantum mechanics
International Nuclear Information System (INIS)
Matsuyama, A.
2013-01-01
The quantum mechanical Kowalevski top is studied by the direct diagonalization of the Hamiltonian. The spectra show different behaviors depending on the region divided by the bifurcation sets of the classical invariant tori. Some of these spectra are nearly degenerate due to the multiplicity of the invariant tori. The Kowalevski top has several symmetries and symmetry quantum numbers can be assigned to the eigenstates. We have also carried out the semiclassical quantization of the Kowalevski top by the EBK formulation. It is found that the semiclassical spectra are close to the exact values, thus the eigenstates can be also labeled by the integer quantum numbers. The symmetries of the system are shown to have close relations with the semiclassical quantum numbers and the near-degeneracy of the spectra. -- Highlights: •Quantum spectra of the Kowalevski top are calculated. •Semiclassical quantization is carried out by the EBK formulation. •Quantum states are labeled by the semiclassical integer quantum numbers. •Multiplicity of the classical torus makes the spectra nearly degenerate. •Symmetries, quantum numbers and near-degenerate spectra are closely related
Quantum mechanics and precision measurements
International Nuclear Information System (INIS)
Ramsey, N.F.
1995-01-01
The accuracies of measurements of almost all fundamental physical constants have increased by factors of about 10000 during the past 60 years. Although some of the improvements are due to greater care, most are due to new techniques based on quantum mechanics. Although the Heisenberg Uncertainty Principle often limits measurement accuracies, in many cases the validity of quantum mechanics makes possible the vastly improved measurement accuracies. Seven quantum features that have a profound influence on the science of measurements are: 1) Existence of discrete quantum states of energy. 2) Energy conservation in transitions between two states. 3) Electromagnetic radiation of frequency v is quantized with energy hv per quantum. 4) The identity principle. 5) The Heisenberg Uncertainty Principle. 6) Addition of probability amplitudes (not probabilities). 7) Wave and coherent phase phenomena. Of these seven quantum features, only the Heisenberg Uncertainty Principle limits the accuracy of measurements, and its effect is often negligibly small. The other six features make possible much more accurate measurements of quantum systems than with almost all classical systems. These effects are discussed and illustrated
Quantum mechanics in matrix form
Ludyk, Günter
2018-01-01
This book gives an introduction to quantum mechanics with the matrix method. Heisenberg's matrix mechanics is described in detail. The fundamental equations are derived by algebraic methods using matrix calculus. Only a brief description of Schrödinger's wave mechanics is given (in most books exclusively treated), to show their equivalence to Heisenberg's matrix method. In the first part the historical development of Quantum theory by Planck, Bohr and Sommerfeld is sketched, followed by the ideas and methods of Heisenberg, Born and Jordan. Then Pauli's spin and exclusion principles are treated. Pauli's exclusion principle leads to the structure of atoms. Finally, Dirac´s relativistic quantum mechanics is shortly presented. Matrices and matrix equations are today easy to handle when implementing numerical algorithms using standard software as MAPLE and Mathematica.
Quantum mechanics interpretation: scalled debate
International Nuclear Information System (INIS)
Sanchez Gomez, J. L.
2000-01-01
This paper discusses the two main issues of the so called quantum debate, that started in 1927 with the famous Bohr-Einstein controversy; namely non-separability and the projection postulate. Relevant interpretations and formulations of quantum mechanics are critically analyzed in the light of the said issues. The treatment is focused chiefly on fundamental points, so that technical ones are practically not dealt with here. (Author) 20 refs
Learn Quantum Mechanics with Haskell
Directory of Open Access Journals (Sweden)
Scott N. Walck
2016-11-01
Full Text Available To learn quantum mechanics, one must become adept in the use of various mathematical structures that make up the theory; one must also become familiar with some basic laboratory experiments that the theory is designed to explain. The laboratory ideas are naturally expressed in one language, and the theoretical ideas in another. We present a method for learning quantum mechanics that begins with a laboratory language for the description and simulation of simple but essential laboratory experiments, so that students can gain some intuition about the phenomena that a theory of quantum mechanics needs to explain. Then, in parallel with the introduction of the mathematical framework on which quantum mechanics is based, we introduce a calculational language for describing important mathematical objects and operations, allowing students to do calculations in quantum mechanics, including calculations that cannot be done by hand. Finally, we ask students to use the calculational language to implement a simplified version of the laboratory language, bringing together the theoretical and laboratory ideas.
Quantum Mechanical Earth: Where Orbitals Become Orbits
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…
Non-relativistic quantum mechanics
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...
QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.
Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C
2015-08-28
According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion. Copyright © 2015, American Association for the Advancement of Science.
Recent developments in quantum mechanics
International Nuclear Information System (INIS)
Piron, C.
1989-01-01
It is essentially a review of recent progress in Quantum Mechanics obtained by the ''Geneva School'', put all together in a synthesis for the first time. During these twelve last years Quantum Mechanics has developed deeply in three aspects: 1) the interpretation has been completely clarified but many ''senior'' physicists delight in the mystery of their school-days Quantum Mechanics and do not want to change their minds. 2) The formalism has been developed and generalized to many (if it is not all) physical situations. 3) Many new rules of calculation have been developed. In conclusion many paradoxes and/or unsolved problems have been solved and many calculations which usually appear just as tricks can be explained and justified. I want here to give a brief survey of each one of these three points and to end by some examples which show the power and the efficiency of this new theory. (orig.)
Stochastic theories of quantum mechanics
International Nuclear Information System (INIS)
De la Pena, L.; Cetto, A.M.
1991-01-01
The material of this article is organized into five sections. In Sect. I the basic characteristics of quantum systems are briefly discussed, with emphasis on their stochastic properties. In Sect. II a version of stochastic quantum mechanics is presented, to conclude that the quantum formalism admits an interpretation in terms of stochastic processes. In Sect. III the elements of stochastic electrodynamics are described, and its possibilities and limitations as a fundamental theory of quantum systems are discussed. Section IV contains a recent reformulation that overcomes the limitations of the theory discussed in the foregoing section. Finally, in Sect. V the theorems of EPR, Von Neumann and Bell are discussed briefly. The material is pedagogically presented and includes an ample list of references, but the details of the derivations are generally omitted. (Author)
The interpretation of quantum mechanics
International Nuclear Information System (INIS)
Pippard, A.B.
1986-01-01
It is argued that the reduction of the wavepacket following a measurement is no more than a computational convenience to which no meaning should be attached. In a strict application of quantum mechanics all measuring instruments must be included in a single wavefunction. Thus the activity of physics is treated as the analysis of public information, as conveyed by instruments, with quantum mechanics the accepted analytical procedure rather than a model of objective reality. Finally the classical world of particle trajectories that can be agreed on by all observers is shown to be a natural corollary. (author)
General principles of quantum mechanics
International Nuclear Information System (INIS)
Pauli, W.
1980-01-01
This book is a textbook for a course in quantum mechanics. Starting from the complementarity and the uncertainty principle Schroedingers equation is introduced together with the operator calculus. Then stationary states are treated as eigenvalue problems. Furthermore matrix mechanics are briefly discussed. Thereafter the theory of measurements is considered. Then as approximation methods perturbation theory and the WKB approximation are introduced. Then identical particles, spin, and the exclusion principle are discussed. There after the semiclassical theory of radiation and the relativistic one-particle problem are discussed. Finally an introduction is given into quantum electrodynamics. (HSI)
Quantum mechanics reality and separability
International Nuclear Information System (INIS)
Selleri, F.; Tarozzi, G.
1981-01-01
For many decades, there has been a debate about which one should be the correct interpretation of Quantum Mechanics. With regard to this question, the Copenhagen-Goettingen interpretation was in conflict with the interpretation given by Einstein and other physicists. The so-called problem of ''completeness'' of the theory in particular was under investigation. The development of this controversial problem, from the Von Neumann theorem up to the discovery of Bell inequality is reviewed in this article and it is discussed how these events marked the beginning of a new era for the researches on Quantum Mechanics. (author)
Quantum Statistical Mechanics on a Quantum Computer
Raedt, H. De; Hams, A.H.; Michielsen, K.; Miyashita, S.; Saito, K.; Saito, E.
2000-01-01
We describe a simulation method for a quantum spin model of a generic, general purpose quantum computer. The use of this quantum computer simulator is illustrated through several implementations of Grover’s database search algorithm. Some preliminary results on the stability of quantum algorithms
Predicted phototoxicities of carbon nano-material by quantum mechanical calculations
The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and single-walled carbon nanotubes). This model is based on the quantum mechanical (ab initio) calculations on these carbon-based materials and compa...
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.
Geometric Aspects of Quantum Mechanics and Quantum Entanglement
International Nuclear Information System (INIS)
Chruscinski, Dariusz
2006-01-01
It is shown that the standard non-relativistic Quantum Mechanics gives rise to elegant and rich geometrical structures. The space of quantum states is endowed with nontrivial Fubini-Study metric which is responsible for the 'peculiarities' of the quantum world. We show that there is also intricate connection between geometrical structures and quantum entanglement
Holistic aspects of quantum mechanics
International Nuclear Information System (INIS)
Pietschmann, H.
1987-01-01
Aspects of quantum mechanics irreconcilable with classical physics are outlined. Quantum mechanics started with a negative statement about reality, namely: it is impossible to determine momentum and position of a particle simultaneously. Meanwhile it has generated an impressive body of predictions which can be tested and have been confirmed by suitable experiments. As a consequence a naive, local, materialistic concept of reality must be abolished and a novel approach, the holistic is introduced. This is illustrated by some examples e.g. the Pauli exclusion principle for electrons, the electron capture decay of 135 La as a model of the wavefunction reduction, the Bohr radius of the atom, electron localisation in the atom. An example from the quantum field theory is the calculation of magnetic moments of electron and muon where a particle cannot be considered separately and all other particles must be taken into account. (G.Q.)
International Nuclear Information System (INIS)
Reznik, B.
1999-01-01
Time plays an unusual role in quantum theory, and the measurement of time is very different from the measurement of other physical qualities associated with a particle. As an example, the measurability of when something occurred is conceptually fraught with difficulties within the theory. Time must be measured by clocks, and one must somehow cause the occurrence of the event of interest to interact with a clock to record when that event occurred. But that interaction carries with it an inevitable perturbation of the event itself. I will argue that in addition to the usual ΔtΔE > ℎ associated with the accuracy of any clock, there is an additional ΔtE > ℎ uncertainty in the measurement of the time of arrival of a particle. Furthermore this constraint arises because the timing device can itself prevent the event from ever occurring at all. I will compare time measurements involving physical clocks, with attempts to construct a time operator and describe new difficulties associated with the latter approach
Irreversibility in quantum mechanics
International Nuclear Information System (INIS)
Kadomtsev, Boris B
2003-01-01
From the Editorial Board. November 9, 2003 would have marked the seventy-fifth birthday of Boris Borisovich Kadomtsev, were he alive. An outstanding theoretical physicist, teacher, and enlightener, a prominent scientist in plasma physics and controlled nuclear fusion, Kadomtsev was also actively involved in science organization activities. In particular, from 1976 until his untimely death on August 19, 1998, Kadomtsev was the Editor-in-Chief of Physics-Uspekhi, and it is owing to his efforts that the journal improved notably during his tenure. Now, the Editorial Board, with gratitude and sorrow, would like to celebrate his birthday and to honor his blessed memory in these pages. There is, however, a rule - indeed an immutable tradition - in the journal that, except for the Personalia section, no anniversary can be marked in any way other than in a scientific publication. This rule was strictly observed under Kadomtsev, and certainly should not be violated now, even when honoring his memory. Fortunately, there is a video which remained of a lecture on modern problems of quantum physics that Kadomtsev delivered on May 12, 1997. Prepared for publication by M B Kadomtsev, the lecture allows the reader to revisit the heritage of B B Kadomtsev, to appreciate his logic in treating this very difficult area of physics, to hear his voice as it were, to recall Boris Borisovich Kadomtsev and to honor his memory. (methodological notes)
Toy Models of a Nonassociative Quantum Mechanics
International Nuclear Information System (INIS)
Dzhunushaliev, V.
2007-01-01
Toy models of a nonassociative quantum mechanics are presented. The Heisenberg equation of motion is modified using a nonassociative commutator. Possible physical applications of a nonassociative quantum mechanics are considered. The idea is discussed that a nonassociative algebra could be the operator language for the nonperturbative quantum theory. In such approach the nonperturbative quantum theory has observables and un observables quantities.
Axioms for nonrelativistic quantum mechanics
International Nuclear Information System (INIS)
Guz, W.
1977-01-01
On the basis of the axioms assumed it is proved that the logic of propositions concerning any quantum-mechanical system may be endowed with the structure of an orthomodular atomistic complete lattice satisfying the covering postulate, and hence, as a consequence of these axioms, the Piron-MacLaren representation theorem for the logic is obtained. (author)
Renormalization group in quantum mechanics
International Nuclear Information System (INIS)
Polony, J.
1996-01-01
The running coupling constants are introduced in quantum mechanics and their evolution is described with the help of the renormalization group equation. The harmonic oscillator and the propagation on curved spaces are presented as examples. The Hamiltonian and the Lagrangian scaling relations are obtained. These evolution equations are used to construct low energy effective models. Copyright copyright 1996 Academic Press, Inc
Probable Inference and Quantum Mechanics
International Nuclear Information System (INIS)
Grandy, W. T. Jr.
2009-01-01
In its current very successful interpretation the quantum theory is fundamentally statistical in nature. Although commonly viewed as a probability amplitude whose (complex) square is a probability, the wavefunction or state vector continues to defy consensus as to its exact meaning, primarily because it is not a physical observable. Rather than approach this problem directly, it is suggested that it is first necessary to clarify the precise role of probability theory in quantum mechanics, either as applied to, or as an intrinsic part of the quantum theory. When all is said and done the unsurprising conclusion is that quantum mechanics does not constitute a logic and probability unto itself, but adheres to the long-established rules of classical probability theory while providing a means within itself for calculating the relevant probabilities. In addition, the wavefunction is seen to be a description of the quantum state assigned by an observer based on definite information, such that the same state must be assigned by any other observer based on the same information, in much the same way that probabilities are assigned.
Mind, matter and quantum mechanics
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...
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.
Philosophic foundations of quantum mechanics
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
Operator methods in quantum mechanics
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
Machine Learning and Quantum Mechanics
Chapline, George
The author has previously pointed out some similarities between selforganizing neural networks and quantum mechanics. These types of neural networks were originally conceived of as away of emulating the cognitive capabilities of the human brain. Recently extensions of these networks, collectively referred to as deep learning networks, have strengthened the connection between self-organizing neural networks and human cognitive capabilities. In this note we consider whether hardware quantum devices might be useful for emulating neural networks with human-like cognitive capabilities, or alternatively whether implementations of deep learning neural networks using conventional computers might lead to better algorithms for solving the many body Schrodinger equation.
Introduction to quantum statistical mechanics
Bogolyubov, N N
2010-01-01
Introduction to Quantum Statistical Mechanics (Second Edition) may be used as an advanced textbook by graduate students, even ambitious undergraduates in physics. It is also suitable for non experts in physics who wish to have an overview of some of the classic and fundamental quantum models in the subject. The explanation in the book is detailed enough to capture the interest of the reader, and complete enough to provide the necessary background material needed to dwell further into the subject and explore the research literature.
Learning quantum field theory from elementary quantum mechanics
International Nuclear Information System (INIS)
Gosdzinsky, P.; Tarrach, R.
1991-01-01
The study of the Dirac delta potentials in more than one dimension allows the introduction within the framework of elementary quantum mechanics of many of the basic concepts of modern quantum field theory: regularization, renormalization group, asymptotic freedom, dimensional transmutation, triviality, etc. It is also interesting, by itself, as a nonstandard quantum mechanical problem
Bryce, Richard A; Hillier, Ian H
2014-01-01
The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.
Quantum Statistical Mechanics on a Quantum Computer
De Raedt, H.; Hams, A. H.; Michielsen, K.; Miyashita, S.; Saito, K.
1999-01-01
We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.
Holomorphic anomaly and quantum mechanics
Codesido, Santiago; Mariño, Marcos
2018-02-01
We show that the all-orders WKB periods of one-dimensional quantum mechanical oscillators are governed by the refined holomorphic anomaly equations of topological string theory. We analyze in detail the double-well potential and the cubic and quartic oscillators, and we calculate the WKB expansion of their quantum free energies by using the direct integration of the anomaly equations. We reproduce in this way all known results about the quantum periods of these models, which we express in terms of modular forms on the WKB curve. As an application of our results, we study the large order behavior of the WKB expansion in the case of the double well, which displays the double factorial growth typical of string theory.
Making sense of quantum mechanics
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.
Path Integrals in Quantum Mechanics
International Nuclear Information System (INIS)
Louko, J
2005-01-01
Jean Zinn-Justin's textbook Path Integrals in Quantum Mechanics aims to familiarize the reader with the path integral as a calculational tool in quantum mechanics and field theory. The emphasis is on quantum statistical mechanics, starting with the partition function Tr exp(-β H) and proceeding through the diffusion equation to barrier penetration problems and their semiclassical limit. The 'real time' path integral is defined via analytic continuation and used for the path-integral representation of the nonrelativistic S-matrix and its perturbative expansion. Holomorphic and Grassmannian path integrals are introduced and applied to nonrelativistic quantum field theory. There is also a brief discussion of path integrals in phase space. The introduction includes a brief historical review of path integrals, supported by a bibliography with some 40 entries. As emphasized in the introduction, mathematical rigour is not a central issue in the book. This allows the text to present the calculational techniques in a very readable manner: much of the text consists of worked-out examples, such as the quartic anharmonic oscillator in the barrier penetration chapter. At the end of each chapter there are exercises, some of which are of elementary coursework type, but the majority are more in the style of extended examples. Most of the exercises indeed include the solution or a sketch thereof. The book assumes minimal previous knowledge of quantum mechanics, and some basic quantum mechanical notation is collected in an appendix. The material has a large overlap with selected chapters in the author's thousand-page textbook Quantum Field Theory and Critical Phenomena (2002 Oxford: Clarendon). The stand-alone scope of the present work has, however, allowed a more focussed organization of this material, especially in the chapters on, respectively, holomorphic and Grassmannian path integrals. In my view the book accomplishes its aim admirably and is eminently usable as a textbook
Wu, Jingheng; Shen, Lin; Yang, Weitao
2017-10-28
Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.
Phase space quantum mechanics and maximal acceleration
International Nuclear Information System (INIS)
Caianiello, E.
1989-01-01
My presentation is a synopsis of work done since 1979 in search of connections among information theory, systems theory, quantum mechanics and other matters. The aim was 'to extract geometry from quantum mechanics'. (orig./HSI)
Quantum mechanics and the psyche
Galli Carminati, G.; Martin, F.
2008-07-01
In this paper we apply the last developments of the theory of measurement in quantum mechanics to the phenomenon of consciousness and especially to the awareness of unconscious components. Various models of measurement in quantum mechanics can be distinguished by the fact that there is, or there is not, a collapse of the wave function. The passive aspect of consciousness seems to agree better with models in which there is no collapse of the wave function, whereas in the active aspect of consciousness—i.e., that which goes together with an act or a choice—there seems to be a collapse of the wave function. As an example of the second possibility we study in detail the photon delayed-choice experiment and its consequences for subjective or psychological time. We apply this as an attempt to explain synchronicity phenomena. As a model of application of the awareness of unconscious components we study the mourning process. We apply also the quantum paradigm to the phenomenon of correlation at a distance between minds, as well as to group correlations that appear during group therapies or group training. Quantum entanglement leads to the formation of group unconscious or collective unconscious. Finally we propose to test the existence of such correlations during sessions of group training.
Quantum mechanics of black holes.
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.
Path Integrals in Quantum Mechanics
International Nuclear Information System (INIS)
Chetouani, L
2005-01-01
By treating path integrals the author, in this book, places at the disposal of the reader a modern tool for the comprehension of standard quantum mechanics. Thus the most important applications, such as the tunnel effect, the diffusion matrix, etc, are presented from an original point of view on the action S of classical mechanics while having it play a central role in quantum mechanics. What also emerges is that the path integral describes these applications more richly than are described traditionally by differential equations, and consequently explains them more fully. The book is certainly of high quality in all aspects: original in presentation, rigorous in the demonstrations, judicious in the choice of exercises and, finally, modern, for example in the treatment of the tunnel effect by the method of instantons. Moreover, the correspondence that exists between classical and quantum mechanics is well underlined. I thus highly recommend this book (the French version being already available) to those who wish to familiarize themselves with formulation by path integrals. They will find, in addition, interesting topics suitable for exploring further. (book review)
Dynamical parasupersymmetries in quantum mechanics
International Nuclear Information System (INIS)
Durand, S.; Vinet, L.
1990-01-01
This paper reports on supersymmetric field theories that have the distinctive feature of being invariant under transformations that mix bosonic and fermionic variables. Reduction to 0 + 1 dimensions yields mechanical models with an analogous invariance. In this case, the Grassmannian variables are interpreted as describing (classically) the spin degrees of freedom of the particles involved. After canonical quantization, the corresponding quantities obey the standard anticommutation relations of fermionic creation and annihilation operators. It is known that paraquantitization offers alternative to the usual quantization scheme. In this framework, one can expect that it is possible to construct parasupersymmetric theories, that is, theories which are invariant under transformations between bosonic and parafermionic variables. As a matter of fact, Rubakov and Spiridonov has recently shown how the parasupersymmetric generalization of supersymmetric Quantum Mechanics proceeds. In this case, the fermionic creation and annihilation operators obey paracommutation relations. The applications of supersymmetric Quantum Mechanics are many. One might hope that its parasupersymmetric generalization will be as useful. The elaboration of parasupersymmeric Quantum Mechanics moreover has led to new mathematical constructs; indeed, the symmetry generators realize algebras involving products of degree higher than 2
Three-space from quantum mechanics
International Nuclear Information System (INIS)
Chew, G.F.; Stapp, H.P.
1988-01-01
We formulate a discrete quantum-mechanical precursor to spacetime geometry. The objective is to provide the foundation for a quantum mechanics that is rooted exclusively in quantum-mechanical concepts, with all classical features, including the three-dimensional spatial continuum, emerging dynamically
From wave mechanics to quantum chemistry
International Nuclear Information System (INIS)
Daudel, R.
1996-01-01
The origin of wave mechanics, which is now called quantum mechanics, is evoked. The main stages of the birth of quantum chemistry are related as resulting from the application of quantum mechanics to the study of molecular properties and chemical reactions. (author). 14 refs
The birth of quantum mechanics
International Nuclear Information System (INIS)
Mehra, J.
1976-01-01
In an attempt to give an exact mathematical formulation of Bohr's Correspondence Principle, Heisenberg (June 1925) discovered the rules governing the behaviour of quantum- theoretical magnitudes. In fall 1925 Born, Heisenberg and Jordan and, independently, Dirac, formulated consistent algebraic schemes of quantum mechanics. Early in 1926 Schroedinger developed wave mechanics. In quick succession were discovered: Born's probability interpretation of the wave function, the transformation theory of Dirac, Jordan and F. London, Heisenberg's Uncertainty Relations and Bohr's Principle of Complementarity. By September 1927 the basis of a complete theory of atomic phenomena had been established. Aspects of this development, in which Heisenberg played a central role, are presented here as a tribute to his memory. (Author)
Quantum mechanics from general relativity
International Nuclear Information System (INIS)
Sachs, M.
1986-01-01
A generalization of quantum mechanics is demonstrated in the context of general relativity, following from a generally covariant field theory of inertia. Nonrelativistically, the formalism corresponds with linear quantum mechanics. In the limit of special relativity, nonlinearity remains and several new features are derived: (1) Particle-antiparticle pairs do not annihilate; an exact bound state solution is derived corresponding with all experimental facts about annihilation/creation - which, in approximation, gives the blackbody radiation spectrum for a sea of such pairs. (2) A result is proven, without approximation, that is physically equivalent to the Pauli exclusion principle - which, in linear approximation, gives the totally antisymmetrised many-body wave function and Fermi-Dirac statistics. (3) The hydrogen spectrum is derived, including the Lamb shifts, in agreement with experiment; new results are found for high energy electron-proton scattering. (4) Finally, several applications to the elementary particle domain are demonstrated, in agreement with results from experimental high energy physics. (Auth.)
Quantum mechanics on noncommutative spacetime
International Nuclear Information System (INIS)
Calmet, Xavier; Selvaggi, Michele
2006-01-01
We consider electrodynamics on a noncommutative spacetime using the enveloping algebra approach and perform a nonrelativistic expansion of the effective action. We obtain the Hamiltonian for quantum mechanics formulated on a canonical noncommutative spacetime. An interesting new feature of quantum mechanics formulated on a noncommutative spacetime is an intrinsic electric dipole moment. We note, however, that noncommutative intrinsic dipole moments are not observable in present experiments searching for an electric dipole moment of leptons or nuclei such as the neutron since they are spin independent. These experiments are sensitive to the energy difference between two states and the noncommutative effect thus cancels out. Bounds on the noncommutative scale found in the literature relying on such intrinsic electric dipole moments are thus incorrect
On quantum mechanics for macroscopic systems
International Nuclear Information System (INIS)
Primas, H.
1992-01-01
The parable of Schroedinger's cat may lead to several up-to date questions: how to treat open systems in quantum theory, how to treat thermodynamically irreversible processes in the quantum mechanics framework, how to explain, following the quantum theory, the existence, phenomenologically evident, of classical observables, what implies the predicted existence by the quantum theory of non localized macroscopic material object ?
Substantiating problems of quantum mechanics
International Nuclear Information System (INIS)
Gottlieb, J.
1978-05-01
Some basic problems, related to the spaces and the operators necessary to describe quantum-mechanical phenomena, are entered upon from a new axiomatic standpoint. Some generalizations are operated, required by convergence criteria, concerning the Fourier transform, the Fourier product and the equation of eigen-values. Physical arguments are brought to support such generalizations and an analysis in view of organizing the structure of the proposed spaces is undertaken. (author)
Supersymmetric quantum mechanics an introduction
Gangopadhyaya, Asim; Rasinariu, Constantin
2017-01-01
We have written this book in order to provide a single compact source for undergraduate and graduate students, as well as for professional physicists who want to understand the essentials of supersymmetric quantum mechanics. It is an outgrowth of a seminar course taught to physics and mathematics juniors and seniors at Loyola University Chicago, and of our own research over a quarter of a century.
The formalisms of quantum mechanics an introduction
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 ...
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...
Czech Academy of Sciences Publication Activity Database
Meliá, C.; Ferrer, S.; Řezáč, Jan; Parisel, O.; Reinaud, O.; Moliner, V.; de la Lande, A.
2013-01-01
Roč. 19, č. 51 (2013), s. 17328-17337 ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : ab initio calculations * copper * electron transfer * enzymes * molecular dynamics * reaction mechanisms Subject RIV: CC - Organic Chemistry Impact factor: 5.696, year: 2013
International Nuclear Information System (INIS)
Whitaker, A
2004-01-01
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. 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. The
Quantum mechanical simulation methods for studying biological systems
International Nuclear Information System (INIS)
Bicout, D.; Field, M.
1996-01-01
Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)
Facets of contextual realism in quantum mechanics
International Nuclear Information System (INIS)
Pan, Alok Kumar; Home, Dipankar
2011-01-01
In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantum mechanics. First line of study concerns the violations of the noncontextual realist models by quantum mechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantum mechanics.
Faster than Hermitian Quantum Mechanics
International Nuclear Information System (INIS)
Bender, Carl M.; Brody, Dorje C.; Jones, Hugh F.; Meister, Bernhard K.
2007-01-01
Given an initial quantum state vertical bar ψ I > and a final quantum state vertical bar ψ F >, there exist Hamiltonians H under which vertical bar ψ I > evolves into vertical bar ψ F >. Consider the following quantum brachistochrone problem: subject to the constraint that the difference between the largest and smallest eigenvalues of H is held fixed, which H achieves this transformation in the least time τ? For Hermitian Hamiltonians τ has a nonzero lower bound. However, among non-Hermitian PT-symmetric Hamiltonians satisfying the same energy constraint, τ can be made arbitrarily small without violating the time-energy uncertainty principle. This is because for such Hamiltonians the path from vertical bar ψ I > to vertical bar ψ F > can be made short. The mechanism described here is similar to that in general relativity in which the distance between two space-time points can be made small if they are connected by a wormhole. This result may have applications in quantum computing
International Nuclear Information System (INIS)
Bankura, Arindam; Chandra, Amalendu
2012-01-01
Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.
Quantum information aspects of noncommutative quantum mechanics
Bertolami, Orfeu; Bernardini, Alex E.; Leal, Pedro
2018-01-01
Some fundamental aspects related with the construction of Robertson-Schrödinger-like uncertainty-principle inequalities are reported in order to provide an overall description of quantumness, separability and nonlocality of quantum systems in the noncommutative phase-space. Some consequences of the deformed noncommutative algebra are also considered in physical systems of interest.
Applications of supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Rietdijk, R.H.
1992-01-01
The central subject of the thesis is the spinning particle model. It is a theory describing in a pseudoclassical way a Dirac particle which moves in an arbitrary d-dimensional space-time.In addition to space-time coordinates, the particle has spin which is described in terms of anti-commuting coordinates. Along the particles world line there is a super-symmetry between the fermionic spin variables and the bosonic position coordinates of the particle. It is straightforward to quantisize this model giving rise to supersymmetric quantum mechanics. The model does indeed describe a particle with spin 1/2, like a quark or an electron. There are two aspects of this model which is studied extensively in this thesis. First, to investigate the symmetries of the spinning particle on an arbitrary Riemannian manifold. Second, attention is drawn to the application of supersymmetric quantum mechanical models (i.e. spinning particle models) defined on an arbitrary Riemannian manifold to the calculation of anomalies in quantum field theories defined on the same manifold. (author). 49 refs.; 7 figs
Quantum mechanics from elementary view
International Nuclear Information System (INIS)
Fischer, Karl
2009-01-01
This book offers an introduction to quantum mechanics as well as interesting supplements up to the beginnings of quantum field theory. A comprehensive mathematical block facilitates the access. It is rich on examples and otherwise mostly not findable calculations, which make it so transparent in its results. It likes the historical relations and brings so the feeling how much has been grown from the past. It brings also a short outline about relativity theory up to the understanding of the term ''metrics''. The spotlight holds the term product space, by means of which quantum mechanics is put together to a practicable theory. A simpler notation for instance at the Dirac equation facilitates also the understanding. On the mathematical side it is above all the term distributive law as well as the term linear combination, which lead so simple transparent definitions fast to more general. Generally it is tried to find an as possible elementary access to at least not elementary connections. So may it be for many both instructive and interesting
Quantum mechanics of history: The decoherence functional in quantum mechanics
International Nuclear Information System (INIS)
Dowker, H.F.; Halliwell, J.J.
1992-01-01
We study a formulation of quantum mechanics in which the central notion is that of a quantum-mechanical history---a sequence of events at a succession of times. The primary aim is to identify sets of ''decoherent'' (or ''consistent'') histories for the system. These are quantum-mechanical histories suffering negligible interference with each other, and, therefore, to which probabilities may be assigned. These histories may be found for a given system using the so-called decoherence functional. When the decoherence functional is exactly diagonal, probabilities may be assigned to the histories, and all probability sum rules are satisfied exactly. We propose a condition for approximate decoherence, and argue that it implies that most probability sum rules will be satisfied to approximately the same degree. We also derive an inequality bounding the size of the off-diagonal terms of the decoherence functional. We calculate the decoherence functional for some simple one-dimensional systems, with a variety of initial states. For these systems, we explore the extent to which decoherence is produced using two different types of coarse graining. The first type of coarse graining involves imprecise specification of the particle's position. The second involves coupling the particle to a thermal bath of harmonic oscillators and ignoring the details of the bath (the Caldeira-Leggett model). We argue that both types of coarse graining are necessary in general. We explicitly exhibit the degree of decoherence as a function of the temperature of the bath, and of the width to within which the particle's position is specified. We study the diagonal elements of the decoherence functional, representing the probabilities for the possible histories of the system
Completing Quantum Mechanics with Quantized Hidden Variables
van Enk, S. J.
2015-01-01
I explore the possibility that a quantum system S may be described completely by the combination of its standard quantum state $|\\psi\\rangle$ and a (hidden) quantum state $|\\phi\\rangle$ (that lives in the same Hilbert space), such that the outcome of any standard projective measurement on the system S is determined once the two quantum states are specified. I construct an algorithm that retrieves the standard quantum-mechanical probabilities, which depend only on $|\\psi\\rangle$, by assuming t...
Teaching Quantum Mechanics on an Introductory Level.
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)
Shen, Lin; Yang, Weitao
2018-03-13
Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of
A quantum mechanical model of "dark matter"
Belokurov, V. V.; Shavgulidze, E. T.
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.
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.
Fun with supersymmetric quantum mechanics
International Nuclear Information System (INIS)
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 α/ 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 Δ 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 Δ is not zero, SUSY is preserved and the theory is not a good candidate for a realistic model. In this study we evaluate Δ 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
A 'general boundary' formulation for quantum mechanics and quantum gravity
International Nuclear Information System (INIS)
Oeckl, Robert
2003-01-01
I propose to formalize quantum theories as topological quantum field theories in a generalized sense, associating state spaces with boundaries of arbitrary (and possibly finite) regions of space-time. I further propose to obtain such 'general boundary' quantum theories through a generalized path integral quantization. I show how both, non-relativistic quantum mechanics and quantum field theory can be given a 'general boundary' formulation. Surprisingly, even in the non-relativistic case, features normally associated with quantum field theory emerge from consistency conditions. This includes states with arbitrary particle number and pair creation. I also note how three-dimensional quantum gravity is an example for a realization of both proposals and suggest to apply them to four-dimensional quantum gravity
Supersymmetric Quantum Mechanics and Topology
International Nuclear Information System (INIS)
Wasay, Muhammad Abdul
2016-01-01
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.
Quantum mechanics and umbral calculus
International Nuclear Information System (INIS)
Lopez-Sendino, J E; Negro, J; Olmo, M A del; Salgado, E
2008-01-01
In this paper we present the first steps for obtaining a discrete Quantum Mechanics making use of the Umbral Calculus. The idea is to discretize the continuous Schroedinger equation substituting the continuous derivatives by discrete ones and the space-time continuous variables by well determined operators that verify some Umbral Calculus conditions. In this way we assure that some properties of integrability and symmetries of the continuous equation are preserved and also the solutions of the continuous case can be recovered discretized in a simple way. The case of the Schroedinger equation with a potential depending only in the space variable is discussed.
Observations on finite quantum mechanics
International Nuclear Information System (INIS)
Balian, R.; Itzykson, C.
1986-01-01
We study the canonical transformations of the quantum mechanics on a finite phase space. For simplicity we assume that the configuration variable takes an odd prime number 4 K±1 of distinct values. We show that the canonical group is unitarily implemented. It admits a maximal abelian subgroup of order 4 K, commuting with the finite Fourier transform F, a finite analogue of the harmonic oscillator group. This provides a natural construction of F 1/K and of an orthogonal basis of eigenstates of F [fr
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...
A catastrophe in quantum mechanics
International Nuclear Information System (INIS)
Ignatovich, V.K.
2004-01-01
The standard scattering theory (SST) in nonrelativistic quantum mechanics (QM) is analyzed. Self-contradictions of SST are deconstructed. A direct way to calculate scattering probability without introduction of a finite volume is discussed. Substantiation of SST in textbooks with the help of wave packets is shown to be incomplete. A complete theory of wave packet scattering on a fixed center is presented, and its similarity to the plane wave scattering is demonstrated. The neutron scattering on a monatomic gas is investigated, and several problems are pointed out. A catastrophic ambiguity of the cross section is revealed, and a way to resolve this ambiguity is discussed
Quantum mechanical simulations of polymers for molecular electronics and photonics
International Nuclear Information System (INIS)
Dupuis, M.; Villar, H.O.; Clementi, E.
1987-01-01
Ab initio quantum mechanical studies can play an important role in obtaining a detailed understanding of the electronic structure of existing materials, and in predicting the properties of new ones. In this article the authors give a general outline of their research activity in two areas dealing with new materials, specifically, conducting polymers and polymers with non-linear optical properties. The authors present the strategy followed for the study of these molecular systems, and an overview of their findings concerning the structure of the prototypical conducting polymer, i.e. pure and doped polyacetylene (PA). They focused attention on vibrational spectra and infrared and Raman intensities. The results of self-consistent-field (SCF) calculations on charged soliton-like molecules are consistent with experimental observation. In particular, they show that the theoretically established accidental mutual exclusion of infrared and Raman bands invalidates the requirement formulated on the basis of the interpretation of experimental data, that defects in PA must have local C/sub 2h/ symmetry. These conclusions are derived from extensive calculations for which supercomputer performance was imperative and carried out on the parallel supercomputer assembled at IBM-Kingston as a loosely coupled array of processors (LCAP). The authors briefly describe this computer system which has proven to be ideally suited to the methods of ab initio quantum chemistry
Pseudo-Hermitian Representation of Quantum Mechanics
International Nuclear Information System (INIS)
Mustafazade, A.
2008-01-01
I will outline a formulation of quantum mechanics in which the inner product on the Hilbert space of a quantum system is treated as a degree of freedom. I will outline some of the basic mathematical and conceptual features of the resulting theory and discuss some of its applications. In particular, I will present a quantum mechanical analogue of Einstein's field equations that links the inner product of the Hilbert space and the Hamiltonian of the system and discuss how the resulting theory can be used to address a variety of problems in classical electrodynamics, relativistic quantum mechanics, and quantum computation
Quantum mechanics for applied physics and engineering
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
International Nuclear Information System (INIS)
Kroon, Maaike C.; Buijs, Wim; Peters, Cor J.; Witkamp, Geert-Jan
2007-01-01
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
Stochastic quantum mechanics and quantum spacetime
International Nuclear Information System (INIS)
Prugovecki, E.
1984-01-01
This monograph's principal intent is to provide a systematic and self-contained introduction to an alternative unification of relativity with quantum theory based on stochastic phase spaces and stochastic geometries, and presented at a level accessible to graduate students in theoretical and mathematical physics as well as to professional physicists and mathematicians. The proposed framework for unification embraces classical as well as quantum theories by implementing an epistemic idea first put forth by M. Born, namely that all physical theories should be formulated in terms of stochastic rather than deterministic values for measurable quantities. The framework gives rise to a whole range of yet unresearched problems, whose solutions are bound to shed some light on the relationship between relativity and quantum theories of the most fundamental physical and mathematical levels. (Auth.)
The emerging quantum the physics behind quantum mechanics
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...
Vanicek, Jiri
2014-03-01
Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.
Tunneling time in space fractional quantum mechanics
Hasan, Mohammad; Mandal, Bhabani Prasad
2018-02-01
We calculate the time taken by a wave packet to travel through a classically forbidden region of space in space fractional quantum mechanics. We obtain the close form expression of tunneling time from a rectangular barrier by stationary phase method. We show that tunneling time depends upon the width b of the barrier for b → ∞ and therefore Hartman effect doesn't exist in space fractional quantum mechanics. Interestingly we found that the tunneling time monotonically reduces with increasing b. The tunneling time is smaller in space fractional quantum mechanics as compared to the case of standard quantum mechanics. We recover the Hartman effect of standard quantum mechanics as a special case of space fractional quantum mechanics.
Quantum mechanics, relativity and casuality
International Nuclear Information System (INIS)
Tati, T.
1976-01-01
In quantum mechanics, the state is prepared by a measurement on a spacelike surface sigma. What is that determine the surface sigma on which the measurement prepares the stae. It si considered either a mechanism proper to the measuring process (apparatus) or a universal property of space-time. In the former case, problems arise, concerning casuality or conservation of probability due to the fact that the velocity of reduction of a wave packet is considered to exceed the light velocity. The theory of finite degree of freedom proposed previously belongs to the latter case. In this theory, the surface sigma is restricted to the hyper-plane perpendicular to a universal time-like vector governing casual relations. An experimental to discriminate between the above-mentioned two cases and to test the existence of the universal timelike vector is proposed
Quantum mechanics, relativity and causality
International Nuclear Information System (INIS)
Tati, Takao.
1975-07-01
In quantum mechanics, the state is prepared by a measurement on a space-like surface sigma. What is that determines the surface sigma on which the measurement prepares the state It is considered either a mechanism proper to the measuring process (apparatus) or a universal property of space-time. In the former case, problems arise, concerning causality or conservation of probability due to that the velocity of reduction of wave-packet is considered to exceed the light velocity. The theory of finite degree of freedom proposed previously belongs to the latter case. In this theory, the surface sigma is restricted to the hyper-plane perpendicular to a universal time-like vector governing causal relations. We propose an experiment to discriminate between the above-mentioned two cases and to test the existence of the universal time-like vector. (auth.)
Testing the foundations of quantum mechanics
Gisin, Nicolas; CERN. Geneva
1999-01-01
Quantum mechanics is certainly one of the most fascinating field of physics. In recent years, the new field of "quantum information processing" based on the most fundamental aspect of quantum mechanics, like linearity and entanglement, even increased and its peculiarities. In this series of 4 lectures we shall present some of the issues and experiments that test quantum theory. Entanglement leads, on the one hand side, to the measurement problem, to the EPR paradox and to quantum nonlocality ( distant systems). We will derive the Bell inequality, present experimental results that provide huge evidence in favor of quantum nonlocality and discuss some loopholes that are still open. On the other side, entanglement offers many new possibilities for information processing. Indeed, it provides means to carry out tasks that are either impossible classically (like quantum cryptography and quantum teleportation) or that would require significantly more steps to perform on a classical computer (like searching a databas...
International Nuclear Information System (INIS)
Hiyama, M.; Kosugi, N.
2004-01-01
Full text: Ab initio R-matrix/MQDT approach, which is a combination of ab initio R-matrix techniques and the multi channel quantum defect theory (MQDT), has recently been developed by one of the present authors (MH) and Child, to successfully obtain the potential energy curves of Rydberg states converging to not only the lowest but also the higher ionized states. This approach is also applied to estimate the valence state interaction with Rydberg and continuum (ionization) channels. Very recently we have made an original ab initio polyatomic R-matrix/MQDT program package, GSCF4R based on Gaussian type basis functions for the bound and continuum states, to extensively study molecular excitation and ionization in the X-ray region as well as in the VUV region. We are going to report the results for core excitation and ionization of diatomic molecules such as NO and O 2 to show that the R-matrix/MQDT method is indispensable to describe the core-to-Rydberg states with the higher quantum number and the continuum states. These results lead us to the conclusion that the close-coupling approximation augmented with the correlation term within the R-matrix/MQDT formalism is powerful to calculate the Rydberg-valence mixing and the interchannel coupling between several core-ionized states
An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic
Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.
2018-04-01
The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.
Search for violations of quantum mechanics
International Nuclear Information System (INIS)
Ellis, J.; Hagelin, J.S.; Nanopoulos, D.V.; Srednicki, M.
1984-01-01
The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantum mechanics. In this paper we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantum mechanics in different phenomenological situations. We apply our formalism to the K 0 -anti K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2x10 -21 GeV on contributions to the single particle 'hamiltonian' which violate quantum mechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantum mechanics. An appendix contains model estimates of the magnitude of effects violating quantum mechanics. (orig.)
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.
BOOK REVIEWS: Quantum Mechanics: Fundamentals
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
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......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....
Quantum mechanics of Proca fields
International Nuclear Information System (INIS)
Zamani, Farhad; Mostafazadeh, Ali
2009-01-01
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.
A modern approach to quantum mechanics
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...
Relationship between quantum walks and relativistic quantum mechanics
International Nuclear Information System (INIS)
Chandrashekar, C. M.; Banerjee, Subhashish; Srikanth, R.
2010-01-01
Quantum walk models have been used as an algorithmic tool for quantum computation and to describe various physical processes. This article revisits the relationship between relativistic quantum mechanics and the quantum walks. We show the similarities of the mathematical structure of the decoupled and coupled forms of the discrete-time quantum walk to that of the Klein-Gordon and Dirac equations, respectively. In the latter case, the coin emerges as an analog of the spinor degree of freedom. Discrete-time quantum walk as a coupled form of the continuous-time quantum walk is also shown by transforming the decoupled form of the discrete-time quantum walk to the Schroedinger form. By showing the coin to be a means to make the walk reversible and that the Dirac-like structure is a consequence of the coin use, our work suggests that the relativistic causal structure is a consequence of conservation of information. However, decoherence (modeled by projective measurements on position space) generates entropy that increases with time, making the walk irreversible and thereby producing an arrow of time. The Lieb-Robinson bound is used to highlight the causal structure of the quantum walk to put in perspective the relativistic structure of the quantum walk, the maximum speed of walk propagation, and earlier findings related to the finite spread of the walk probability distribution. We also present a two-dimensional quantum walk model on a two-state system to which the study can be extended.
We have investigated the protonation and reversible covalent hydration of quinazoline in the presence of Li+, Na+, and Ca2+ ions using ab initio quantum mechanical calculations at the MP2/6-31G**//HF/6-31G*level of theory. Proton affinities, enthalpies of hydration at 298.15K (DH...
Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning
2018-05-01
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.
Level comparison theorems and supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Baumgartner, B.; Grosse, H.
1986-01-01
The sign of the Laplacian of the spherical symmetric potential determines the order of energy levels with the same principal Coulomb quantum number. This recently derived theorem has been generalized, extended and applied to various situations in particle, nuclear and atomic physics. Besides a comparison theorem the essential step was the use of supersymmetric quantum mechanics. Recently worked out applications of supersymmetric quantum mechanics to index problems of Dirac operators are mentioned. (Author)
Elucidating reaction mechanisms on quantum computers
Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias
2017-07-01
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
Elucidating reaction mechanisms on quantum computers
Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias
2017-01-01
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011
Elucidating reaction mechanisms on quantum computers.
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.
The transactional interpretation of quantum mechanics
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."
Analogies between classical statistical mechanics and quantum mechanics
International Nuclear Information System (INIS)
Uehara, M.
1986-01-01
Some analogies between nonequilibrium classical statistical mechanics and quantum mechanics, at the level of the Liouville equation and at the kinetic level, are commented on. A theorem, related to the Vlasov equation applied to a plasma, is proved. The theorem presents an analogy with Ehrenfest's theorem of quantum mechanics. An analogy between the plasma kinetic theory and Bohm's quantum theory with 'hidden variables' is also shown. (Author) [pt
Quantum Mechanics with a Little Less Mystery
Cropper, William H.
1969-01-01
Suggests the "route of the inquiring mind in presenting the esoteric quantum mechanical postulates and concepts in an understandable form. Explains that the quantum mechanical postulates are but useful mathematical forms to express thebroader principles of superposition and correspondence. Briefly describes some of the features which makes the…
Pseudospectra in non-Hermitian quantum mechanics
Krejčiřík, D.; Siegl, P.; Tater, M.; Viola, J.
2015-10-01
We propose giving the mathematical concept of the pseudospectrum a central role in quantum mechanics with non-Hermitian operators. We relate pseudospectral properties to quasi-Hermiticity, similarity to self-adjoint operators, and basis properties of eigenfunctions. The abstract results are illustrated by unexpected wild properties of operators familiar from PT -symmetric quantum mechanics.
Theoretical physics 3. Quantum mechanics 1 with problems in MAPLE
International Nuclear Information System (INIS)
Reineker, P.; Schulz, M.; Schulz, B.M.
2007-01-01
The following topics are dealt with: Historically heuristic introduction to quantum mechanics, the Schroedinger equation, foundations of quantum mechanics, the linear harmonic oscillator, quantum-mechanical motion in the central field, approximation methods for the solution of quantum mechanical problems, motion of particles in the electromagnetic field, spin and magnetic moment of the electron, many-particle systems, conceptional problems of quantum mechanics
A New Perspective on Relativistic Quantum Mechanics
International Nuclear Information System (INIS)
Kong, Otto C W
2011-01-01
Based on a linear realization formulation of a quantum relativity, - proposed relativity for 'quantum space-time', we introduce the new Poincare-Snyder relativity and Snyder relativity as relativities in between the latter and the well known Galilean and Einstein cases. While there is supposed to be not separate notion of classical and quantum mechanics at the level of the very unconventional quantum relativity, the Poincare-Snyder relativity is more like a mathematically extended form of Einstein relativity on which we can write down a formal canonical classical and quantum mechanics. We discuss how the Poincare-Snyder relativity may provide a stronger framework for the description of the usual (Einstein) relativistic quantum mechanics and present a first look of the interesting picture from the new perspective.
Polymer quantum mechanics and its continuum limit
International Nuclear Information System (INIS)
Corichi, Alejandro; Vukasinac, Tatjana; Zapata, Jose A.
2007-01-01
A rather nonstandard quantum representation of the canonical commutation relations of quantum mechanics systems, known as the polymer representation, has gained some attention in recent years, due to its possible relation with Planck scale physics. In particular, this approach has been followed in a symmetric sector of loop quantum gravity known as loop quantum cosmology. Here we explore different aspects of the relation between the ordinary Schroedinger theory and the polymer description. The paper has two parts. In the first one, we derive the polymer quantum mechanics starting from the ordinary Schroedinger theory and show that the polymer description arises as an appropriate limit. In the second part we consider the continuum limit of this theory, namely, the reverse process in which one starts from the discrete theory and tries to recover back the ordinary Schroedinger quantum mechanics. We consider several examples of interest, including the harmonic oscillator, the free particle, and a simple cosmological model
Mathematical concepts of quantum mechanics. 2. ed.
International Nuclear Information System (INIS)
Gustafson, Stephen J.; Sigal, Israel Michael
2011-01-01
The book gives a streamlined introduction to quantum mechanics while describing the basic mathematical structures underpinning this discipline. Starting with an overview of key physical experiments illustrating the origin of the physical foundations, the book proceeds with a description of the basic notions of quantum mechanics and their mathematical content. It then makes its way to topics of current interest, specifically those in which mathematics plays an important role. The more advanced topics presented include many-body systems, modern perturbation theory, path integrals, the theory of resonances, quantum statistics, mean-field theory, second quantization, the theory of radiation (non-relativistic quantum electrodynamics), and the renormalization group. With different selections of chapters, the book can serve as a text for an introductory, intermediate, or advanced course in quantum mechanics. The last four chapters could also serve as an introductory course in quantum field theory. (orig.)
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
Solvable potentials derived from supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Levai, G.
1994-01-01
The introduction of supersymmetric quantum mechanics has generated renewed interest in solvable problems of non-relativistic quantum mechanics. This approach offers an elegant way to describe different, but isospectral potentials by interpreting the degeneracy of their energy levels in terms of supersymmetry. The original ideas of supersymmetric quantum mechanics have been developed further in many respects in the past ten years, and have been applied to a large variety of physical problems. The purpose of this contribution is to give a survey of supersymmetric quantum mechanics and its applications to solvable quantum mechanical potentials. Its relation to other models describing isospectral potentials is also discussed here briefly, as well as some of its practical applications in various branches of physics. (orig.)
Does boundary quantum mechanics imply quantum mechanics in the bulk?
Kabat, Daniel; Lifschytz, Gilad
2018-03-01
Perturbative bulk reconstruction in AdS/CFT starts by representing a free bulk field ϕ (0) as a smeared operator in the CFT. A series of 1 /N corrections must be added to ϕ (0) to represent an interacting bulk field ϕ. These corrections have been determined in the literature from several points of view. Here we develop a new perspective. We show that correlation functions involving ϕ (0) suffer from ambiguities due to analytic continuation. As a result ϕ (0) fails to be a well-defined linear operator in the CFT. This means bulk reconstruction can be understood as a procedure for building up well-defined operators in the CFT which thereby singles out the interacting field ϕ. We further propose that the difficulty with defining ϕ (0) as a linear operator can be re-interpreted as a breakdown of associativity. Presumably ϕ (0) can only be corrected to become an associative operator in perturbation theory. This suggests that quantum mechanics in the bulk is only valid in perturbation theory around a semiclassical bulk geometry.
Nonlocal quantum field theory and stochastic quantum mechanics
International Nuclear Information System (INIS)
Namsrai, K.
1986-01-01
This volume presents a systematic development of the implications to both quantum mechanics and quantum field theory of the hypothesis of a stochastic structure of space-time. Some applications to elementary particle physics are also considered. Part 1 is concerned with nonlocal quantum field theory and, among other topics, deals with quantized fields, electromagnetic and weak processes, the Schroedinger equation, and functional methods and their applications. Part 2 presents an introduction to stochastic mechanics and many specific problems of interest are discussed. (Auth.)
Quantum mechanics with non-negative quantum distribution function
International Nuclear Information System (INIS)
Zorin, A.V.; Sevastianov, L.A.
2010-01-01
Full text: (author)Among numerous approaches to probabilistic interpretation of the conventional quantum mechanics the most close to the N. Bohr idea of the correspondence principle is the D.I. Blokhintzev - Ya.P. Terletsky approach using the quantum distribution function on the coordinate- momentum space. The detailed investigation of this approach has lead to the correspondence rule of V.V. Kuryshkin. Quantum mechanics of Kuryshkin (QMK) embody the program proposed by Yu.M. Shirokov for unifying classical and quantum mechanics in similar mathematical models. QMK develops and enhances Wigner's proposal concerning the calculation of quantum corrections to classical thermodynamic parameters using a phase distribution function. The main result of QMK is the possibility of description by mean of a positively-valued distribution function. This represents an important step towards a completely statistical model of quantum phenomena, compared with the quasi-probabilistic nature of Wigner distribution. Wigner's model does not permit to perform correctly the classical limit in quantum mechanics as well. On the other hand, QMK has a much more complex structure of operators of observables. One of the unsolved problems of QMK is the absence of a priori rules for establishing of auxiliary functions. Nevertheless, while it is impossible to overcome the complex form of operators, we find it quite possible to derive some methods of filing sets of auxiliary functions
A quantum information approach to statistical mechanics
International Nuclear Information System (INIS)
Cuevas, G.
2011-01-01
The field of quantum information and computation harnesses and exploits the properties of quantum mechanics to perform tasks more efficiently than their classical counterparts, or that may uniquely be possible in the quantum world. Its findings and techniques have been applied to a number of fields, such as the study of entanglement in strongly correlated systems, new simulation techniques for many-body physics or, generally, to quantum optics. This thesis aims at broadening the scope of quantum information theory by applying it to problems in statistical mechanics. We focus on classical spin models, which are toy models used in a variety of systems, ranging from magnetism, neural networks, to quantum gravity. We tackle these models using quantum information tools from three different angles. First, we show how the partition function of a class of widely different classical spin models (models in different dimensions, different types of many-body interactions, different symmetries, etc) can be mapped to the partition function of a single model. We prove this by first establishing a relation between partition functions and quantum states, and then transforming the corresponding quantum states to each other. Second, we give efficient quantum algorithms to estimate the partition function of various classical spin models, such as the Ising or the Potts model. The proof is based on a relation between partition functions and quantum circuits, which allows us to determine the quantum computational complexity of the partition function by studying the corresponding quantum circuit. Finally, we outline the possibility of applying quantum information concepts and tools to certain models of dis- crete quantum gravity. The latter provide a natural route to generalize our results, insofar as the central quantity has the form of a partition function, and as classical spin models are used as toy models of matter. (author)
International Nuclear Information System (INIS)
Lavenir, E.; Pic, J.M.; Alibran, P.; Leclercq, J.M.
1987-01-01
The QUANTUM I project is a three-stage device. The stages are respectively dedicated to particular steps of the ab initio determination of a point on the hypersurface. The first stage deals with the computation of the integrals between the basis functions, the second with the S.C.F. (or M.C.S.C.F.) process and the third with the C.I treatment. Each step is developed in terms of parallel mode (M.I.M.D.), the whole device working following a pipeline mode: the three stages works simultaneously for different points
Yamashita, Koichi; Morokuma, Keiji; Le Quéré, Frederic; Leforestier, Claude
1992-04-01
New ab initio potential energy surfaces (PESs) of the ground and B ( 1B 2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obtained to be 0.88 and 1.34 eV, respectively, in better agreement with the experimental values than the previous calculation. The photodissociation autocorrelation function, calculated on the new B PES, based on exact three-dimensional quantum dynamics, reproduces well the main recurrence feature extracted from the experimental spectra.
Relativistic quantum mechanics of leptons and fields
International Nuclear Information System (INIS)
Grandy, W.T. Jr.
1991-01-01
This book serves as an advanced text on the Dirac theory, and provides a monograph summarizing the description of relativistic quantum mechanics and quantum electrodynamics as classical field theories. It presents a broad, detailed, and up-to-date exposition of relativistic quantum mechanics, including the two-body problem. It also demonstrates the extent to which the behavior of stable particles and their interactions can be understood without introducing operator (second-quantized) fields. The subsequent difficulties are studied in detail and possible resolutions are presented through quantum field theory
Statistical algebraic approach to quantum mechanics
International Nuclear Information System (INIS)
Slavnov, D.A.
2001-01-01
The scheme for plotting the quantum theory with application of the statistical algebraic approach is proposed. The noncommutative algebra elements (observed ones) and nonlinear functionals on this algebra (physical state) are used as the primary constituents. The latter ones are associated with the single-unit measurement results. Certain physical state groups are proposed to consider as quantum states of the standard quantum mechanics. It is shown that the mathematical apparatus of the standard quantum mechanics may be reproduced in such a scheme in full volume [ru
Density operators in quantum mechanics
International Nuclear Information System (INIS)
Burzynski, A.
1979-01-01
A brief discussion and resume of density operator formalism in the way it occurs in modern physics (in quantum optics, quantum statistical physics, quantum theory of radiation) is presented. Particularly we emphasize the projection operator method, application of spectral theorems and superoperators formalism in operator Hilbert spaces (Hilbert-Schmidt type). The paper includes an appendix on direct sums and direct products of spaces and operators, and problems of reducibility for operator class by using the projection operators. (author)
Quantum mechanics by walking 1. Foundations
International Nuclear Information System (INIS)
Pade, Jochen
2012-01-01
Quantum mechanics by walking introduces to the foundations of non-relativistic quantum mechanics. This book applies to studyings of teaching physics as well as all studyings of physics, who look for an appropriate, easy, fresh, and modern approach to the field. In the present first volume the essential principles of quantum mechanics are worked out. in order to be able to develop their mathematical formulation as fastly and clearly as possible, systematically between wave mechanics and algebraic presentation is changed. Beside themes, which are traditionally in textbooks of quantum mechanics, extensively actual aspects like interaction-free quantum measurement, neutrino oscillations, or quantum cryptography are considered as well as fundamental problems and epistemological questions discussed, as they occur in connection with the measurement process. The list of the postulates of quantum mechanics closes this volume; they form the framework for the extensions and applications, which are discussed in the second volume. The required mathematical aids are introduced step by step. In the appendix the most important mathematical tools are compactly collected, so that supplementing literature can be far reachingly abandoned. Furthermore in the appendix supplementing themes are deepened as for instance the Quantum Zeno effect or delayed-choice experiments.
Randomness and locality in quantum mechanics
International Nuclear Information System (INIS)
Bub, J.
1976-01-01
This paper considers the problem of representing the statistical states of a quantum mechanical system by measures on a classical probability space. The Kochen and Specker theorem proves the impossibility of embedding the possibility structure of a quantum mechanical system into a Boolean algebra. It is shown that a hidden variable theory involves a Boolean representation which is not an embedding, and that such a representation cannot recover the quantum statistics for sequential probabilities without introducing a randomization process for the hidden variables which is assumed to apply only on measurement. It is suggested that the relation of incompatability is to be understood as a type of stochastic independence, and that the indeterminism of a quantum mechanical system is engendered by the existence of independent families of properties. Thus, the statistical relations reflect the possibility structure of the system: the probabilities are logical. The hidden variable thesis is influenced by the Copenhagen interpretation of quantum mechanics, i.e. by some version of the disturbance theory of measurement. Hence, the significance of the representation problem is missed, and the completeness of quantum mechanics is seen to turn on the possibility of recovering the quantum statistics by a hidden variable scheme which satisfies certain physically motivated conditions, such as locality. Bell's proof that no local hidden variable theory can reproduce the statistical relations of quantum mechanics is considered. (Auth.)
Quantum mechanics a comprehensive text for chemistry
Arora, Kishor
2010-01-01
This book contains 14 chapters. The text includes the inadequacy of classical mechanics and covers basic and fundamental concepts of quantum mechanics including concepts of transitional, vibration rotation and electronic energies, introduction to concepts of angular momenta, approximatemethods and their application concepts related to electron spin, symmetery concepts and quantum mechanics and ultimately the book features the theories of chemical bonding and use of softwares in quantum mechanics. the text of the book is presented in a lucid manner with ample examples and illustrations wherever
Recent trials to verify quantum mechanics
International Nuclear Information System (INIS)
Paty, M.
1974-01-01
An account of the experiments which deal with the verification of Quantum Mechanics and the hidden variable problem is made. First, the well-known EPR paradox is recalled which, in spite of its refutation by Bohr, was the starting point of the questionning on the completeness of Quantum Mechanics and of hidden variable theories; and then Bell's theorem, which shows that the two approaches, Quantum Mechanics and hidden variables, can be put in contradiction. Thereafter the various types of experiments which have been carried out on that subject, mostly concerning the correlation measurements between two photons emitted by a quantum system are described. The most recent experimental results are diverging, some of them to confirm and some others to contradict quantum mechanics. A review of these is given; and a discussion is presented about their possible implications [fr
Energy Technology Data Exchange (ETDEWEB)
Liu, Hanchao; Wang, Yimin; Bowman, Joel M. [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)
2015-05-21
The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.
International Nuclear Information System (INIS)
Liu, Hanchao; Wang, Yimin; Bowman, Joel M.
2015-01-01
The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band
Emergence of classical theories from quantum mechanics
International Nuclear Information System (INIS)
Hájícek, P
2012-01-01
Three problems stand in the way of deriving classical theories from quantum mechanics: those of realist interpretation, of classical properties and of quantum measurement. Recently, we have identified some tacit assumptions that lie at the roots of these problems. Thus, a realist interpretation is hindered by the assumption that the only properties of quantum systems are values of observables. If one simply postulates the properties to be objective that are uniquely defined by preparation then all difficulties disappear. As for classical properties, the wrong assumption is that there are arbitrarily sharp classical trajectories. It turns out that fuzzy classical trajectories can be obtained from quantum mechanics by taking the limit of high entropy. Finally, standard quantum mechanics implies that any registration on a quantum system is disturbed by all quantum systems of the same kind existing somewhere in the universe. If one works out systematically how quantum mechanics must be corrected so that there is no such disturbance, one finds a new interpretation of von Neumann's 'first kind of dynamics', and so a new way to a solution of the quantum measurement problem. The present paper gives a very short review of this work.
Emergence of quantum mechanics from classical statistics
International Nuclear Information System (INIS)
Wetterich, C
2009-01-01
The conceptual setting of quantum mechanics is subject to an ongoing debate from its beginnings until now. The consequences of the apparent differences between quantum statistics and classical statistics range from the philosophical interpretations to practical issues as quantum computing. In this note we demonstrate how quantum mechanics can emerge from classical statistical systems. We discuss conditions and circumstances for this to happen. Quantum systems describe isolated subsystems of classical statistical systems with infinitely many states. While infinitely many classical observables 'measure' properties of the subsystem and its environment, the state of the subsystem can be characterized by the expectation values of only a few probabilistic observables. They define a density matrix, and all the usual laws of quantum mechanics follow. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem.
Prologue to super quantum mechanics something is rotten in the state of quantum mechanics
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.
Classical- and quantum mechanical Coulomb scattering
International Nuclear Information System (INIS)
Gratzl, W.
1987-01-01
Because in textbooks the quantum mechanical Coulomb scattering is either ignored or treated unsatisfactory, the present work attempts to present a physically plausible, mathematically correct but elementary treatment in a way that it can be used in textbooks and lectures on quantum mechanics. Coulomb scattering is derived as a limiting case of a screened Coulomb potential (finite range) within a time dependent quantum scattering theory. The difference in the asymptotic conditions for potentials of finite versus infinite range leads back to the classical Coulomb scattering. In the classical framework many concepts of the quantum theory can be introduced and are useful in an intuitive understanding of the quantum theory. The differences between classical and quantum scattering theory are likewise useful for didactic purposes. (qui)
On the Completeness of Quantum Mechanics
Kupczynski, Marian
2002-01-01
Quantum cryptography, quantum computer project, space-time quantization program and recent computer experiments reported by Accardi and his collaborators show the importance and actuality of the discussion of the completeness of quantum mechanics (QM) started by Einstein more than 70 years ago. Many years ago we pointed out that the violation of Bell's inequalities is neither a proof of completeness of QM nor an indication of the violation of Einsteinian causality. We also indicated how and i...
Topological strings from quantum mechanics
International Nuclear Information System (INIS)
Grassi, Alba; Marino, Marcos; Hatsuda, Yasuyuki
2014-12-01
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 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 2 , local P 1 x P 1 and local F 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.
Annotations to quantum statistical mechanics
Kim, In-Gee
2018-01-01
This book is a rewritten and annotated version of Leo P. Kadanoff and Gordon Bayms lectures that were presented in the book Quantum Statistical Mechanics: Greens Function Methods in Equilibrium and Nonequilibrium Problems. The lectures were devoted to a discussion on the use of thermodynamic Greens functions in describing the properties of many-particle systems. The functions provided a method for discussing finite-temperature problems with no more conceptual difficulty than ground-state problems, and the method was equally applicable to boson and fermion systems and equilibrium and nonequilibrium problems. The lectures also explained nonequilibrium statistical physics in a systematic way and contained essential concepts on statistical physics in terms of Greens functions with sufficient and rigorous details. In-Gee Kim thoroughly studied the lectures during one of his research projects but found that the unspecialized method used to present them in the form of a book reduced their readability. He st...
A reinterpretation of quantum mechanics
International Nuclear Information System (INIS)
Anastasov, A.H.
1983-01-01
A solution of the problem of corpuscular-wave dualism is proposed. It consists in the establishment of a continual-discrete, stochastic-deterministic space-time model of the 'particle in a quantum-mechanical sense'. This solution differs radically from the so-called Copenhagen interpretation. It has points of contact with de Broglie's double solution as well as with the fluid models, but avoids their shortcomings. The main shortcoming of the double solution is that it retains the particle's trajectory while in the fluid models there is no trace dicreteness. Moreover, when two or more interacting particles are involved, the wave function and the corresponding fluid both lose their physical reality, being defined in a configurational rather than in a real physical space. The corpuscular-wave object described here is called POLLETRON. Mathematically this is a pair of geometric objects in the space-time of the relativity theory. At the partial expense of depth and naturalness, a poletron can also be described classically, although its behaviour runs counter to the classical rules. This non-relativistic description based on the notion of a QUANTON is given here. A QUANTON is a classical particle (material point) which, however, is supershortliving (a 'particle-phantom')
Bell's inequalities for quantum mechanics
International Nuclear Information System (INIS)
Andaas, H.E.
1991-10-01
Inequalities corresponding to the generalized Bell's inequalities of local realism are derived for the quantum case. The extremal values permitted by these inequalities exceed those allowed by the generalized Bell's inequalities. Quantum predictions for systems of two spin-1/2 particles prepared as mixtures do not violate Bell's inequalities. 15 refs
The equivalence principle in classical mechanics and quantum mechanics
Mannheim, Philip D.
1998-01-01
We discuss our understanding of the equivalence principle in both classical mechanics and quantum mechanics. We show that not only does the equivalence principle hold for the trajectories of quantum particles in a background gravitational field, but also that it is only because of this that the equivalence principle is even to be expected to hold for classical particles at all.
The relation between classical and quantum mechanics
International Nuclear Information System (INIS)
Taylor, Peter.
1984-01-01
The thesis examines the relationship between classical and quantum mechanics from philosophical, mathematical and physical standpoints. Arguments are presented in favour of 'conjectural realism' in scientific theories, distinguished by explicit contextual structure and empirical testability. The formulations of classical and quantum mechanics, based on a general theory of mechanics is investigated, as well as the mathematical treatments of these subjects. Finally the thesis questions the validity of 'classical limits' and 'quantisations' in intertheoretic reduction. (UK)
Optimization of a relativistic quantum mechanical engine.
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.
Quantum-mechanical computers and uncomputability
International Nuclear Information System (INIS)
Lloyd, S.
1993-01-01
The time evolution operator for any quantum-mechanical computer is diagonalizable, but to obtain the diagonal decomposition of a program state of the computer is as hard as actually performing the computation corresponding to the program. In particular, if a quantum-mechanical system is capable of universal computation, then the diagonal decomposition of program states is uncomputable. As a result, in a universe in which local variables support universal computation, a quantum-mechanical theory for that universe that supplies its spectrum cannot supply the spectral decomposition of the computational variables. A ''theory of everything'' can be simultaneously correct and fundamentally incomplete
Quantum mechanics as total physical theory
International Nuclear Information System (INIS)
Slavnov, D.A.
2002-01-01
It is shown that the principles of the total physical theory and conclusions of the standard quantum mechanics are not at such an antagonistic variance as it is usually accepted. The axioms, which make it possible to plot the renewed mathematical scheme of the quantum mechanics are formulated within the frames of the algebraic approach. The above scheme includes the standard mathematical apparatus of the quantum mechanics. Simultaneously there exists the mathematical object, which adequately describes the individual experiment. The examples of applying the proposed scheme is presented [ru
Theoretical and quantum mechanics fundamentals for chemists
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.
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.
Quantum mechanics in simple matrix form
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.
Problems in Quantum Mechanics with Solutions
d'Emilio, Emilio
2011-01-01
242 solved problems of several degrees of difficulty in nonrelativistic Quantum Mechanics, ranging from the themes of the crisis of classical physics, through the achievements in the framework of modern atomic physics, down to the still alive, more intriguing aspects connected e.g. with the EPR paradox, the Aharonov--Bohm effect, quantum teleportation.
The reality problem in quantum mechanics
International Nuclear Information System (INIS)
Flamm, D.
1988-01-01
A series of 12 lectures on quantum mechanics and its inter-pretations: The more specific part begins with chapter 8: spin and polarization measurements; the Einstein-Podolski-Rosen paradoxon; Bell's inequations; interpretations of quantum theory; the role of the observer and the wave function of the world. 40 refs., 11 figs. (qui)
Quantum mechanics: why complex Hilbert space?
Cassinelli, G.; Lahti, P.
2017-10-01
We outline a programme for an axiomatic reconstruction of quantum mechanics based on the statistical duality of states and effects that combines the use of a theorem of Solér with the idea of symmetry. We also discuss arguments favouring the choice of the complex field. This article is part of the themed issue `Second quantum revolution: foundational questions'.
Cartoon computation: quantum-like computing without quantum mechanics
International Nuclear Information System (INIS)
Aerts, Diederik; Czachor, Marek
2007-01-01
We present a computational framework based on geometric structures. No quantum mechanics is involved, and yet the algorithms perform tasks analogous to quantum computation. Tensor products and entangled states are not needed-they are replaced by sets of basic shapes. To test the formalism we solve in geometric terms the Deutsch-Jozsa problem, historically the first example that demonstrated the potential power of quantum computation. Each step of the algorithm has a clear geometric interpretation and allows for a cartoon representation. (fast track communication)
Relativistic quantum mechanics an introduction to relativistic quantum fields
Maiani, Luciano
2016-01-01
Written by two of the world's leading experts on particle physics and the standard model - including an award-winning former Director General of CERN - this textbook provides a completely up-to-date account of relativistic quantum mechanics and quantum field theory. It describes the formal and phenomenological aspects of the standard model of particle physics, and is suitable for advanced undergraduate and graduate students studying both theoretical and experimental physics.
The mechanism of suppression of quantum transitions (quantum whirligig)
International Nuclear Information System (INIS)
Buts, V.A.
2010-01-01
The mechanism allowing to stabilize of a state of quantum systems is considered. And, the initial condition can correspond both for excited state and for not excited, stationary state. The considered mechanism for the first time was offered for the excited states, and has received the name as quantum whirligig (QWE). In this work the close connection of the considered mechanism with Zeno effect is shown. The considerations are stated, that many experimental results, which are interpreted as observation of Zeno effect, apparently, correspond to QWE.
Black holes and quantum mechanics
Wilczek, Frank
1995-01-01
1. Qualitative introduction to black holes : classical, quantum2. Model black holes and model collapse process: The Schwarzschild and Reissner-Nordstrom metrics, The Oppenheimer-Volkov collapse scenario3. Mode mixing4. From mode mixing to radiance.
Quantum mechanics and the equivalence principle
International Nuclear Information System (INIS)
Davies, P C W
2004-01-01
A quantum particle moving in a gravitational field may penetrate the classically forbidden region of the gravitational potential. This raises the question of whether the time of flight of a quantum particle in a gravitational field might deviate systematically from that of a classical particle due to tunnelling delay, representing a violation of the weak equivalence principle. I investigate this using a model quantum clock to measure the time of flight of a quantum particle in a uniform gravitational field, and show that a violation of the equivalence principle does not occur when the measurement is made far from the turning point of the classical trajectory. The results are then confirmed using the so-called dwell time definition of quantum tunnelling. I conclude with some remarks about the strong equivalence principle in quantum mechanics
Superconducting Qubits as Mechanical Quantum Engines.
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.
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.
Multiplicative formulation of quantum mechanics
International Nuclear Information System (INIS)
Voros, A.; Leboeuf, P.
1991-01-01
A general semi-classical description for the eigenfunctions of the multidimensional Schroedinger operator cannot be based on the WKB method which is incompatible with classically ergodic behavior. An alternative, more general multiplicative parametrization of quantum wave functions is suggested, whereby the semi-classical behavior of eigenfunctions can be traced in the presence of classical ergodicity, in the form of diffusive patterns of phase-space zeros in the quantum wave functions. (author) 24 refs.; 4 figs
Progress in post-quantum mechanics
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.
Chaos. Possible underpinnings for quantum mechanics?
International Nuclear Information System (INIS)
McHarris, Wm.C.
2004-01-01
Alternative, parallel explanations for a number of counter-intuitive concepts connected with the foundations of quantum mechanics can be constructed in terms of nonlinear dynamics. These include ideas as diverse as the statistical exponential decay law and spontaneous symmetry breaking to decoherence itself and the inference from violations of Bell's inequality that local reality is ruled out in hidden variable extensions of quantum mechanics. Such alternative explanations must not be taken as demonstrations of nonlinear underpinnings for quantum mechanics, but they do raise the possibility of their existence. In this article I delve a bit into ideas connected with the exponential decay law and with Bell's inequality as demonstrations. Then an investigation of the Klein-Gordon equation shows that it should not come as a complete surprise that quantum mechanics just might contain fundamental nonlinearities. (author)
Supersymmetric quantum mechanics and new potentials
International Nuclear Information System (INIS)
Drigo Filho, E.
1988-01-01
Using the supersymmetric quantum mechanics the following potential are generalized. The particle in the box, Poeschl-Teller and Rosen-Morse. The new potentials are evaluated and their eigenfunctions and spectra are indicated. (author) [pt
Logical and mathematical structures of quantum mechanics
International Nuclear Information System (INIS)
Beltrametti, E.G.; Cassinelli, G.
1976-01-01
The logic associated with a physical system is first analysed, and the general properties of observable and states are discussed. The logic of the Hilbert-space formulation of quantum mechanics and of pure, ideal measurements is described
Quantum mechanical streamlines. I - Square potential barrier
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.
A fundamental equation in quantum mechanics
International Nuclear Information System (INIS)
Mackinnon, L.
1981-01-01
It is pointed out that the nondispersive de Broglie wave packet has a zero d'Alembertian, suggesting the possible reality of de Broglie waves and also that the field wave equation may be fundamental to Quantum Mechanics. (author)
Advanced quantum mechanics materials and photons
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�...
Science Academies' Refresher Course on Quantum Mechanics
Indian Academy of Sciences (India)
IAS Admin
research scholars will be held at the Post-Graduate ... The Course is primarily aimed at teachers involved in teaching quantum mechanics at ... Module 2: Scattering, time-independent perturbations, WKB, variational method;. Module 3: Symmetries ...
International Nuclear Information System (INIS)
Thompson, K.; Martinez, T.J.
1999-01-01
We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics
Approach to measurement to quantum mechanics
International Nuclear Information System (INIS)
Sudarshan, E.C.G.; Sherry, T.N.; Gautam, S.R.
1977-10-01
An unconventional approach to the measurement problem in quantum mechanics is considered, the apparatus is treated as a classical system, belonging to the macro-world. In order to have a measurement the apparatus must interact with the quantum system. As a first step, the classical apparatus is embedded into a larger quantum mechanical structure, making use of superselection rules. Projection back to the classical system is possible. The apparatus and system are now coupled such that the apparatus remains classical (principle of integrity), and unambiguous information of the values of a quantum observable are transferred to the variables of the apparatus. Finally, projection back to the classical formulation is accomplished. Further measurement of the classical apparatus can be done, causing no problems of principle. Thus interactions causing pointers to move (which are not treat) can be added. The restrictions placed by the principle of integrity on the form of the interaction between classical and quantum systems are examined
Experimental status of quaternionic quantum mechanics
International Nuclear Information System (INIS)
Brumby, S.P.; Joshi, G.C.
1995-01-01
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
A mathematical companion to quantum mechanics
Sternberg, Shlomo
2019-01-01
This original 2018 work, based on the author's many years of teaching at Harvard University, examines mathematical methods of value and importance to advanced undergraduates and graduate students studying quantum mechanics. Topics include the Fourier transform, the spectral theorem for bounded self-joint operators, unbounded operators and semigroups, Weyl's theorem, the Rayleigh-Ritz method, one dimensional quantum mechanics, Ruelle's theorem, scattering theory, and many other subjects.
Uncertainty and complementarity in axiomatic quantum mechanics
International Nuclear Information System (INIS)
Lahti, P.J.
1980-01-01
An investigation of the uncertainty principle and the complementarity principle is carried through. The physical content of these principles and their representation in the conventional Hilbert space formulation of quantum mechanics forms a natural starting point. Thereafter is presented more general axiomatic framework for quantum mechanics, namely, a probability function formulation of the theory. Two extra axioms are stated, reflecting the ideas of the uncertainty principle and the complementarity principle, respectively. The quantal features of these axioms are explicated. (author)
On quantum mechanical decay processes
Energy Technology Data Exchange (ETDEWEB)
Grummt, Robert
2013-12-18
This thesis is concerned with quantum mechanical decay processes and their mathematical description. It consists out of three parts: In the first part we look at Laser induced ionization, whose mathematical description is often based on the so-called dipole approximation. Employing it essentially means to replace the Laser's vector potential A(r,t) in the Hamiltonian by A(0,t). Heuristically this is justified under usual experimental conditions, because the Laser varies only slowly in r on atomic length scales. We make this heuristics rigorous by proving the dipole approximation in the limit in which the Laser's length scale becomes infinite compared to the atomic length scale. Our results apply to N-body Hamiltonians. In the second part we look at alpha decay as described by Skibsted (Comm. Math. Phys. 104, 1986) and show that Skibsted's model satisfies an energy-time uncertainty relation. Since there is no self-adjoint time operator, the uncertainty relation for energy and time can not be proven in the same way as the uncertainty relation for position and momentum. To define the time variance without a self-adjoint time operator, we will use the arrival time distribution obtained from the quantum current. Our proof of the energy-time uncertainty relation is then based on the quantitative scattering estimates that will be derived in the third part of the thesis and on a result from Skibsted. In addition to that, we will show that this uncertainty relation is different from the well known linewidth-lifetime relation. The third part is about quantitative scattering estimates, which are of interest in their own right. For rotationally symmetric potentials having support in [0,R{sub V}] we will show that for R≥R{sub V}, the time evolved wave function e{sup -iHt}ψ satisfies parallel 1{sub R}e{sup -iHt}ψ parallel {sup 2}{sub 2}≤c{sub 1}t{sup -1}+c{sub 2}t{sup -2}+c{sub 3}t{sup -3}+c{sub 4}t{sup -4} with explicit quantitative bounds on the constants
Extracontextuality and extravalence in quantum mechanics.
Auffèves, Alexia; Grangier, Philippe
2018-07-13
We develop the point of view where quantum mechanics results from the interplay between the quantized number of 'modalities' accessible to a quantum system, and the continuum of 'contexts' that are required to define these modalities. We point out the specific roles of 'extracontextuality' and 'extravalence' of modalities, and relate them to the Kochen-Specker and Gleason theorems.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).
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.)
Quantum mechanics of charged particle beam optics
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.
Energy Technology Data Exchange (ETDEWEB)
Gharabaghi, Masumeh [Faculty of Chemical and Petroleum Sciences, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of); Shahbazian, Shant, E-mail: chemist_shant@yahoo.com [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of)
2016-12-09
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born–Oppenheimer Nuclear–electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree–Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally. - Highlights: • The Hartree product wavefunction is used for the quantum nuclei of a molecule. • With this wavefunction quantum nuclei may be conceived as quantum oscillators. • Using variational integral, non-Coulomb effective electronic Hamiltonian was derived. • A set of modified Hartree–Fock equations were derived from this Hamiltonian. • The derived equations are equivalent to the multi-component Hartree–Fock equations.
Kim, Ilki; von Spakovsky, Michael R.
2017-08-01
Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a generalization of the SEAQT framework valid for all such systems is provided, leading to the development of an ab initio physically relevant expression for the intrarelaxation time, an important element of this framework and one that had as of yet not been uniquely determined as an integral part of the theory. The resulting expression for the relaxation time is valid as well for time-independent Hamiltonians as a special case and makes the description provided by the SEAQT framework more robust at the fundamental level. In addition, the SEAQT framework is used to help resolve a fundamental issue of thermodynamics in the quantum domain, namely, that concerning the unique definition of process-dependent work and heat functions. The developments presented lead to the conclusion that this framework is not just an alternative approach to thermodynamics in the quantum domain but instead one that uniquely sheds new light on various fundamental but as of yet not completely resolved questions of thermodynamics.
Nonlocality and localizability in quantum mechanics
International Nuclear Information System (INIS)
Matsuno, K.
1989-01-01
Nonlocality of simultaneous spatial correlation of a quantum phenomenon as demonstrated in various versions of Einstein-Podolsky-Rosen type experiment reduces to nonlocality of the measurement apparatus in the sense that the eigen-wavefunctions for the apparatus are completely specified in a manner of being independent of whatever object it may measure. Nonlocality of the measurement apparatus however serves as no more than a good approximation to reality at best. The theoretical imposition of nonlocality of the measurement apparatus as an approximation is compatible with the actual locality of quantum mechanics that dispenses with an agent claiming globally simultaneous specifiability of boundary conditions, though the genuine locality of quantum mechanics has to be examined without employing the nonlocality of the measurement apparatus. The actual locality of quantum mechanics is intrinsically irreversible in its development
Bell trajectories for revealing quantum control mechanisms
International Nuclear Information System (INIS)
Dennis, Eric; Rabitz, Herschel
2003-01-01
The dynamics induced while controlling quantum systems by optimally shaped laser pulses have often been difficult to understand in detail. A method is presented for quantifying the importance of specific sequences of quantum transitions involved in the control process. The method is based on a ''beable'' formulation of quantum mechanics due to John Bell that rigorously maps the quantum evolution onto an ensemble of stochastic trajectories over a classical state space. Detailed mechanism identification is illustrated with a model seven-level system. A general procedure is presented to extract mechanism information directly from closed-loop control experiments. Application to simulated experimental data for the model system proves robust with up to 25% noise
Moessbauer neutrinos in quantum mechanics and quantum field theory
International Nuclear Information System (INIS)
Kopp, Joachim
2009-01-01
We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Moessbauer neutrino oscillations. First, we compute the combined rate Γ of Moessbauer 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 Γ is identical to the one obtained previously [1] for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Moessbauer 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 detection cross section, including localization and Lamb-Moessbauer terms, cannot be predicted in quantum mechanics and have to be put in by hand.
Applications of quantum mechanical techniques to areas outside of quantum mechanics
Khrennikov, Andrei
2018-01-01
This book deals with applications of quantum mechanical techniques to areas outside of quantum mechanics, so-called quantum-like modeling. Research in this area has grown over the last 15 years. But even already more than 50 years ago, the interaction between Physics Nobelist Pauli and the psychologist Carl Jung in the 1950's on seeking to find analogous uses of the complementarity principle from quantum mechanics in psychology needs noting. This book does NOT want to advance that society is quantum mechanical! The macroscopic world is manifestly not quantum mechanical. But this rules not out that one can use concepts and the mathematical apparatus from quantum physics in a macroscopic environment. A mainstay ingredient of quantum mechanics, is 'quantum probability' and this tool has been proven to be useful in the mathematical modelling of decision making. In the most basic experiment of quantum physics, the double slit experiment, it is known (from the works of A. Khrennikov) that the law of total probabi...
Quantum mechanics and the science of measurements
International Nuclear Information System (INIS)
Ramsey, N.F.
1992-01-01
The accuracies of measurements of almost all fundamental physical constants have increased by factors of about 10,000 during the past 60 years. Although some of the improvements are due to greater care, most are due to new techniques based on quantum mechanics. In popular accounts of quantum mechanics, such great emphases is placed on the Heisenberg Uncertainty Principle that it often appears that the primary effect of quantum mechanics should be to diminish measurement accuracy whereas in most cases it is the validity of quantum mechanics that makes possible the vastly improved measurement accuracies. Seven quantum features that have a profound influence on the science of measurements are: (1) Existence of discrete quantum states of energy W i . (2) Energy conservation in transitions between two states. (3) Electromagnetic radiation of frequency ν is quantized with energy hν per quantum. (4) The identity principle. (5) The Heisenberg Uncertainty Principle. (6) Addition of probability amplitudes (not probabilities) so P=vertical strokeψ 1 +ψ 2 vertical stroke 2 ≠vertical strokeψ 1 vertical stroke 2 +vertical strokeψ 2 vertical stroke 2 . (7) Wave and coherent phase phenomena. Of these seven quantum features, only the Heisenberg Uncertainty Principle limits the accuracy of measurements, and its affect is often negligibly small. The other six features make possible much more accurate measurements of quantum systems than with almost all classical systems and the identity principle provides meaning and significance to highly precise measurements with quantized systems. These effects are discussed and illustrated. (orig.)
Mind, matter, and quantum mechanics
International Nuclear Information System (INIS)
Stapp, H.P.
1982-01-01
A theory of psychophysical phenomena is proposed. It resolves simultaneously four basic problems of science, namely the problems of the connections between: (1) mind and matter, (2), quantum theory and reality, (3) relativity theory and ''becoming,'' and (4) relativity theory and Bell's theorem
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…
How to teach quantum mechanics
International Nuclear Information System (INIS)
Passon, Oliver
2004-01-01
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
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.
Quantum mechanical force fields for condensed phase molecular simulations
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.
Quantum mechanics and dynamics in phase space
International Nuclear Information System (INIS)
Zlatev, I.S.
1979-01-01
Attention is paid to formal similarity of quantum mechanics and classical statistical physics. It is supposed that quantum mechanics can be reformulated by means of the quasiprobabilistic distributions (QPD). The procedure of finding a possible dynamics of representative points in a phase space is described. This procedure would lead to an equation of the Liouville type for the given QPD. It is shown that there is always a dynamics for which the phase volume is preserved and there is another dynamics for which the equations of motion are ''canonical''. It follows from the paper that in terms of the QPD the quantum mechanics is analogous to the classical statistical mechanics and it can be interpreted as statistics of phase points, their motion obeying the canonical equations. The difference consists in the fact that in the classical statistical physics constructed is statistics of points in a phase space which depict real, existing, observable states of the system under consideration. In the quantum mechanics constructed is statistics of points in a phase space which correspond to the ''substrate'' of quantum-mechanical objects which have no any physical sense and cannot be observed separately
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.
Zeno dynamics in quantum statistical mechanics
International Nuclear Information System (INIS)
Schmidt, Andreas U
2003-01-01
We study the quantum Zeno effect in quantum statistical mechanics within the operator algebraic framework. We formulate a condition for the appearance of the effect in W*-dynamical systems, in terms of the short-time behaviour of the dynamics. Examples of quantum spin systems show that this condition can be effectively applied to quantum statistical mechanical models. Furthermore, we derive an explicit form of the Zeno generator, and use it to construct Gibbs equilibrium states for the Zeno dynamics. As a concrete example, we consider the X-Y model, for which we show that a frequent measurement at a microscopic level, e.g. a single lattice site, can produce a macroscopic effect in changing the global equilibrium
Measurements and mathematical formalism of quantum mechanics
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.
Optimal guidance law in quantum mechanics
International Nuclear Information System (INIS)
Yang, Ciann-Dong; Cheng, Lieh-Lieh
2013-01-01
Following de Broglie’s idea of a pilot wave, this paper treats quantum mechanics as a problem of stochastic optimal guidance law design. The guidance scenario considered in the quantum world is that an electron is the flight vehicle to be guided and its accompanying pilot wave is the guidance law to be designed so as to guide the electron to a random target driven by the Wiener process, while minimizing a cost-to-go function. After solving the stochastic optimal guidance problem by differential dynamic programming, we point out that the optimal pilot wave guiding the particle’s motion is just the wavefunction Ψ(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex state–space dynamics for Ψ(t,x), from which quantum operators emerge naturally. Quantum trajectories under the action of the optimal guidance law are solved and their statistical distribution is shown to coincide with the prediction of the probability density function Ψ ∗ Ψ. -- Highlights: •Treating quantum mechanics as a pursuit-evasion game. •Reveal an interesting analogy between guided flight motion and guided quantum motion. •Solve optimal quantum guidance problem by dynamic programming. •Gives a formal proof of de Broglie–Bohm’s idea of a pilot wave. •The optimal pilot wave is shown to be a wavefunction solved from Schrödinger equation
Optimal guidance law in quantum mechanics
Energy Technology Data Exchange (ETDEWEB)
Yang, Ciann-Dong, E-mail: cdyang@mail.ncku.edu.tw; Cheng, Lieh-Lieh, E-mail: leo8101@hotmail.com
2013-11-15
Following de Broglie’s idea of a pilot wave, this paper treats quantum mechanics as a problem of stochastic optimal guidance law design. The guidance scenario considered in the quantum world is that an electron is the flight vehicle to be guided and its accompanying pilot wave is the guidance law to be designed so as to guide the electron to a random target driven by the Wiener process, while minimizing a cost-to-go function. After solving the stochastic optimal guidance problem by differential dynamic programming, we point out that the optimal pilot wave guiding the particle’s motion is just the wavefunction Ψ(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex state–space dynamics for Ψ(t,x), from which quantum operators emerge naturally. Quantum trajectories under the action of the optimal guidance law are solved and their statistical distribution is shown to coincide with the prediction of the probability density function Ψ{sup ∗}Ψ. -- Highlights: •Treating quantum mechanics as a pursuit-evasion game. •Reveal an interesting analogy between guided flight motion and guided quantum motion. •Solve optimal quantum guidance problem by dynamic programming. •Gives a formal proof of de Broglie–Bohm’s idea of a pilot wave. •The optimal pilot wave is shown to be a wavefunction solved from Schrödinger equation.
Empirical logic and quantum mechanics
International Nuclear Information System (INIS)
Foulis, D.J.; Randall, C.H.
1976-01-01
This article discusses some of the basic notions of quantum physics within the more general framework of operational statistics and empirical logic (as developed in Foulis and Randall, 1972, and Randall and Foulis, 1973). Empirical logic is a formal mathematical system in which the notion of an operation is primitive and undefined; all other concepts are rigorously defined in terms of such operations (which are presumed to correspond to actual physical procedures). (Auth.)
Advanced quantum mechanics materials and photons
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...
Quantum mechanics: why complex Hilbert space?
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).
The conceptual foundations of quantum mechanics
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
Quantum mechanics as applied mathematical statistics
International Nuclear Information System (INIS)
Skala, L.; Cizek, J.; Kapsa, V.
2011-01-01
Basic mathematical apparatus of quantum mechanics like the wave function, probability density, probability density current, coordinate and momentum operators, corresponding commutation relation, Schroedinger equation, kinetic energy, uncertainty relations and continuity equation is discussed from the point of view of mathematical statistics. It is shown that the basic structure of quantum mechanics can be understood as generalization of classical mechanics in which the statistical character of results of measurement of the coordinate and momentum is taken into account and the most important general properties of statistical theories are correctly respected.
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...
360°-View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium
International Nuclear Information System (INIS)
Cheng, Hai-Ping
2016-01-01
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 360°-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 ''360°'' 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 360°-View sessions focused specifically on younger scientists. The 360°-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.
Geometry optimization of supersymmetrical molecules in quantum chemical ab-initio calculations
International Nuclear Information System (INIS)
Gruenbichler, H.
1985-01-01
One-dimensional geometry optimizations in ab-initio SCF-calculations are investigated. It is shown, that the well known standard algorithms are sometimes too expensive and can be replaced or accompanied by more recent algorithms. Two alternatives were realized in the molecule calculating program GAUSSIAN 80, basing on the Fibonacci algorithm and Kryachco potential adjustment. The algorithms were compared in terms of accuracy of results, CPU-time used and reliability of the method. The results are presented in various tables, showing the efficiency of the various methods. A survey of the usual model potentials is given and the compatibility with ab-initio data is evaluated. (Author, shortened and translated by A.N.)
Quantum mechanics and quantum information a guide through the quantum world
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.
Equivalence principle and quantum mechanics: quantum simulation with entangled photons.
Longhi, S
2018-01-15
Einstein's equivalence principle (EP) states the complete physical equivalence of a gravitational field and corresponding inertial field in an accelerated reference frame. However, to what extent the EP remains valid in non-relativistic quantum mechanics is a controversial issue. To avoid violation of the EP, Bargmann's superselection rule forbids a coherent superposition of states with different masses. Here we suggest a quantum simulation of non-relativistic Schrödinger particle dynamics in non-inertial reference frames, which is based on the propagation of polarization-entangled photon pairs in curved and birefringent optical waveguides and Hong-Ou-Mandel quantum interference measurement. The photonic simulator can emulate superposition of mass states, which would lead to violation of the EP.
Fermionic quantum mechanics and superfields
International Nuclear Information System (INIS)
Marnelius, R.
1990-01-01
The explicit forms of consistent eigenstate representations for finite dimensional fermionic quantum theories are considered in detail. In particular are the possible Grassmann characters of the eigenstates determined. A straightforward Schrodinger representation is shown to exist if they are even or odd. For an odd number of real eigenvalues, the eigenstates cannot be even or odd. Still a consistent Schrodinger picture is shown to exist provided the basic canonical operators are antilinearly represented. Since the wave functions within the Schrodinger picture are super-fields, the class of superfields which also are first quantized wave functions is determined
The cellular automaton interpretation of quantum mechanics
'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...
Quantum mechanics on the personal computer
International Nuclear Information System (INIS)
Brandt, S.; Dahmen, H.D.
1989-01-01
'Quantum Mechanics on the PC' presents the most up-to-date access to elementary quantum mechanics. Based on the interactive program Interquanta (included on a 5 1/4'' Floppy Disk, MS-DOS) and its extensive 3D colour graphic features, the book guides its readers through computer experiments on - free particles and wave packets - bound states in various potentials - coherent and squeezed states in time-dependent motion - scattering and resonances - analogies in optics - quantized angular momentum - distinguishable and indistinguishable particles - special functions of mathematical physics. The course with a wide variety of more than 250 detailed, class-tested problems provides students with a unique practical experience of complex probability amplitudes, eigenvalues, scattering cross sections and the like. Lecturers and teachers will find excellent, hands-on classroom demonstrations for their quantum mechanics course. (orig.)
Double stochastic matrices in quantum mechanics
International Nuclear Information System (INIS)
Louck, J.D.
1997-01-01
The general set of doubly stochastic matrices of order n corresponding to ordinary nonrelativistic quantum mechanical transition probability matrices is given. Lande's discussion of the nonquantal origin of such matrices is noted. Several concrete examples are presented for elementary and composite angular momentum systems with the focus on the unitary symmetry associated with such systems in the spirit of the recent work of Bohr and Ulfbeck. Birkhoff's theorem on doubly stochastic matrices of order n is reformulated in a geometrical language suitable for application to the subset of quantum mechanical doubly stochastic matrices. Specifically, it is shown that the set of points on the unit sphere in cartesian n'-space is subjective with the set of doubly stochastic matrices of order n. The question is raised, but not answered, as to what is the subset of points of this unit sphere that correspond to the quantum mechanical transition probability matrices, and what is the symmetry group of this subset of matrices
Introductory quantum mechanics for applied nanotechnology
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.
Quantum mechanics and the physical reality concept
International Nuclear Information System (INIS)
von Borzeszkowski, H.H.; Wahsner, R.
1988-01-01
The difference between the measurement bases of classical and quantum mechanics is often interpreted as a loss of reality arising in quantum mechanics. In this paper it is shown that this apparent loss occurs only if one believes that refined everyday experience determines the Euclidean space as the real space, instead of considering this space, both in classical and quantum mechanics, as a theoretical construction needed for measurement and representing one part of a dualistic space conception. From this point of view, Einstein's program of a unified field theory can be interpreted as the attempt to find a physical theory that is less dualistic. However, if one regards this dualism as resulting from the requirements of measurements, one can hope for a weakening of the dualism but not expect to remove it completely
A mathematical primer on quantum mechanics
Teta, Alessandro
2018-01-01
This book offers a rigorous yet elementary approach to quantum mechanics that will meet the needs of Master’s-level Mathematics students and is equally suitable for Physics students who are interested in gaining a deeper understanding of the mathematical structure of the theory. Throughout the coverage, which is limited to single-particle quantum mechanics, the focus is on formulating theory and developing applications in a mathematically precise manner. Following a review of selected key concepts in classical physics and the historical background, the basic elements of the theory of operators in Hilbert spaces are presented and used to formulate the rules of quantum mechanics. The discussion then turns to free particles, harmonic oscillators, delta potential, and hydrogen atoms, providing rigorous proofs of the corresponding dynamical properties. Starting from an analysis of these applications, readers are subsequently introduced to more advanced topics such as the classical limit, scattering theory, and s...
Ab initio study of structural and mechanical property of solid molecular hydrogens
Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng
2015-06-01
Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.
Random path formulation of nonrelativistic quantum mechanics
International Nuclear Information System (INIS)
Roncadelli, M.
1993-01-01
Quantum amplitudes satisfy (almost) the same calculus that probabilities obey in the theory of classical stochastic diffusion processes. As a consequence of this structural analogy, a new formulation of (nonrelativistic) quantum mechanics naturally arises as the quantum counterpart of the Langevin description of (classical) stochastic diffusion processes. Quantum fluctuations are simulated here by a Fresnel white noise (FWN), which is a (real) white noise with imaginary diffusion constant, whose functional (pseudo) measure yields the amplitude distribution for its configurations. Central to this approach is the idea that classical dynamical trajectories in configuration space are perturbed by the FWN. Hence, a single (arbitrary) classical dynamical path gets replaced by a family of quantum random paths (QRPs) - one for each FWN sample - all originating from the same space-time point (x', t'). The QRPs are the basic objects of the present formulation and are given by a Langevin equation with the FWN, whose drift is controlled by a (arbitrary) solution to the classical Hamilton-Jacobi equation. So, our approach is manifestly based on classical dynamics. Now, a transition amplitude is associated with each QRP: it gives the amplitude that a particle starting from (x', t') will reach (x'', t'') by travelling just along the considered QRP. The quantum mechanical propagator (x'', t'' modul x', t') then emerges as the FWN average of the transition amplitude along a QRP. Thus, quantum mechanics looks like classical mechanics as perturbed by the FWN. The general structure of this formulation is discussed in detail, along with some practical and conceptual implications. (author). 14 refs
Mind, matter and quantum mechanics. 3. ed.
International Nuclear Information System (INIS)
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 questions that mankind has contemplated: How does the world come to be just what it is and not something else? How should humans view themselves in a quantum universe? What will be the impact on society of the revised scientific image of the nature of man? The final part contains a mathematical appendix for the specialist and a glossary of important terms and ideas for the interested layman. This third edition has been significantly expanded with two new chapters covering the author's most recent work. (orig.)
Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L
2016-05-12
An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.
Aiba, Akira; Demir, Firuz; Kaneko, Satoshi; Fujii, Shintaro; Nishino, Tomoaki; Tsukagoshi, Kazuhito; Saffarzadeh, Alireza; Kirczenow, George; Kiguchi, Manabu
2017-08-11
The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum interference of electrons that pass through the junction multiple times after being scattered by the surrounding defects. Here we report successfully tuning this quantum interference and thus controlling the magnitude and sign of the thermoelectric voltage by applying a mechanical force that deforms the junction. The observed switching of the thermoelectric voltage is reversible and can be cycled many times. Our ab initio and semi-empirical calculations elucidate the detailed mechanism by which the quantum interference is tuned. We show that the applied strain alters the quantum phases of electrons passing through the narrowest part of the junction and hence modifies the electronic quantum interference in the device. Tuning the quantum interference causes the energies of electronic transport resonances to shift, which affects the thermoelectric voltage. These experimental and theoretical studies reveal that Au atomic junctions can be made to exhibit both positive and negative thermoelectric voltages on demand, and demonstrate the importance and tunability of the quantum interference effect in the atomic-scale metal nanostructures.
On uncertainty relations in quantum mechanics
International Nuclear Information System (INIS)
Ignatovich, V.K.
2004-01-01
Uncertainty relations (UR) are shown to have nothing specific for quantum mechanics (QM), being the general property valid for the arbitrary function. A wave function of a particle simultaneously having a precisely defined position and momentum in QM is demonstrated. Interference on two slits in a screen is shown to exist in classical mechanics. A nonlinear classical system of equations replacing the QM Schroedinger equation is suggested. This approach is shown to have nothing in common with the Bohm mechanics
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...
Quantum mechanics new approaches to selected topics
Lipkin, Harry Jeannot
1973-01-01
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
Can quantum mechanics be an emergent phenomenon?
Blasone, Massimo; Jizba, Petr; Scardigli, Fabio
2009-06-01
We raise the issue whether conventional quantum mechanics, which is not a hidden variable theory in the usual Jauch-Piron's sense, might nevertheless be a hidden variable theory in the sense recently conjectured by G. 't Hooft in his pre-quantization scheme. We find that quantum mechanics might indeed have a fully deterministic underpinning by showing that Born's rule naturally emerges (i.e., it is not postulated) when 't Hooft's Hamiltonian for be-ables is combined with Koopmann-von Neumann operatorial formulation of classical physics.
Can quantum mechanics be an emergent phenomenon?
Energy Technology Data Exchange (ETDEWEB)
Blasone, Massimo [INFN, Gruppo Collegato di Salerno, DMI, Universita di Salerno, Fisciano - 84084 (Italy); Jizba, Petr [ITP, Freie Universitaet Berlin, Arnimallee 14 D-14195 Berlin (Germany); Scardigli, Fabio, E-mail: blasone@sa.infn.i, E-mail: jizba@physik.fu-berlin.d, E-mail: fabio@phys.ntu.edu.t [Leung Center for Cosmology and Particle Astrophysics (LeCosPA), Department of Physics, National Taiwan University, Taipei 106, Taiwan (China)
2009-06-01
We raise the issue whether conventional quantum mechanics, which is not a hidden variable theory in the usual Jauch-Piron's sense, might nevertheless be a hidden variable theory in the sense recently conjectured by G. 't Hooft in his pre-quantization scheme. We find that quantum mechanics might indeed have a fully deterministic underpinning by showing that Born's rule naturally emerges (i.e., it is not postulated) when 't Hooft's Hamiltonian for be-ables is combined with Koopmann-von Neumann operatorial formulation of classical physics.
Can quantum mechanics be an emergent phenomenon?
International Nuclear Information System (INIS)
Blasone, Massimo; Jizba, Petr; Scardigli, Fabio
2009-01-01
We raise the issue whether conventional quantum mechanics, which is not a hidden variable theory in the usual Jauch-Piron's sense, might nevertheless be a hidden variable theory in the sense recently conjectured by G. 't Hooft in his pre-quantization scheme. We find that quantum mechanics might indeed have a fully deterministic underpinning by showing that Born's rule naturally emerges (i.e., it is not postulated) when 't Hooft's Hamiltonian for be-ables is combined with Koopmann-von Neumann operatorial formulation of classical physics.
''Topological'' (Chern-Simons) quantum mechanics
International Nuclear Information System (INIS)
Dunne, G.V.; Jackiw, R.; Trugenberger, C.A.
1990-01-01
We construct quantum-mechanical models that are analogs of three-dimensional, topologically massive as well as Chern-Simons gauge-field theories, and we study the phase-space reductive limiting procedure that takes the former to the latter. The zero-point spectra of operators behave discontinuously in the limit, as a consequence of a nonperturbative quantum-mechanical anomaly. The nature of the limit for wave functions depends on the representation, but is always such that normalization is preserved
Quantum mechanical facets of chemical bonds
International Nuclear Information System (INIS)
Daudel, R.
1976-01-01
To define the concept of bond is both a central problem of quantum chemistry and a difficult one. The concept of bond appeared little by little in the mind of chemists from empirical observations. From the wave-mechanical viewpoint it is not an observable. Therefore there is no precise operator associated with that concept. As a consequence there is not a unique approach to the idea of chemical bond. This is why it is preferred to present various quantum mechanical facets, e.g. the energetic facet, the density facet, the partitioning facet and the functional facet, of that important concept. (Auth.)
International Nuclear Information System (INIS)
Vona, Nicola
2014-01-01
Although time measurements are routinely performed in laboratories, their theoretical description is still an open problem. Similarly, also the validity and the status of the energy-time uncertainty relation is unsettled. In the first part of this work the necessity of positive operator valued measures (POVM) as descriptions of every quantum experiment is reviewed, as well as the suggestive role played by the probability current in time measurements. Furthermore, it is shown that no POVM exists, which approximately agrees with the probability current on a very natural set of wave functions; nevertheless, the choice of the set is crucial, and on more restrictive sets the probability current does provide a good arrival time prediction. Some ideas to experimentally detect quantum effects in time measurements are discussed. In the second part of the work the energy-time uncertainty relation is considered, in particular for a model of alpha decay for which the variance of the energy can be calculated explicitly, and the variance of time can be estimated. This estimate is tight for systems with long lifetimes, in which case the uncertainty relation is shown to be satisfied. Also the linewidth-lifetime relation is shown to hold, but contrary to the common expectation, it is found that the two relations behave independently, and therefore it is not possible to interpret one as a consequence of the other. To perform the mentioned analysis quantitative scattering estimates are necessary. To this end, bounds of the form parallel 1 R e -iHt ψ parallel (2)/(2)≤Ct -3 have been derived, where ψ denotes the initial state, H the Hamiltonian, R a positive constant, and C is explicitly known. As intermediate step, bounds on the derivatives of the S-matrix in the form parallel 1 K S (n) parallel ∞ ≤C n,K have been established, with n=1,2,3, and the constants C n,K explicitly known.
What is Quantum Mechanics? A Minimal Formulation
Friedberg, R.; Hohenberg, P. C.
2018-03-01
This paper presents a minimal formulation of nonrelativistic quantum mechanics, by which is meant a formulation which describes the theory in a succinct, self-contained, clear, unambiguous and of course correct manner. The bulk of the presentation is the so-called "microscopic theory", applicable to any closed system S of arbitrary size N, using concepts referring to S alone, without resort to external apparatus or external agents. An example of a similar minimal microscopic theory is the standard formulation of classical mechanics, which serves as the template for a minimal quantum theory. The only substantive assumption required is the replacement of the classical Euclidean phase space by Hilbert space in the quantum case, with the attendant all-important phenomenon of quantum incompatibility. Two fundamental theorems of Hilbert space, the Kochen-Specker-Bell theorem and Gleason's theorem, then lead inevitably to the well-known Born probability rule. For both classical and quantum mechanics, questions of physical implementation and experimental verification of the predictions of the theories are the domain of the macroscopic theory, which is argued to be a special case or application of the more general microscopic theory.
Gali, Adam; Thiering, Gergő
Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).
Quantum opto-mechanics with micromirrors : combining nano-mechanics with quantum optics
International Nuclear Information System (INIS)
Groeblacher, S.
2010-01-01
This work describes more than four years of research on the effects of the radiation-pressure force of light on macroscopic mechanical structures. The basic system studied here is a mechanical oscillator that is highly reflective and part of an optical resonator. It interacts with the optical cavity mode via the radiation-pressure force. Both the dynamics of the mechanical oscillation and the properties of the light field are modified through this interaction. In our experiments we use quantum optical tools (such as homodyning and down-conversion) with the goal of ultimately showing quantum behavior of the mechanical center of mass motion. In this thesis we present several experiments that pave the way towards this goal and when combined should allow the demonstration of the envisioned quantum phenomena, including entanglement, teleportation and Schroeodinger cat states. The study of quantum behavior of truly macroscopic systems is a long outstanding goal, which will help to answer some of the most fundamental questions in quantum physics today: Why is the world around us classical and not quantum? Is there a size- or mass-limit to systems for them to behave according to quantum mechanics? Is quantum theory complete or do we have to extend it to include mechanisms such as decoherence? Can we use the quantum nature of macroscopic objects to, for example, improve the measurement precision of classical apparatuses? The experiments discussed in this thesis include the very first passive radiation-pressure cooling of a mechanical oscillator in a cryogenic optical resonator, as well as the experimental demonstration of radiation-pressure cooling close to the mechanical quantum ground state. Cooling of the mechanical motion is an important pre-condition for observing quantum effects of the mechanical oscillator. In another experiment, we have demonstrated that we are able to enter the strong-coupling regime of the optomechanical system a regime where coherent energy
The pursuit of locality in quantum mechanics
Hodkin, Malcolm
The rampant success of quantum theory is the result of applications of the 'new' quantum mechanics of Schrodinger and Heisenberg (1926-7), the Feynman-Schwinger-Tomonaga Quantum Electro-dynamics (1946-51), the electro-weak theory of Salaam, Weinberg, and Glashow (1967-9), and Quantum Chromodynamics (1973-); in fact, this success of 'the' quantum theory has depended on a continuous stream of brilliant and quite disparate mathematical formulations. In this carefully concealed ferment there lie plenty of unresolved difficulties, simply because in churning out fabulously accurate calculational tools there has been no sensible explanation of all that is going on. It is even argued that such an understanding is nothing to do with physics. A long-standing and famous illustration of this is the paradoxical thought-experiment of Einstein, Podolsky and Rosen (1935). Fundamental to all quantum theories, and also their paradoxes, is the location of sub-microscopic objects; or, rather, that the specification of such a location is fraught with mathematical inconsistency. This project encompasses a detailed, critical survey of the tangled history of Position within quantum theories. The first step is to show that, contrary to appearances, canonical quantum mechanics has only a vague notion of locality. After analysing a number of previous attempts at a 'relativistic quantum mechanics', two lines of thought are considered in detail. The first is the work of Wan and students, which is shown to be no real improvement on the iisu.al 'nonrelativistic' theory. The second is based on an idea of Dirac's - using backwards-in-time light-cones as the hypersurface in space-time. There remain considerable difficulties in the way of producing a consistent scheme here. To keep things nicely stirred up, the author then proposes his own approach - an adaptation of Feynman's QED propagators. This new approach is distinguished from Feynman's since the propagator or Green's function is not obtained
Practical quantum mechanics modern tools and applications
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 ...
Quantum mechanics and hidden superconformal symmetry
Bonezzi, R.; Corradini, O.; Latini, E.; Waldron, A.
2017-12-01
Solvability of the ubiquitous quantum harmonic oscillator relies on a spectrum generating osp (1 |2 ) superconformal symmetry. We study the problem of constructing all quantum mechanical models with a hidden osp (1 |2 ) symmetry on a given space of states. This problem stems from interacting higher spin models coupled to gravity. In one dimension, we show that the solution to this problem is the Vasiliev-Plyushchay family of quantum mechanical models with hidden superconformal symmetry obtained by viewing the harmonic oscillator as a one dimensional Dirac system, so that Grassmann parity equals wave function parity. These models—both oscillator and particlelike—realize all possible unitary irreducible representations of osp (1 |2 ).
Quantum chemistry the development of ab initio methods in molecular electronic structure theory
Schaefer III, Henry F
2004-01-01
This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi
Emerging interpretations of quantum mechanics and recent progress in quantum measurement
International Nuclear Information System (INIS)
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). (paper)
Multiparticle quantum mechanics obeying fractional statistics
International Nuclear Information System (INIS)
Wu, Y.
1984-01-01
We obtain the rule governing many-body wave functions for particles obeying fractional statistics in two (space) dimensions. It generalizes and continuously interpolates the usual symmetrization and antisymmetrization. Quantum mechanics of more than two particles is discussed and some new features are found
Quantum mechanics - a key to understanding magnetism
International Nuclear Information System (INIS)
Van Vleck, J.H.
1978-01-01
A translation is presented of J.H. van Vleck's lecture read at the 1977 Nobel Prize avarding ceremony. The basic results obtained using quantum mechanics in solving the problems of magnetism and especially paramagnetism are chronologically arranged. (Z.J.)
Exceptional polynomials and SUSY quantum mechanics
Indian Academy of Sciences (India)
Abstract. 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 ...
Higher dimensional supersymmetric quantum mechanics and Dirac ...
Indian Academy of Sciences (India)
We exhibit the supersymmetric quantum mechanical structure of the full 3+1 dimensional Dirac equation considering `mass' as a function of coordinates. Its usefulness in solving potential problems is discussed with speciﬁc examples. We also discuss the `physical' signiﬁcance of the supersymmetric states in this formalism.
Science Academies' Refresher Course on Quantum Mechanics
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 21; Issue 7. Science Academies' Refresher Course on Quantum Mechanics. Information and Announcements Volume 21 Issue 7 July 2016 pp 669-670. Fulltext. Click here to view fulltext PDF. Permanent link:
A new exact quantum mechanical propagator
Wiegel, F.W.; van Andel, 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
Experiments in PT-symmetric quantum mechanics
Czech Academy of Sciences Publication Activity Database
Znojil, Miloslav
2004-01-01
Roč. 54, č. 1 (2004), s. 151-156 ISSN 0011-4626 R&D Projects: GA AV ČR IAA1048302 Institutional research plan: CEZ:AV0Z1048901 Keywords : quantum mechanics * relativistic kinematics * non-Hermitian observables Subject RIV: BE - Theoretical Physics Impact factor: 0.292, year: 2004
Functional integral in supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Ktitarev, D.V.
1990-01-01
The solution of the square root of the Schroedinger equation for the supersymmetric quantum mechanics is expressed in the form of series. The formula may be considered as a functional integral of the chronological exponent of the super-pseudodifferential operator symbol over the superspace. 10 refs
Improving the gaussian effective potential: quantum mechanics
International Nuclear Information System (INIS)
Eboli, O.J.P.; Thomaz, M.T.; Lemos, N.A.
1990-08-01
In order to gain intuition for variational problems in field theory, we analyze variationally the quantum-mechanical anharmonic oscillator [(V(x)sup(k) - sub(2) x sup(2) + sup(λ) - sub(4) λ sup(4)]. Special attention is paid to improvements to the Gaussian effective potential. (author)
On total noncommutativity in quantum mechanics
Lahti, Pekka J.; Ylinen, Kari
1987-11-01
It is shown within the Hilbert space formulation of quantum mechanics that the total noncommutativity of any two physical quantities is necessary for their satisfying the uncertainty relation or for their being complementary. The importance of these results is illustrated with the canonically conjugate position and momentum of a free particle and of a particle closed in a box.
Quantum mechanics is compatible with realism
International Nuclear Information System (INIS)
Burgos, M.E.
1987-01-01
A new paradox of quantum mechanics has recently been proposed by an author claiming that any attempt to inject realism in physical theory is bound to lead to inconsistencies. In this paper the author shows that the mentioned paradox is not such a one and that at present there are no reasons to reject realism
Ab initio quantum chemistry in parallel-portable tools and applications
International Nuclear Information System (INIS)
Harrison, R.J.; Shepard, R.; Kendall, R.A.
1991-01-01
In common with many of the computational sciences, ab initio chemistry faces computational constraints to which a partial solution is offered by the prospect of highly parallel computers. Ab initio codes are large and complex (O(10 5 ) lines of FORTRAN), representing a significant investment of communal effort. The often conflicting requirements of portability and efficiency have been successfully resolved on vector computers by reliance on matrix oriented kernels. This proves inadequate even upon closely-coupled shared-memory parallel machines. We examine the algorithms employed during a typical sequence of calculations. Then we investigate how efficient portable parallel implementations may be derived, including the complex multi-reference singles and doubles configuration interaction algorithm. A portable toolkit, modeled after the Intel iPSC and the ANL-ACRF PARMACS, is developed, using shared memory and TCP/IP sockets. The toolkit is used as an initial platform for programs portable between LANS, Crays and true distributed-memory MIMD machines. Timings are presented. 53 refs., 4 tabs
Can quantum mechanics fool the cosmic censor?
International Nuclear Information System (INIS)
Matsas, G. E. A.; Silva, A. R. R. da; Richartz, M.; Saa, A.; Vanzella, D. A. T.
2009-01-01
We revisit the mechanism for violating the weak cosmic-censorship conjecture (WCCC) by overspinning a nearly-extreme charged black hole. The mechanism consists of an incoming massless neutral scalar particle, with low energy and large angular momentum, tunneling into the hole. We investigate the effect of the large angular momentum of the incoming particle on the background geometry and address recent claims that such a backreaction would invalidate the mechanism. We show that the large angular momentum of the incident particle does not constitute an obvious impediment to the success of the overspinning quantum mechanism, although the induced backreaction turns out to be essential to restoring the validity of the WCCC in the classical regime. These results seem to endorse the view that the 'cosmic censor' may be oblivious to processes involving quantum effects.
Quantum mechanics as a natural generalization of classical statistical mechanics
International Nuclear Information System (INIS)
Xu Laizi; Qian Shangwu
1994-01-01
By comparison between equations of motion of geometrical optics (GO) and that of classical statistical mechanics (CSM), it is found that there should be an analogy between GO and CSM instead of GO and classical mechanics (CM). Furthermore, by comparison between the classical limit (CL) of quantum mechanics (QM) and CSM, the authors find that CL of QM is CSM not CM, hence they demonstrated that QM is a natural generalization of CSM instead of CM
Interactive Quantum Mechanics Quantum Experiments on the Computer
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...
Ab initio model of porous periclase
International Nuclear Information System (INIS)
Drummond, Neil D.; Swift, Damian C.; Ackland, Graeme J.
2004-01-01
A two-phase equilibrium equation of state (EOS) for periclase (MgO) was constructed using ab initio quantum mechanics, including a rigorous calculation of quasiharmonic phonon modes. Much of the shock wave data reported for periclase is on porous material. We compared the theoretical EOS with porous data using a simple 'snowplough' treatment and also a model using finite equilibration rates suitable for continuum mechanics simulations. (This model has been applied previously to various heterogeneous explosives as well as other porous materials.) The results were consistent and matched the data well at pressures above the regime affected by strength - and ramp-wave formation - during compaction. Ab initio predictions of the response of porous material have been cited recently as a novel and advanced capability; we feel that this is a fairly routine extension to established ab initio techniques
Quantum mechanical coherence, resonance, and mind
International Nuclear Information System (INIS)
Stapp, H.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
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.
Limits to the universality of quantum mechanics
International Nuclear Information System (INIS)
Josephson, B.D.
1988-01-01
Niels Bohr's arguments indicating the non-applicability of quantum methodology to the study of the ultimate details of life, given in his book Atomic Physics and Human Knowledge, conflict with the commonly held opposite view. The bases for the usual beliefs are examined and shown to have little validity; significant differences do exist between the living organism and the type of system studied successfully in the physics laboratory. Dealing with living organisms in quantum-mechanical terms with the same degree of rigor as is normal for non-living systems would seem not to be possible without considering also questions of the origins of life and of the universe
De Broglie's causal interpretations of quantum mechanics
International Nuclear Information System (INIS)
Ben-Dov, Y.
1989-01-01
In this article we trace the history of de Broglie's two causal interpretations of quantum mechanics, namely the double solution and the pilot wave theories, at the two periods in which he developed them: 1924-27 and 1952 onwards. Examining the reasons for which he always preferred the first theory to the second, reasons that are mainly concerned with the question of the physical nature of the quantum wave function, we try to show the continuity and the coherence of his underlying vision
International Nuclear Information System (INIS)
Remsungnen, T.
2002-11-01
Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)
Symmetry aspects in emergent quantum mechanics
Elze, Hans-Thomas
2009-06-01
We discuss an explicit realization of the dissipative dynamics anticipated in the proof of 't Hooft's existence theorem, which states that 'For any quantum system there exists at least one deterministic model that reproduces all its dynamics after prequantization'. - There is an energy-parity symmetry hidden in the Liouville equation, which mimics the Kaplan-Sundrum protective symmetry for the cosmological constant. This symmetry may be broken by the coarse-graining inherent in physics at scales much larger than the Planck length. We correspondingly modify classical ensemble theory by incorporating dissipative fluctuations (information loss) - which are caused by discrete spacetime continually 'measuring' matter. In this way, aspects of quantum mechanics, such as the von Neumann equation, including a Lindblad term, arise dynamically and expectations of observables agree with the Born rule. However, the resulting quantum coherence is accompanied by an intrinsic decoherence and continuous localization mechanism. Our proposal leads towards a theory that is linear and local at the quantum mechanical level, but the relation to the underlying classical degrees of freedom is nonlocal.
The emergent Copenhagen interpretation of quantum mechanics
Hollowood, Timothy J.
2014-05-01
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. This interpretation describes a world in which definite measurement results are obtained with probabilities that reproduce the Born rule. 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 probabilities for the ergodic subsets of states of disjoint macro-systems only arise as emergent quantities. Finally we give an account of the EPR-Bohm thought experiment and show that the interpretation implies the violation of the Bell inequality characteristic of quantum mechanics but in a way that is rather novel. The final conclusion is that the Copenhagen interpretation gives a completely satisfactory phenomenology of macro-systems interacting with micro-systems.
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.
Introductory quantum mechanics for semiconductor nanotechnology
International Nuclear Information System (INIS)
Kim, Dae Mann
2010-01-01
The result of the nano education project run by the Korean Nano Technology Initiative, this has been recommended for use as official textbook by the Korean Nanotechnology Research Society. The author is highly experienced in teaching both physics and engineering in academia and industry, and naturally adopts an interdisciplinary approach here. He is short on formulations but long on applications, allowing students to understand the essential workings of quantum mechanics without spending too much time covering the wide realms of physics. He takes care to provide sufficient technical background and motivation for students to pursue further studies of advanced quantum mechanics and stresses the importance of translating quantum insights into useful and tangible innovations and inventions. As such, this is the only work to cover semiconductor nanotechnology from the perspective of introductory quantum mechanics, with applications including mainstream semiconductor technologies as well as (nano)devices, ranging from photodetectors, laser diodes, and solar cells to transistors and Schottky contacts. Problems are also provided to test the reader's understanding and supplementary material available includes working presentation files, solutions and instructors manuals. (orig.)
The emergent Copenhagen interpretation of quantum mechanics
International Nuclear Information System (INIS)
Hollowood, Timothy J
2014-01-01
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. This interpretation describes a world in which definite measurement results are obtained with probabilities that reproduce the Born rule. 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 probabilities for the ergodic subsets of states of disjoint macro-systems only arise as emergent quantities. Finally we give an account of the EPR–Bohm thought experiment and show that the interpretation implies the violation of the Bell inequality characteristic of quantum mechanics but in a way that is rather novel. The final conclusion is that the Copenhagen interpretation gives a completely satisfactory phenomenology of macro-systems interacting with micro-systems. (paper)
On quantum gravity and the many-worlds interpretation of quantum mechanics
International Nuclear Information System (INIS)
Smolin, L.
1984-01-01
The paper examines the interpretation of quantum mechanics and the quantum theory of gravity. Foundational problems in quantum gravity; the many-worlds interpretation of quantum mechanics; the role of observation in the many-worlds and in the minimal relative state interpretations; and advantages of the many-worlds interpretation; are all discussed. (U.K.)
To a causal formulation of quantum mechanics
International Nuclear Information System (INIS)
Brody, T.A.; Cetto, A.M.; Pena, L. de la
1979-01-01
This paper consists of two parts. In the first one we analyze the elements that a theory of quantum mechanics (QM) must contain in order to provide a physical explanation of the most notable quantum features (random behaviour, wave-particle duality, discrete spectra). We conclude that the theory that possesses the qualitative elements required is stochastic electrodynamics (SED), according to which the quantum behavior of the electron arises from its interaction with the stochastic electromagnetic background fiel associated with the zero-point energy. In the second part we show that the postulates of SED are suitable for the construction of a theory of the motion of the electron from which QM may be derived as an approximate description; hence, the mathematical formalism of QM too is justified by SED. Thus, the present theory generalizes QM and moreover, provides an objective statistical interpretation of it. (author)
Spacetime coarse grainings in nonrelativistic quantum mechanics
International Nuclear Information System (INIS)
Hartle, J.B.
1991-01-01
Sum-over-histories generalizations of nonrelativistic quantum mechanics are explored in which probabilities are predicted, not just for alternatives defined on spacelike surfaces, but for alternatives defined by the behavior of spacetime histories with respect to spacetime regions. Closed, nonrelativistic systems are discussed whose histories are paths in a given configuration space. The action and the initial quantum state are assumed fixed and given. A formulation of quantum mechanics is used which assigns probabilities to members of sets of alternative coarse-grained histories of the system, that is, to the individual classes of a partition of its paths into exhaustive and exclusive classes. Probabilities are assigned to those sets which decohere, that is, whose probabilities are consistent with the sum rules of probability theory. Coarse graining by the behavior of paths with respect to regions of spacetime is described. For example, given a single region, the set of all paths may be partitioned into those which never pass through the region and those which pass through the region at least once. A sum-over-histories decoherence functional is defined for sets of alternative histories coarse-grained by spacetime regions. Techniques for the definition and effective computation of the relevant sums over histories by operator-product formulas are described and illustrated by examples. Methods based on Euclidean stochastic processes are also discussed and illustrated. Models of decoherence and measurement for spacetime coarse grainings are described. Issues of causality are investigated. Such spacetime generalizations of nonrelativistic quantum mechanics may be useful models for a generalized quantum mechanics of spacetime geometry
Theoretical physics 6 quantum mechanics : basics
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...
The Picture Book of Quantum Mechanics
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...
On phase-space representations of quantum mechanics using
Indian Academy of Sciences (India)
space representations of quantum mechanics using Glauber coherent states. DIÓGENES CAMPOS. Research Article Volume 87 Issue 2 August ... Keywords. Phase-space quantum mechanics, coherent states, Husimi function, Wigner function ...
An objective interpretation of Lagrangian quantum mechanics
International Nuclear Information System (INIS)
Roberts, K.V.
1978-01-01
Unlike classical mechanics, the Copenhagen interpretation of quantum mechanics does not provide an objective space-time picture of the actual history of a physical system. This paper suggests how the conceptual foundations of quantum mechanics can be reformulated, without changing the mathematical content of the theory or its detailed agreement with experiment and without introducing any hidden variables, in order to provide an objective, covariant, Lagrangian description of reality which is deterministic and time-symmetric on the microscopic scale. The basis of this description can be expressed either as an action functional or as a summation over Feynman diagrams or paths. The probability laws associated with the quantum-mechanical measurement process, and the asymmetry in time of the principles of macroscopic causality and of the laws of statistical mechanics, are interpreted as consequences of the particular boundary conditions that apply to the actual universe. The objective interpretation does not include the observer and the measurement process among the fundamental concepts of the theory, but it does not entail a revision of the ideas of determinism and of time, since in a Lagrangian theory both initial and final boundary conditions on the action functional are required. (author)
Wilson loops, instantons and quantum mechanics
International Nuclear Information System (INIS)
Schiereck, Marc
2014-05-01
In this thesis we examine two different problems. The first is the computation of vacuum expectation values of Wilson loop operators in ABJM theory, the other problem is finding the instanton series of the refined topological string on certain local Calabi-Yau geometries in the Nekrasov-Shatashvili limit. Based on the description of ABJM theory as a matrix model, it is possible to find a description of it in terms of an ideal Fermi gas with a non-trivial one-particle Hamiltonian. The vacuum-expectation-values of Wilson loop operators in ABJM theory correspond to averages of operators in the statistical-mechanical problem. Using the WKB expansion, it is possible to extract the full 1/N expansion of the vevs, up to exponentially small contributions, for arbitrary Chern-Simons coupling. We compute these vevs for the 1/6 and 1/2 BPS Wilson loops at any winding number. These can be written in terms of the Airy function. The expressions we found reproduce the low genus results previously obtained in the 't Hooft expansion. In another problem we use mirror symmetry, quantum geometry and modularity properties of elliptic curves to calculate the refined free energies, given in terms of an instanton sum, in the Nekrasov-Shatashvili limit on non-compact toric Calabi-Yau manifolds, based on del Pezzo surfaces. Quantum geometry here is to be understood as a quantum deformed version of rigid special geometry, which has its origin in the quantum mechanical behavior of branes in the topological string B-model. We argue that in the Seiberg-Witten picture only the Coulomb parameters lead to quantum corrections, while the mass parameters remain uncorrected. In certain cases we also compute the expansion of the free energies at the orbifold point and the conifold locus. We compute the quantum corrections order by order on ℎ by deriving second order differential operators, which act on the classical periods.
The birth and growth of quantum theory. From quantum hypothesis to quantum mechanics
International Nuclear Information System (INIS)
Peng Huanwu
2001-01-01
The short history covers the birth and early growth of quantum theory from 1900 to 1928, beginning with Planck's formula and the quantum hypothesis for the black-body radiation. After a description of the rise and decline of the old quantum theory in connection with its application in spectroscopy, two paths based on the rigorous formulation of the correspondence principle leading to matrix mechanics (1925) and Dirac's non-commuting q-numbers (1925) are explained. Another path based on the generalization of the wave-particle aspect of light quanta is then shown to lead to wave mechanics (1926). Among the works during the early growth of quantum mechanics in 1927-1928, representation theory, the uncertainty principle, two-electron problems, and Dirac's relativistic theory of electrons are discussed
Quantum mechanics. Introduction. 6. rev. and enl. ed.
International Nuclear Information System (INIS)
Greiner, W.
2005-01-01
The following topics are dealt with: Quantization of physical quantities, radiation laws, the wave aspect of matter, mathematical foundations of quantum mechanics, ther Schroedinger equation, the harmonic oscillator, the transition from classical to quantum mechanics, a charged particle in the electromagnetic field, the hydrogen atom, perturbation theory and approximation procedures, spin, a nonrelativistic wave equation with spin, systems of identical particles, the formal scheme of quantum mechanics, conceptions and philosophical problems of quantum mechanics. (HSI)
Positive Nonlinear Dynamical Group Uniting Quantum Mechanics and Thermodynamics
Beretta, Gian Paolo
2006-01-01
We discuss and motivate the form of the generator of a nonlinear quantum dynamical group 'designed' so as to accomplish a unification of quantum mechanics (QM) and thermodynamics. We call this nonrelativistic theory Quantum Thermodynamics (QT). Its conceptual foundations differ from those of (von Neumann) quantum statistical mechanics (QSM) and (Jaynes) quantum information theory (QIT), but for thermodynamic equilibrium (TE) states it reduces to the same mathematics, and for zero entropy stat...
Logical reformulation of quantum mechanics. I. Foundations
International Nuclear Information System (INIS)
Omnes, R.
1988-01-01
The basic rules of quantum mechanics are reformulated. They deal primarily with individual systems and do not assume that every ket may represent a physical state. The customary kinematic and dynamic rules then allow to construct consistent Boolean logics describing the history of a system, following essentially Griffiths' proposal. Logical implication is defined within these logics, the multiplicity of which reflects the complementary principle. Only one interpretive rule of quantum mechanics is necessary in such a framework. It states that these logics provide bona fide foundations for the description of a quantum system and for reasoning about it. One attempts to build up classical physics, including classical logic, on these quantum foundations. The resulting theory of measurement needs not to state a priori that the eigenvalues of an observable have to be the results of individual measurements nor to assume wave packet reduction. Both these properties can be obtained as consequences of the basic rules. One also needs not to postulate that every observable is measurable, even in principle. A proposition calculus is obtained, allowing in principle the replacement of the discussion of problems concerned with the practical interpretation of experiments by due calculations
Irreversible processes in quantum mechanical systems
International Nuclear Information System (INIS)
Talkner, P.
1979-01-01
Although the information provided by the evolution of the density matrix of a quantum system is equivalent with the knowledge of all observables at a given time, it turns out ot be insufficient to answer certain questions in quantum optics or linear response theory where the commutator of certain observables at different space-time points is needed. In this doctoral thesis we prove the existence of density matrices for common probabilities at multiple times and discuss their properties and their characterization independent of a special representation. We start with a compilation of definitions and properties of classical common probabilities and correlation functions. In the second chapter we give the definition of a quantum mechanical Markov process and derive the properties of propagators, generators and conditional probabilities as well as their mutual relations. The third chapter is devoted to a treatment of quantum mechanical systems in thermal equilibrium for which the principle of detailed balance holds as a consequence of microreversibility. We work out the symmetry properties of the two-sided correlation functions which turn out to be analogous to those in classical processes. In the final chapter we use the Gaussian behavior of the stationary correlation function of an oscillator and determine a class of Markov processes which are characterized by dissipative Lionville operators. We succeed in obtaining the canonical representation in a purely algebraic way by means of similarity transformations. Starting from this representation it is particularly easy to calculate the propagator and the correlation function. (HJ) 891 HJ/HJ 892 MKO
International Nuclear Information System (INIS)
Gambini, Rodolfo; Porto, Rafael A; Pullin, Jorge
2004-01-01
The use of a relational time in quantum mechanics is a framework in which one promotes to quantum operators all variables in a system, and later chooses one of the variables to operate like a 'clock'. Conditional probabilities are computed for variables of the system to take certain values when the 'clock' specifies a certain time. This framework is attractive in contexts where the assumption of usual quantum mechanics of the existence of an external, perfectly classical clock, appears unnatural, as in quantum cosmology. Until recently, there were problems with such constructions in ordinary quantum mechanics with additional difficulties in the context of constrained theories like general relativity. A scheme we recently introduced to consistently discretize general relativity removed such obstacles. Since the clock is now an object subject to quantum fluctuations, the resulting evolution in time is not exactly unitary and pure states decohere into mixed states. Here we work out in detail the type of decoherence generated, and we find it to be of Lindblad type. This is attractive since it implies that one can have loss of coherence without violating the conservation of energy. We apply the framework to a simple cosmological model to illustrate how a quantitative estimate of the effect could be computed. For most quantum systems it appears to be too small to be observed, although certain macroscopic quantum systems could in the future provide a testing ground for experimental observation
Quantum KAM technique and Yang endash Mills quantum mechanics
International Nuclear Information System (INIS)
Halperin, I.
1995-01-01
We study a quantum analogue of the iterative perturbation theory by Kolmogorov used in the proof of the Kolmogorov endash Arnold endash Moser (KAM) theorem. The method is based on sequent canonical transformations with a open-quote open-quote running close-quote close-quote coupling constant λ, λ 2 , λ 4 , etc. The proposed scheme, as its classical predecessor, is open-quote open-quote superconvergent close-quote close-quote in the sense that after the nth step, a theory is solved to the accuracy of order λ 2n-1 . It is shown that the Kolmogorov technique corresponds to an infinite resummation of the usual perturbative series. The corresponding expansion is convergent for the quantum anharmonic oscillator due to the fact that it turns out to be identical to the Pade series. The method is easily generalizable to many-dimensional cases. The Kolmogorov technique is further applied to a non-perturbative treatment of Yang endash Mills quantum mechanics. A controllable expansion for the wave function near the origin is constructed. For large fields, we build an asymptotic adiabatic expansion in inverse powers of the field. This asymptotic solution contains arbitrary constants which are not fixed by the boundary conditions at infinity. To find them, we approximately match the two expansions in an intermediate region. We also discuss some analogies between this problem and the method of QCD sum rules. Copyright copyright 1995 Academic Press, Inc
Toward a microrealistic version of quantum mechanics. II
International Nuclear Information System (INIS)
Maxwell, N.
1976-01-01
Possible objections to the propensity microrealistic version of quantum mechanics proposed previously are answered. This version of quantum mechanics is compared with the statistical, particle, microrealistic viewpoint, and a crucial experiment is proposed designed to distinguish between these two microrealistic versions of quantum mechanics
Introduction to quantum mechanics a time-dependent perspective
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.
Quantum selfish gene (biological evolution in terms of quantum mechanics)
Ozhigov, Yuri I.
2013-01-01
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 ...
New progress of fundamental aspects in quantum mechanics
International Nuclear Information System (INIS)
Sun Changpu
2001-01-01
The review recalls the conceptual origins of various interpretations of quantum mechanics. With the focus on quantum measurement problems, new developments of fundamental quantum theory are described in association with recent experiments such as the decoherence process in cavity quantum electrodynamics 'which-way' detection using the Bragg scattering of cold atoms, and quantum interference using the small quantum system of molecular C 60 . The fundamental problems include the quantum coherence of a macroscopic object, the von Neumann chain in quantum measurement, the Schroedinger cat paradox, et al. Many land math experiments have been accomplished with possible important applications in quantum information. The most recent research on the new quantum theory by G.'t Hooft is reviewed, as well as future prospects of quantum mechanics
Entanglement, information, and the interpretation of quantum mechanics
International Nuclear Information System (INIS)
Jaeger, Gregg
2009-01-01
This book explores the nature of quantum entanglement and quantum information and their role in the quantum world. Their relations to a number of key experiments and thought experiments in the history of quantum physics are considered, as is a range of interpretations of quantum mechanics that have been put forward as a means of understanding the fundamental nature of microphysics - the traditionally accepted domain of quantum mechanics - and in some cases, the universe as a whole. In this way, the book reveals the deep significance of entanglement and quantum information for our understanding of the physical world. (orig.)
Mathematical methods in quantum and statistical mechanics
International Nuclear Information System (INIS)
Fishman, L.
1977-01-01
The mathematical structure and closed-form solutions pertaining to several physical problems in quantum and statistical mechanics are examined in some detail. The J-matrix method, introduced previously for s-wave scattering and based upon well-established Hilbert Space theory and related generalized integral transformation techniques, is extended to treat the lth partial wave kinetic energy and Coulomb Hamiltonians within the context of square integrable (L 2 ), Laguerre (Slater), and oscillator (Gaussian) basis sets. The theory of relaxation in statistical mechanics within the context of the theory of linear integro-differential equations of the Master Equation type and their corresponding Markov processes is examined. Several topics of a mathematical nature concerning various computational aspects of the L 2 approach to quantum scattering theory are discussed
Quantum mechanical tunneling in chemical physics
Nakamura, Hiroki
2016-01-01
Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...
Schroedinger and the interpretation of quantum mechanics
International Nuclear Information System (INIS)
Rohrlich, F.
1987-01-01
On the occasion of the centennial of his birth, Schroedinger's life and views are sketched and his critique of the interpretation of quantum mechanics accepted at his time is examined. His own interpretation, which he had to abandon after a short time, provides a prime example of the way in which the tentative meaning of central theoretical terms in a new and revolutionary theory often fails. Schroedinger's strong philosophical convictions have played a key role in his refusal to break with many of the notions of classical physics. At the same time, they made him into a keen and incisive critic of the Copenhagen interpretation. His criticism is compared with present views on quantum mechanics
Projection quantum mechanics and neutrino mixing
Energy Technology Data Exchange (ETDEWEB)
Góźdź, A., E-mail: andrzej.gozdz@umcs.lublin.pl; Góźdź, M., E-mail: mgozdz@kft.umcs.lublin.pl [University of Maria Curie–Skłodowska, Faculty of Mathematics, Physics and Computer Science (Poland)
2017-03-15
The theory of neutrino oscillations rests on the assumption, that the interaction basis and the physical (mass) basis of neutrino states are different. Therefore neutrino is produced in a certain welldefined superposition of three mass eigenstates, which propagate separately and may be detected as a different superposition. This is called flavor oscillations. It is, however, not clear why neutrinos behave this way, i.e., what is the underlying mechanism which leads to the production of a superposition of physical states in a single reaction. In this paper we argue, that one of the reasons may be connected with the temporal structure of the process. In order to discuss the role of time in processes on the quantum level, we use a special formulation of the quantum mechanics, which is based on the projection time evolution. We arrive at the conclusion, that for short reaction times the formation of a superposition of states of similar masses is natural.
The geometric semantics of algebraic quantum mechanics.
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. © 2015 The Author(s) Published by the Royal Society. All rights reserved.
Quantum Mechanics - Fundamentals and Applications to Technology
Singh, Jasprit
1996-10-01
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 formulation has been derived in a given chapter, the connection to important technological problems is summarily described. The many helpful features include * Twenty-eight application-oriented sections that focus on lasers, transistors, magnetic memories, superconductors, nuclear magnetic resonance (NMR), and other important technology-driving materials and devices * One hundred solved examples, with an emphasis on numerical results and the connection between the physics and its applications * End-of-chapter problems that ground the student in both fundamental and applied concepts * Numerous figures and tables to clarify the various topics and provide a global view of the problems under discussion * Over two hundred illustrations to highlight problems and text A book for the information age, Quantum Mechanics: Fundamentals and Applications to Technology promises to become a standard in departments of electrical engineering, applied physics, and materials science, as well as physics. It is an excellent text for senior undergraduate and graduate students, and a helpful reference for practicing scientists, engineers, and chemists in the semiconductor and electronic industries.
More on homological supersymmetric quantum mechanics
Behtash, Alireza
2018-03-01
In this work, we first solve complex Morse flow equations for the simplest case of a bosonic harmonic oscillator to discuss localization in the context of Picard-Lefschetz theory. We briefly touch on the exact non-BPS solutions of the bosonized supersymmetric quantum mechanics on algebraic geometric grounds and report that their complex phases can be accessed through the cohomology of WKB 1-form of the underlying singular spectral curve subject to necessary cohomological corrections for nonzero genus. Motivated by Picard-Lefschetz theory, we write down a general formula for the index of N =4 quantum mechanics with background R -symmetry gauge fields. We conjecture that certain symmetries of the refined Witten index and singularities of the moduli space may be used to determine the correct intersection coefficients. A few examples, where this conjecture holds, are shown in both linear and closed quivers with rank-one quiver gauge groups. The R -anomaly removal along the "Morsified" relative homology cycles also called "Lefschetz thimbles" is shown to lead to the appearance of Stokes lines. We show that the Fayet-Iliopoulos parameters appear in the intersection coefficients for the relative homology of the quiver quantum mechanics resulting from dimensional reduction of 2 d N =(2 ,2 ) gauge theory on a circle and explicitly calculate integrals along the Lefschetz thimbles in N =4 C Pk -1 model. The Stokes jumping of coefficients and its relation to wall crossing phenomena is briefly discussed. We also find that the notion of "on-the-wall" index is related to the invariant Lefschetz thimbles under Stokes phenomena. An implication of the Lefschetz thimbles in constructing knots from quiver quantum mechanics is indicated.
On the Conformable Fractional Quantum Mechanics
Mozaffari, F. S.; Hassanabadi, H.; Sobhani, H.; Chung, W. S.
2018-05-01
In this paper, a conformable fractional quantum mechanic has been introduced using three postulates. Then in such a formalism, Schr¨odinger equation, probability density, probability flux and continuity equation have been derived. As an application of considered formalism, a fractional-radial harmonic oscillator has been considered. After obtaining its wave function and energy spectrum, effects of the conformable fractional parameter on some quantities have been investigated and plotted for different excited states.
Quantum mechanical theory behind "dark energy"?
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)
Planar Quantum Mechanics: an Intriguing Supersymmetric Example
Veneziano, Gabriele
2006-01-01
After setting up a Hamiltonian formulation of planar (matrix) quantum mechanics, we illustrate its effectiveness in a non-trivial supersymmetric example. The numerical and analytical study of two sectors of the model, as a function of 't Hooft's coupling $\\lambda$, reveals both a phase transition at $\\lambda=1$ (disappearence of the mass gap and discontinuous jump in Witten's index) and a new form of strong-weak duality for $\\lambda \\to 1/\\lambda$.
Honours level Quantum Mechanics on the Web
International Nuclear Information System (INIS)
McKellar, B.H.J.; Thomson, M.J.
1996-01-01
The authors report on a pilot project to employ the World Wide Web (WWW) as an integral part of teaching Quantum Mechanics at the fourth year honours level. Although the project is still very much under development, the authors discuss about what they have learnt about how the WWW can be used as a teaching resource and the difficulties encountered in doing so. 7 refs
Ab initio calculation of transport properties between PbSe quantum dots facets with iodide ligands
Wang, B.; Patterson, R.; Chen, W.; Zhang, Z.; Yang, J.; Huang, S.; Shrestha, S.; Conibeer, G.
2018-01-01
The transport properties between Lead Selenide (PbSe) quantum dots decorated with iodide ligands has been studied using density functional theory (DFT). Quantum conductance at each selected energy levels has been calculated along with total density of states and projected density of states. The DFT calculation is carried on using a grid-based planar augmented wave (GPAW) code incorporated with the linear combination of atomic orbital (LCAO) mode and Perdew Burke Ernzerhof (PBE) exchange-correlation functional. Three iodide ligand attached low index facets including (001), (011), (111) are investigated in this work. P-orbital of iodide ligand majorly contributes to density of state (DOS) at near top valence band resulting a significant quantum conductance, whereas DOS of Pb p-orbital shows minor influence. Various values of quantum conductance observed along different planes are possibly reasoned from a combined effect electrical field over topmost surface and total distance between adjacent facets. Ligands attached to (001) and (011) planes possess similar bond length whereas it is significantly shortened in (111) plane, whereas transport between (011) has an overall low value due to newly formed electric field. On the other hand, (111) plane with a net surface dipole perpendicular to surface layers leading to stronger electron coupling suggests an apparent increase of transport probability. Apart from previously mentioned, the maximum transport energy levels located several eVs (1 2 eVs) from the edge of valence band top.
The relative entropy in the quantum mechanics
International Nuclear Information System (INIS)
Lecomte Montes, A.
1983-06-01
Relative Entropy is a generalization of entropy which substitutes the Liouville measure from classical mechanics or the trace from quantum mechanics by an arbitrary state. There are many different defintions of it in quantum mechanics because the algebra of observables is not commutative. In this work, three known defintions of the quantum relative entropy are studied and compared but specifically their common properties are presented. The best known defintion was proposed many years ago by Umegaki and later on by Lindblad. This defintion can be realized through a functional calculus for quadratic forms introduced by Pusz and Woronowicz, for two arbitrary states on a Csup(*)-algebra. The two other definitions investigated are the Naudt's entropy and the inference function of Marchand and Wyss. The first one can be expressed through the functional calculus too, it has then almost the same properties as the Umegaki-Lindblad defintion. The inference function can be considered only as some kind of 1/2-relative entropy. The function is nevertheless very important because it can be expressed as the logarithm of the transition probability between the basis state and the actual state. A general theory which includes the three defintions is not found yet, but it is shown that the functional calculus provides a great family of relative entropies. This is important for a unified theory of all defintions and their properties. (Author)
Supersymmetric quantum mechanics under point singularities
International Nuclear Information System (INIS)
Uchino, Takashi; Tsutsui, Izumi
2003-01-01
We provide a systematic study on the possibility of supersymmetry (SUSY) for one-dimensional quantum mechanical systems consisting of a pair of lines R or intervals [-l, l] each having a point singularity. We consider the most general singularities and walls (boundaries) at x = ±l admitted quantum mechanically, using a U(2) family of parameters to specify one singularity and similarly a U(1) family of parameters to specify one wall. With these parameter freedoms, we find that for a certain subfamily the line systems acquire an N = 1 SUSY which can be enhanced to N = 4 if the parameters are further tuned, and that these SUSY are generically broken except for a special case. The interval systems, on the other hand, can accommodate N = 2 or N = 4 SUSY, broken or unbroken, and exhibit a rich variety of (degenerate) spectra. Our SUSY systems include the familiar SUSY systems with the Dirac δ(x)-potential, and hence are extensions of the known SUSY quantum mechanics to those with general point singularities and walls. The self-adjointness of the supercharge in relation to the self-adjointness of the Hamiltonian is also discussed
Quantum mechanical metastability: When and why?
International Nuclear Information System (INIS)
Boyanovsky, D.; Willey, R.; Holman, R.
1992-01-01
We study quantum mechanical metastability with an eye towards false vacuum decay. We point out some technical and conceptual problems with the familiar bounce treatment of this process. We illustrate with simple quantum mechanical examples that the bounce formalism fails to account for the correct boundary conditions. It is also shown, that the bounce approach overestimates the time scales for tunneling of localized packets in typical (slightly) biased double well potentials. We present a thorough WKB analysis with particular attention to semiclassical trajectories corresponding to complex saddle points. We point out that the boundary conditions determine the proper choice of saddle points and the bounce approach fails to account for semiclassical trajectories in many physically relevant cases. We recognize that these saddle points account for the matching conditions of the WKB wave functions beyond the barriers and restore unitarity and reality of eigenvalues for self-adjoint boundary conditions. We provide a novel approach to the semiclassical analysis of out of equilibrium decay in real time in quantum statistical mechanics. (orig.)
Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.
2018-04-01
The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.
Quantum mechanics in coherent algebras on phase space
International Nuclear Information System (INIS)
Lesche, B.; Seligman, T.H.
1986-01-01
Quantum mechanics is formulated on a quantum mechanical phase space. The algebra of observables and states is represented by an algebra of functions on phase space that fulfills a certain coherence condition, expressing the quantum mechanical superposition principle. The trace operation is an integration over phase space. In the case where the canonical variables independently run from -infinity to +infinity the formalism reduces to the representation of quantum mechanics by Wigner distributions. However, the notion of coherent algebras allows to apply the formalism to spaces for which the Wigner mapping is not known. Quantum mechanics of a particle in a plane in polar coordinates is discussed as an example. (author)
Quantum mechanical models for the Fermi shuttle
Sternberg, James; Ovchinnikov, S. Yu.; Macek, J. H.
2009-05-01
Although the Fermi shuttle was originally proposed as an explanation for highly energetic cosmic rays, it is also a mechanism for the production of high energy electrons in atomic collisions [1]. The Fermi shuttle is usually thought of as a classical effect and most models of this process rely on classical or semi-classical approximations. In this work we explore several quantum mechanical models for ion-atom collisions and examine the evidence for the Fermi shuttle in these models. [4pt] [1] B. Sulik, Cs. Koncz, K. Tok'esi, A. Orb'an, and D. Ber'enyi, Phys Rev. Lett. 88 073201 (2002)
Undergraduate quantum mechanics: lost opportunities for engaging motivated students?
Johansson, Anders
2018-03-01
Quantum mechanics is widely recognised as an important and difficult subject, and many studies have been published focusing on students’ conceptual difficulties. However, the sociocultural aspects of studying such an emblematic subject have not been researched to any large extent. This study explores students’ experiences of undergraduate quantum mechanics using qualitative analysis of semi-structured interview data. The results inform discussions about the teaching of quantum mechanics by adding a sociocultural dimension. Students pictured quantum mechanics as an intriguing subject that inspired them to study physics. The study environment they encountered when taking their first quantum mechanics course was however not always as inspiring as expected. Quantum mechanics instruction has commonly focused on the mathematical framework of quantum mechanics, and this kind of teaching was also what the interviewees had experienced. Two ways of handling the encounter with a traditional quantum mechanics course were identified in the interviews; either students accept the practice of studying quantum mechanics in a mathematical, exercise-centred way or they distance themselves from these practices and the subject. The students who responded by distancing themselves experienced a crisis and disappointment, where their experiences did not match the way they imagined themselves engaging with quantum mechanics. The implications of these findings are discussed in relation to efforts to reform the teaching of undergraduate quantum mechanics.
Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics
Buin, Andrei; Comin, Riccardo; Ip, Alexander H.; Sargent, Edward H.
2015-01-01
© 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention at both the experimental and theoretical levels. Much of this work has been dedicated to bulk material studies, yet recent experimental work has shown the formation of highly efficient quantum-confined nanocrystals with tunable band edges. Here we investigate perovskite quantum dots from theory, predicting an upper bound of the Bohr radius of 45 Å that agrees well with literature values. When the quantum dots are stoichiometric, they are trap-free and have nearly symmetric contributions to confinement from the valence and conduction bands. We further show that surface-associated conduction bandedge states in perovskite nanocrystals lie below the bulk states, which could explain the difference in Urbach tails between mesoporous and planar perovskite films. In addition to conventional molecular dynamics (MD), we implement an enhanced phase-space sampling algorithm, replica exchange molecular dynamics (REMD). We find that in simulation of methylammonium orientation and global minima, REMD outperforms conventional MD. To the best of our knowledge, this is the first REMD implementation for realistic-sized systems in the realm of DFT calculations.
Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics
Buin, Andrei
2015-06-18
© 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention at both the experimental and theoretical levels. Much of this work has been dedicated to bulk material studies, yet recent experimental work has shown the formation of highly efficient quantum-confined nanocrystals with tunable band edges. Here we investigate perovskite quantum dots from theory, predicting an upper bound of the Bohr radius of 45 Å that agrees well with literature values. When the quantum dots are stoichiometric, they are trap-free and have nearly symmetric contributions to confinement from the valence and conduction bands. We further show that surface-associated conduction bandedge states in perovskite nanocrystals lie below the bulk states, which could explain the difference in Urbach tails between mesoporous and planar perovskite films. In addition to conventional molecular dynamics (MD), we implement an enhanced phase-space sampling algorithm, replica exchange molecular dynamics (REMD). We find that in simulation of methylammonium orientation and global minima, REMD outperforms conventional MD. To the best of our knowledge, this is the first REMD implementation for realistic-sized systems in the realm of DFT calculations.
Uncertainty and Complementarity in Axiomatic Quantum Mechanics
Lahti, Pekka J.
1980-11-01
In this work an investigation of the uncertainty principle and the complementarity principle is carried through. A study of the physical content of these principles and their representation in the conventional Hilbert space formulation of quantum mechanics forms a natural starting point for this analysis. Thereafter is presented more general axiomatic framework for quantum mechanics, namely, a probability function formulation of the theory. In this general framework two extra axioms are stated, reflecting the ideas of the uncertainty principle and the complementarity principle, respectively. The quantal features of these axioms are explicated. The sufficiency of the state system guarantees that the observables satisfying the uncertainty principle are unbounded and noncompatible. The complementarity principle implies a non-Boolean proposition structure for the theory. Moreover, nonconstant complementary observables are always noncompatible. The uncertainty principle and the complementarity principle, as formulated in this work, are mutually independent. Some order is thus brought into the confused discussion about the interrelations of these two important principles. A comparison of the present formulations of the uncertainty principle and the complementarity principle with the Jauch formulation of the superposition principle is also given. The mutual independence of the three fundamental principles of the quantum theory is hereby revealed.
Symmetry and symmetry breaking in quantum mechanics
International Nuclear Information System (INIS)
Chomaz, Philippe
1998-01-01
In the world of infinitely small, the world of atoms, nuclei and particles, the quantum mechanics enforces its laws. The discovery of Quanta, this unbelievable castration of the Possible in grains of matter and radiation, in discrete energy levels compels us of thinking the Single to comprehend the Universal. Quantum Numbers, magic Numbers and Numbers sign the wave. The matter is vibration. To describe the music of the world one needs keys, measures, notes, rules and partition: one needs quantum mechanics. The particles reduce themselves not in material points as the scholars of the past centuries thought, but they must be conceived throughout the space, in the accomplishment of shapes of volumes. When Einstein asked himself whether God plays dice, there was no doubt among its contemporaries that if He exists He is a geometer. In a Nature reduced to Geometry, the symmetries assume their role in servicing the Harmony. The symmetries allow ordering the energy levels to make them understandable. They impose there geometrical rules to the matter waves, giving them properties which sometimes astonish us. Hidden symmetries, internal symmetries and newly conceived symmetries have to be adopted subsequently to the observation of some order in this world of Quanta. In turn, the symmetries provide new observables which open new spaces of observation
Neutron interferometric tests of quantum mechanics
International Nuclear Information System (INIS)
Rauch, H.
1986-01-01
Since the invention of perfect crystal neutron interferometry this technique has become an important tool in the realization of many textbook experiments in quantum mechanics. Widely separated coherent beams of thermal neutrons are produced and superposed by dynamical Bragg diffraction from a properly shaped perfect crystal. The observed interference patterns show the characteristic coherence properties of matter waves which are influenced by the individual particle and by the properties of the experimental device. The verification of the 4π-periodicity of spinor wavefunctions and the realization of the spin-superposition experiment on a macroscopic scale has become feasible by this technique. A new kind of a quantum beat effect with an energy sensitivity of 2.7 x 20 19 eV has been observed in a double coil resonance experiment. The influence of gravity and of the Earth's rotation on the wavefunction become visible at a level of an elementary particle with non-zero mass. All the results are in agreement with the formulation of quantum mechanics but, nevertheless, they stimulate discussion about its interpretation. The particle-wave dualism becomes obvious on a macroscopic scale and with a beam of massive particles. (author)
The interpretation crisis in quantum mechanics
International Nuclear Information System (INIS)
Karastoyanov, A.
1985-01-01
The rejection of the concept that there exists a real force field, leading to quantum effects and absolutization of the probabilistic interpretation of the wave function, creates a heavy ideological and gnoseological crisis in physics. Fundamental principles of classical physics, such as motion along a trajectory, conservation laws, single-valued causality, etc. have been subjected to a consecutive rejection. The attempt to avoid the crisis by further moving away from the logical apparatus of classical physics can have a fatal consequences. The author shows that there is a classical explanation of basic quantum mechanical laws (Planck law, Schroedinger equation) and quantum effects. Contradictions with the experiment and the logics in the mere probabilistic interpretation of the wave function are found. A conclusion is made that there is no reason to speak about any violation of classical causality and clearness in the microworld. A discussion is made on the uncertainty relations, the Bohr rules and the spectral line width, the possibility of proton decay with a violation of the charge- and the energy-conservation laws, the existence of particles with a spin smaller than a proton's one, the interaction laws as a geometrical effect, a new classical interaction mechanism. (author). 22 refs
Relativistic Brownian motion and the foundations of quantum mechanics
International Nuclear Information System (INIS)
Roy, S.
1979-01-01
Within the context of the generalized stochastic interpretation of quantum mechanics it is possible to deduce the quantum principles as well as to resolve the EPR paradox. Moreover, the postulates of the stochastic space-time as proposed by Frederick et al. can be deduced in a consistent way. A new possibility arises of rethinking of the existence of hidden variables in quantum mechanics
Is Quantum Mechanics a Complete Theory?: A Philosophical ...
African Journals Online (AJOL)
In 1935, Einstein, Podolsky, and Rosen published their thought experiment I a paper entitled, “Can Quantum – Mechanical Description of Physical Reality be considered complete?”. At that time, Bohr, Heisenberg, and the proponents of the Copenhagen interpretation of Quantum mechanics, were saying that Quantum ...
A consistent interpretation of quantum mechanics
International Nuclear Information System (INIS)
Omnes, Roland
1990-01-01
Some mostly recent theoretical and mathematical advances can be linked together to yield a new consistent interpretation of quantum mechanics. It relies upon a unique and universal interpretative rule of a logical character which is based upon Griffiths consistent history. Some new results in semi-classical physics allow classical physics to be derived from this rule, including its logical aspects, and to prove accordingly the existence of determinism within the quantum framework. Together with decoherence, this can be used to retrieve the existence of facts, despite the probabilistic character of the theory. Measurement theory can then be made entirely deductive. It is accordingly found that wave packet reduction is a logical property, whereas one can always choose to avoid using it. The practical consequences of this interpretation are most often in agreement with the Copenhagen formulation but they can be proved never to give rise to any logical inconsistency or paradox. (author)
Quantum mechanical treatment of large spin baths
Röhrig, Robin; Schering, Philipp; Gravert, Lars B.; Fauseweh, Benedikt; Uhrig, Götz S.
2018-04-01
The electronic spin in quantum dots can be described by central spin models (CSMs) with a very large number Neff≈104 to 106 of bath spins posing a tremendous challenge to theoretical simulations. Here, a fully quantum mechanical theory is developed for the limit Neff→∞ by means of iterated equations of motion (iEoM). We find that the CSM can be mapped to a four-dimensional impurity coupled to a noninteracting bosonic bath in this limit. Remarkably, even for infinite bath the CSM does not become completely classical. The data obtained by the proposed iEoM approach are tested successfully against data from other, established approaches. Thus the iEoM mapping extends the set of theoretical tools that can be used to understand the spin dynamics in large CSMs.
Quantum mechanical Hamiltonian models of discrete processes
International Nuclear Information System (INIS)
Benioff, P.
1981-01-01
Here the results of other work on quantum mechanical Hamiltonian models of Turing machines are extended to include any discrete process T on a countably infinite set A. The models are constructed here by use of scattering phase shifts from successive scatterers to turn on successive step interactions. Also a locality requirement is imposed. The construction is done by first associating with each process T a model quantum system M with associated Hilbert space H/sub M/ and step operator U/sub T/. Since U/sub T/ is not unitary in general, M, H/sub M/, and U/sub T/ are extended into a (continuous time) Hamiltonian model on a larger space which satisfies the locality requirement. The construction is compared with the minimal unitary dilation of U/sub T/. It is seen that the model constructed here is larger than the minimal one. However, the minimal one does not satisfy the locality requirement
Problems in quantum mechanics with solutions
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...
Investigations on quantum mechanics with minimal length
International Nuclear Information System (INIS)
Chargui, Yassine
2009-01-01
We consider a modified quantum mechanics where the coordinates and momenta are assumed to satisfy a non-standard commutation relation of the form( X i , P j ) = iℎ(δ ij (1+βP 2 )+β'P i P j ). Such an algebra results in a generalized uncertainty relation which leads to the existence of a minimal observable length. Moreover, it incorporates an UV/IR mixing and non commutative position space. We analyse the possible representations in terms of differential operators. The latter are used to study the low energy effects of the minimal length by considering different quantum systems : the harmonic oscillator, the Klein-Gordon oscillator, the spinless Salpeter Coulomb problem, and the Dirac equation with a linear confining potential. We also discuss whether such effects are observable in precision measurements on a relativistic electron trapped in strong magnetic field.
Macroscopic quantum mechanics: theory and experimental concepts of optomechanics
International Nuclear Information System (INIS)
Chen Yanbei
2013-01-01
Rapid experimental progress has recently allowed the use of light to prepare macroscopic mechanical objects into nearly pure quantum states. This research field of quantum optomechanics opens new doors towards testing quantum mechanics, and possibly other laws of physics, in new regimes. In the first part of this article, I will review a set of techniques of quantum measurement theory that are often used to analyse quantum optomechanical systems. Some of these techniques were originally designed to analyse how a classical driving force passes through a quantum system, and can eventually be detected with an optimal signal-to-noise ratio—while others focus more on the quantum-state evolution of a mechanical object under continuous monitoring. In the second part of this article, I will review a set of experimental concepts that will demonstrate quantum mechanical behaviour of macroscopic objects—quantum entanglement, quantum teleportation and the quantum Zeno effect. Taking the interplay between gravity and quantum mechanics as an example, I will review a set of speculations on how quantum mechanics can be modified for macroscopic objects, and how these speculations—and their generalizations—might be tested by optomechanics. (invited review)
PREFACE: Progress in supersymmetric quantum mechanics
Aref'eva, I.; Fernández, D. J.; Hussin, V.; Negro, J.; Nieto, L. M.; Samsonov, B. F.
2004-10-01
The theory of integrable systems is grounded in the very beginning of theoretical physics: Kepler's system is an integrable system. This field of dynamical systems, where one looks for exact solutions of the equations of motion, has attracted most of the great figures in mathematical physics: Euler, Lagrange, Jacobi, etc. Liouville was the first to formulate the precise mathematical conditions ensuring solvability `by quadrature' of the dynamical equations, and his theorem still lies at the heart of the recent developments. The modern era started about thirty years ago with the systematic formulation of soliton solutions to nonlinear wave equations. Since then, impressive developments arose both for the classical and the quantum theory. Subtle mathematical techniques were devised for the resolution of these theories, relying on algebra (group theory), analysis and algebraic geometry (Riemann theory of surfaces). We therefore clearly see that the theory of integrable systems lies ab initio at a crossing of physics and mathematics, and that the developments of these last thirty years have strengthened this dual character, which makes it into an archetypal domain of mathematical physics. As regards the classical theory, beyond the direct connections to the various domains of classical soliton physics (hydrodynamics, condensed matter physics, laser optics, particle physics, plasma, biology or information coding), one has witnessed in these recent years more unexpected (and for some of them not yet well understood) connections to a priori farther fields of theoretical physics: string theory (through matrix models), topological field theories (two dimensional Yang--Mills, three dimensional Chern--Simons--Witten), or supersymmetric field theories (for instance the correspondence discovered by Seiberg and Witten between classical integrable models and quantum potentials). Quantum integrable theories provide examples of exactly (non perturbatively) solvable physical models
International Nuclear Information System (INIS)
Mugur-Schaechter, M.
1993-01-01
In previous works we have established that the spacetime probabilistic organization of the quantum theory is determined by the spacetime characteristics of the operations by which the observer produces the objects to be studied (states of microsystems) and obtains qualifications of these. Guided by this first conclusion, we have then built a general syntax of relativized conceptualization where any description is explicity and systematically referred to the two basic epistemic operations by which the conceptor introduces the object to be qualified and then obtains qualifications of it. Inside this syntax there emerges a general typology of the relativized descriptions. Here we show that with respect to this typology the type of the predictive quantum mechanical descriptions acquires a precise definition. It appears that the quantum mechanical formalism has captured and has expressed directly in a mathematical language the most complex form in which can occur a first descriptional phase that lies universally at the bottom of any chain of conceptualization. The main features of the Hilbert-Dirac algorithms are decoded in terms of the general syntax of relativized conceptualiztion. This renders explicit the semantical contents of the quantum mechanical representations relating each one of these to its mathematical quantum mechanical expression. Basic insufficiencies are thus identified and, correlatively, false problems as well as answers to these, or guides towards the answers. Globally the results obtained provide a basis for the future attempts at a general mathematical representation of the processes of conceptualization
Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism
DEFF Research Database (Denmark)
Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik
2016-01-01
)-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......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...... 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...
A Concise Introduction to Quantum Mechanics
Swanson, Mark S.
2018-02-01
Assuming a background in basic classical physics, multivariable calculus, and differential equations, A Concise Introduction to Quantum Mechanics provides a self-contained presentation of the mathematics and physics of quantum mechanics. The relevant aspects of classical mechanics and electrodynamics are reviewed, and the basic concepts of wave-particle duality are developed as a logical outgrowth of experiments involving blackbody radiation, the photoelectric effect, and electron diffraction. The Copenhagen interpretation of the wave function and its relation to the particle probability density is presented in conjunction with Fourier analysis and its generalization to function spaces. These concepts are combined to analyze the system consisting of a particle confined to a box, developing the probabilistic interpretation of observations and their associated expectation values. The Schrödinger equation is then derived by using these results and demanding both Galilean invariance of the probability density and Newtonian energy-momentum relations. The general properties of the Schrödinger equation and its solutions are analyzed, and the theory of observables is developed along with the associated Heisenberg uncertainty principle. Basic applications of wave mechanics are made to free wave packet spreading, barrier penetration, the simple harmonic oscillator, the Hydrogen atom, and an electric charge in a uniform magnetic field. In addition, Dirac notation, elements of Hilbert space theory, operator techniques, and matrix algebra are presented and used to analyze coherent states, the linear potential, two state oscillations, and electron diffraction. Applications are made to photon and electron spin and the addition of angular momentum, and direct product multiparticle states are used to formulate both the Pauli exclusion principle and quantum decoherence. The book concludes with an introduction to the rotation group and the general properties of angular momentum.
Group Theoretical Approach for Controlled Quantum Mechanical Systems
National Research Council Canada - National Science Library
Tarn, Tzyh-Jong
2007-01-01
The aim of this research is the study of controllability of quantum mechanical systems and feedback control of de-coherence in order to gain an insight on the structure of control of quantum systems...
International Nuclear Information System (INIS)
Kucharczyk, M.; Olszewski, S.
1982-01-01
The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)
Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study
Energy Technology Data Exchange (ETDEWEB)
Hsiao, Ming-Kai; Chung, Yi-Hua; Hung, Yu-Ming; Chen, Hui-Lung, E-mail: chl3@faculty.pccu.edu.tw [Department of Chemistry and Institute of Applied Chemistry, Chinese Culture University, Taipei 111, Taiwan (China)
2014-05-28
The nitric oxide (NO) is a notorious compound for polluting environment. Recent year, removing nitric oxide from the atmosphere becomes a focus of the investigation. In our work, we study the iminovinylidene (HNCC) radical reacted with NO molecule. The mechanism and kinetic for reaction of the HNCC radical with the NO molecule is investigated via considering the possible channels of the N and O atoms of NO attacking the N and C atoms of the HNCC based on the high level ab initio molecular orbital calculations in conjunction with variational TST and RRKM calculations. The species involved have been optimized at the B3LYP/6-311++G(3df,2p) level and their single-point energies are refined by the CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) method. The calculated potential energy surfaces indicated that energetically the most favorable channel for the HNCC + NO reaction was predicted to be the formation of HNC+CNO (P8) product via the addition reaction of the C atom of HNCC radical and the N atom of NO with the head to head orientation. To rationalize the scenario of the calculated results, we also employ the Fukui functions and HSAB theory to seek for a possible explanation. In addition, the reaction rate constants were calculated using VariFlex code, and the results show that the total rate coefficient, k{sub total}, at Ar pressure 760 Torr can be represented with an equation: k{sub total} = 6.433 × 10{sup −11} T {sup 0.100} exp(0.275 kcal mol{sup −1}/RT) at T = 298–3000 K, in units of cm{sup 3} molecule{sup −1} s{sup −1}.
Advanced undergraduate quantum mechanics methods and applications
Deych, Lev I
2018-01-01
This introduction to quantum mechanics is intended for undergraduate students of physics, chemistry, and engineering with some previous exposure to quantum ideas. Following in Heisenberg’s and Dirac’s footsteps, this book is centered on the concept of the quantum state as an embodiment of all experimentally available information about a system, and its representation as a vector in an abstract Hilbert space. This conceptual framework and formalism are introduced immediately, and developed throughout the first four chapters, while the standard Schrödinger equation does not appear until Chapter 5. The book grew out of lecture notes developed by the author over fifteen years of teaching at the undergraduate level. In response to numerous requests by students, material is presented with an unprecedented level of detail in both derivation of technical results and discussion of their physical significance. The book is written for students to enjoy reading it, rather than to use only as a source of formulas a...
The metaphysics of quantum mechanics: Modal interpretations
Gluck, Stuart Murray
2004-11-01
This dissertation begins with the argument that a preferred way of doing metaphysics is through philosophy of physics. An understanding of quantum physics is vital to answering questions such as: What counts as an individual object in physical ontology? Is the universe fundamentally indeterministic? Are indiscernibles identical? This study explores how the various modal interpretations of quantum mechanics answer these sorts of questions; modal accounts are one of the two classes of interpretations along with so-called collapse accounts. This study suggests a new alternative within the class of modal views that yields a more plausible ontology, one in which the Principle of the Identity of Indisceribles is necessarily true. Next, it shows that modal interpretations can consistently deny that the universe must be fundamentally indeterministic so long as they accept certain other metaphysical commitments: either a perfect initial distribution of states in the universe or some form of primitive dispositional properties. Finally, the study sketches out a future research project for modal interpretations based on developing quantified quantum logic.
Quantum Mechanical Study of Atoms and Molecules
Sahni, R. C.
1961-01-01
This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular Quantum Mechanics are being tackled at New York University.
Quantum mechanics, stochasticity and space-time
International Nuclear Information System (INIS)
Ramanathan, R.
1986-04-01
An extended and more rigorous version of a recent proposal for an objective stochastic formulation of quantum mechanics along with its extension to the relativistic case without spin is presented. The relativistic Klein-Gordon equation is shown to be a particular form of the relativistic Kolmogorov-Fokker-Planck equation which is derived from a covariant formulation of the Chapman-Kolmogorov condition. Complexification of probability amplitudes is again achieved only through a conformal rotation of Minkowski space-time M 4 . (author)
Elements of non-relativistic quantum mechanics
Sobrino, Luis
1996-01-01
This book presents the basic structure of quantum mechanics, the elements needed to properly understand the subject and its applications. It is written at a level which is intermediate between the standard graduate textbooks, which it intends to supplement, and the more advanced mathematical writings in the subject. Particular attention is given to the concepts of kinematical and dynamical symmetries. The unifying thread that links the study of particles and systems of particles is the connection between Galilean invariance and the fundamental observables of a system. The mathematical appendic
Classical limit for quantum mechanical energy eigenfunctions
International Nuclear Information System (INIS)
Sen, D.; Sengupta, S.
2004-01-01
The classical limit problem is discussed for the quantum mechanical energy eigenfunctions using the Wentzel-Kramers-Brillouin approximation, free from the problem at the classical turning points. A proper perspective of the whole issue is sought to appreciate the significance of the discussion. It is observed that for bound states in arbitrary potential, appropriate limiting condition is definable in terms of a dimensionless classical limit parameter leading smoothly to all observable classical results. Most important results are the emergence of classical phase space, keeping the observable distribution functions non-zero only within the so-called classical region at the limit point and resolution of some well-known paradoxes. (author)
Quantum field theory and statistical mechanics
International Nuclear Information System (INIS)
Jegerlehner, F.
1975-01-01
At first a heuristic understanding is given how the relation between quantum field theory and statistical mechanics near phase transitions comes about. A long range scale invariant theory is constructed, critical indices are calculated and the relations among them are proved, field theoretical Kadanoff-scale transformations are formulated and scaling corrections calculated. A precise meaning to many of Kadanoffs considerations and a model matching Wegners phenomenological scheme is given. It is shown, that soft parametrization is most transparent for the discussion of scaling behaviour. (BJ) [de
Quantum mechanics with applications to quarkonium
International Nuclear Information System (INIS)
Quigg, C.; Rosner, J.L.
1979-02-01
Some methods of nonrelativistic quantum mechanics which are particularly useful for studying the variation of bound-state parameters with constituent mass and excitation energy are reviewed. These techniques rely upon elementary scaling arguments and on the semiclassical (WKB) approximation. They are of general interest, but are applied here to the study of bound systems of a heavy quark and antiquark. Properties of the interquark interaction are extracted from information about masses and leptonic widths of the Psi and T families. It is shown how general methods can be applied to the determination of the electric charge of quarks and to the prediction of properties of new families. 113 references
Twist deformations of the supersymmetric quantum mechanics
Energy Technology Data Exchange (ETDEWEB)
Castro, P.G.; Chakraborty, B.; Toppan, F., E-mail: pgcastro@cbpf.b, E-mail: biswajit@bose.res.i, E-mail: toppan@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Kuznetsova, Z., E-mail: zhanna.kuznetsova@ufabc.edu.b [Universidade Federal do ABC (UFABC), Santo Andre, SP (Brazil)
2009-07-01
The N-extended supersymmetric quantum mechanics is deformed via an abelian twist which preserves the super-Hopf algebra structure of its universal enveloping superalgebra. Two constructions are possible. For even N one can identify the 1D N-extended superalgebra with the fermionic Heisenberg algebra. Alternatively, supersymmetry generators can be realized as operators belonging to the Universal Enveloping Superalgebra of one bosonic and several fermionic oscillators. The deformed system is described in terms of twisted operators satisfying twist deformed (anti)commutators. The main differences between an abelian twist defined in terms of fermionic operators and an abelian twist defined in terms of bosonic operators are discussed. (author)
Quantum mechanics, group theory, and C60
International Nuclear Information System (INIS)
Rioux, F.
1994-01-01
The recent discovery of a new allotropic form of carbon and its production in macroscopic amounts has generated a tremendous amount of research activity in chemistry, physics, and material science. It has also provided educators with an exciting new vehicle for breathing fresh life into some old, well-established methods and principles. Recently, for example, Boo demonstrated the power of group theory in classifying existing and hypothetical fullerenes by their symmetries. In a similar spirit this note describes a model for the electronic structure of C 60 based on the most elementary principles of quantum mechanics and group theory
Noncommutative quantum mechanics and Bohm's ontological interpretation
International Nuclear Information System (INIS)
Barbosa, G.D.; Pinto-Neto, N.
2004-01-01
We carry out an investigation into the possibility of developing a Bohmian interpretation based on the continuous motion of point particles for noncommutative quantum mechanics. The conditions for such an interpretation to be consistent are determined, and the implications of its adoption for noncommutativity are discussed. A Bohmian analysis of the noncommutative harmonic oscillator is carried out in detail. By studying the particle motion in the oscillator orbits, we show that small-scale physics can have influence at large scales, something similar to the IR-UV mixing
Quantum Mechanics on the h-deformed Quantum Plane
Cho, Sunggoo
1998-01-01
We find the covariant deformed Heisenberg algebra and the Laplace-Beltrami operator on the extended $h$-deformed quantum plane and solve the Schr\\"odinger equations explicitly for some physical systems on the quantum plane. In the commutative limit the behaviour of a quantum particle on the quantum plane becomes that of the quantum particle on the Poincar\\'e half-plane, a surface of constant negative Gaussian curvature. We show the bound state energy spectra for particles under specific poten...
Speakable and unspeakable in quantum mechanics. 2. corr. ed.
International Nuclear Information System (INIS)
Bell, John S.
2015-01-01
The new, completely revised translation of the English original edition ''Speakable and Unspeakable in quantum mechanics'' contains both all published and unpublished articles of John Bell about the conceptional and philosophical problems of quantum mechanics as for instance ''About the Einstein-Podolsky-Rosen paradoxon'', ''Bertlmann's Socks and the ''Essence of Reality'', or ''Six Possible Worlds of Quantum Mechanics''. For our presnet understanding of quantum concepts and their limited applicability to classical conceptions of space, time, and locality his works have played an eminent role. After a short foreword of John Bell Alain Aspect explains the huge contribution, which John Bell has provided in Quantum philosophy.
Quantum Backaction Evading Measurement of Collective Mechanical Modes.
Ockeloen-Korppi, C F; Damskägg, E; Pirkkalainen, J-M; Clerk, A A; Woolley, M J; Sillanpää, M A
2016-09-30
The standard quantum limit constrains the precision of an oscillator position measurement. It arises from a balance between the imprecision and the quantum backaction of the measurement. However, a measurement of only a single quadrature of the oscillator can evade the backaction and be made with arbitrary precision. Here we demonstrate quantum backaction evading measurements of a collective quadrature of two mechanical oscillators, both coupled to a common microwave cavity. The work allows for quantum state tomography of two mechanical oscillators, and provides a foundation for macroscopic mechanical entanglement and force sensing beyond conventional quantum limits.
A probabilistic approach to quantum mechanics based on 'tomograms'
International Nuclear Information System (INIS)
Caponigro, M.; Mancini, S.; Man'ko, V.I.
2006-01-01
It is usually believed that a picture of Quantum Mechanics in terms of true probabilities cannot be given due to the uncertainty relations. Here we discuss a tomographic approach to quantum states that leads to a probability representation of quantum states. This can be regarded as a classical-like formulation of quantum mechanics which avoids the counterintuitive concepts of wave function and density operator. The relevant concepts of quantum mechanics are then reconsidered and the epistemological implications of such approach discussed. (Abstract Copyright [2006], Wiley Periodicals, Inc.)
An approximate approach to quantum mechanical study of biomacromolecules
Chen, Xihua
This thesis summarizes the author's major work in Prof. John Z.H. Zhang's Threoretical Chemistry research group. In Chapter 1, we present a general description of MFCC (molecular fractionation with conjugated caps) method that has been developed in this group to treat biomacromolecules in a divide-and-conquer fashion. Then we give in detail a computational study of MFCC application to peptide/protein that contains disulfide bonds. Continued on the basis of previous MFCC tests, this study provides another numerical support for the accuracy of the MFCC approach to full quantum mechanical calculation of protein/peptide-small molecule interaction. In Chapter 2, we further develop the MFCC scheme for quantum mechanical computation of DNA-ligand interaction energy. We study three oligonuclear acid interaction systems: dinucleotide dCG/water, trinucleotide dCGT/water and a Watson-Crick paired DNA segment dCGT/dGCA. The MFCC interaction energies are found to be in excellent agreement with the corresponding results obtained from the full system ab initio calculations. This study is an exemplification of the application of the general MFCC approach to biomacromolecules. In Chapter 3, firstly, a MFCC-downhill simplex method is proposed to study binding structures of ligands (atoms, ions, or small molecules) in large molecular complex systems. This method employs the MFCC approach to compute the interaction energy-structure relation of the system and implements the downhill simplex algorithm for structural optimization. Secondly, this method is numerically tested on a system of [KCp(18-crown-6)], as a simplest monatomic case study, to optimize the binding position of the potassium cation in a fixed coordination Cp and 18-crown-6 coordinating sphere. The result of the MFCC-downhill simplex optimization shows good agreement with both the crystal structure and with the full-system downhill simplex optimized structure. The effects of the initial structure of the simplex and of the
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
Energy Technology Data Exchange (ETDEWEB)
Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Nedjalkov, M. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Institute for Microelectronics, TU Wien, Gußhausstraße 27-29/E360, 1040 Wien (Austria); Dimov, I. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria)
2015-05-12
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H{sub 2} molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future.
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
International Nuclear Information System (INIS)
Sellier, J.M.; Nedjalkov, M.; Dimov, I.
2015-01-01
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H 2 molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future
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.
Classical and quantum Fisher information in the geometrical formulation of quantum mechanics
International Nuclear Information System (INIS)
Facchi, Paolo; Kulkarni, Ravi; Man'ko, V.I.; Marmo, Giuseppe; Sudarshan, E.C.G.; Ventriglia, Franco
2010-01-01
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.
Czech Academy of Sciences Publication Activity Database
Sandlöbes, S.; Pei, Z.; Friák, Martin; Zhu, L.-F.; Wang, F.; Zaefferer, S.; Raabe, D.; Neugebauer, J.
2014-01-01
Roč. 70, MAY (2014), s. 92-104 ISSN 1359-6454 Grant - others:GA MŠk(CZ) LM2010005 Institutional support: RVO:68081723 Keywords : Magnesium * Rare-earth elements * Ductility * Modeling * Ab initio Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.465, year: 2014
Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas
2018-01-12
Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.
Nonequilibrium quantum mechanics: A "hot quantum soup" of paramagnons
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.