Quantum mechanical calculations to chemical accuracy
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.
1991-01-01
The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.
Energy Technology Data Exchange (ETDEWEB)
Ratcliff, Laura E. [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemon IL USA; Mohr, Stephan [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Huhs, Georg [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Deutsch, Thierry [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France; Masella, Michel [Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, Gif-sur-Yvette Cedex France; Genovese, Luigi [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France
2016-11-07
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.
Calculating the C operator in PT-symmetric quantum mechanics
International Nuclear Information System (INIS)
Bender, C.M.
2004-01-01
It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT-symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition it is cumbersome to calculate C in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This new method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method can be used to calculate the C operator in quantum field theory. The C operator is a new time-independent observable in PT-symmetric quantum field theory. (author)
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.
Numerical calculations in elementary quantum mechanics using Feynman path integrals
International Nuclear Information System (INIS)
Scher, G.; Smith, M.; Baranger, M.
1980-01-01
We show that it is possible to do numerical calculations in elementary quantum mechanics using Feynman path integrals. Our method involves discretizing both time and space, and summing paths through matrix multiplication. We give numerical results for various one-dimensional potentials. The calculations of energy levels and wavefunctions take approximately 100 times longer than with standard methods, but there are other problems for which such an approach should be more efficient
Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium
International Nuclear Information System (INIS)
Yoshinari, Osamu
2013-01-01
Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated
On calculations of the ground state energy in quantum mechanics
International Nuclear Information System (INIS)
Efimov, G.V.
1991-02-01
In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs
Annular tautomerism: experimental observations and quantum mechanics calculations
Cruz-Cabeza, Aurora J.; Schreyer, Adrian; Pitt, William R.
2010-06-01
The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein—small molecule crystal structures.
Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules
National Research Council Canada - National Science Library
Roberts, John
2003-01-01
.... Recent theoretical work has used small quantum mechanical systems embedded in larger molecular mechanics structures to attempt to better understand SiC surfaces and bulk materials and their oxidation...
Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems
Directory of Open Access Journals (Sweden)
Beata Szefler
2014-09-01
Full Text Available In this review article, four ideas are discussed: (a aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b polybenzene networks, from construction to energetic and vibrational spectra computations; (c quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.
A perspective on quantum mechanics calculations in ADMET predictions.
Bowen, J Phillip; Güner, Osman F
2013-01-01
Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantum mechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantum mechanics or a combination of quantum mechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.
Kanematsu, Yusuke; Tachikawa, Masanori
2015-05-21
Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.
Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations
DEFF Research Database (Denmark)
Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.
2004-01-01
of the (gg, gt and tg) rotamers of methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside are (0.13, 0.00, 0.15) and (0.64, 0.00, 0.77) kcal/mol. respectively. The results of the quantum mechanical calculations are compared with the results of calculations using the 20 second...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error...
Quantum mechanical methods for calculation of force constants
International Nuclear Information System (INIS)
Mullally, D.J.
1985-01-01
The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented
Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics
Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...
Quantum mechanical cluster calculations of critical scintillation processes
International Nuclear Information System (INIS)
Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.
2000-01-01
This paper describes the use of commercial quantum chemistry codes to simulate several critical scintillation processes. The crystal is modeled as a cluster of typically 50 atoms embedded in an array of typically 5,000 point charges designed to reproduce the electrostatic field of the infinite crystal. The Schrodinger equation is solved for the ground, ionized, and excited states of the system to determine the energy and electron wave function. Computational methods for the following critical processes are described: (1) the formation and diffusion of relaxed holes, (2) the formation of excitons, (3) the trapping of electrons and holes by activator atoms, (4) the excitation of activator atoms, and (5) thermal quenching. Examples include hole diffusion in CsI, the exciton in CsI, the excited state of CsI:Tl, the energy barrier for the diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trapping by activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation rise time.
Moreira, Cátia; Ramos, Maria J; Fernandes, Pedro Alexandrino
2016-06-27
This paper is devoted to the understanding of the reaction mechanism of mycobacterium tuberculosis glutamine synthetase (mtGS) with atomic detail, using computational quantum mechanics/molecular mechanics (QM/MM) methods at the ONIOM M06-D3/6-311++G(2d,2p):ff99SB//B3LYP/6-31G(d):ff99SB level of theory. The complete reaction undergoes a three-step mechanism: the spontaneous transfer of phosphate from ATP to glutamate upon ammonium binding (ammonium quickly loses a proton to Asp54), the attack of ammonia on phosphorylated glutamate (yielding protonated glutamine), and the deprotonation of glutamine by the leaving phosphate. This exothermic reaction has an activation free energy of 21.5 kcal mol(-1) , which is consistent with that described for Escherichia coli glutamine synthetase (15-17 kcal mol(-1) ). The participating active site residues have been identified and their role and energy contributions clarified. This study provides an insightful atomic description of the biosynthetic reaction that takes place in this enzyme, opening doors for more accurate studies for developing new anti-tuberculosis therapies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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
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...
Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan
2017-08-30
A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.
Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B
2014-08-14
In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions. Copyright © 2014 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Theussl, L.; Noguera, S.; Amghar, A.; Desplanques, B.
2003-01-01
The effect of different boost expressions, pertinent to the instant, front and point forms of relativistic quantum mechanics, is considered for the calculation of the ground-state form factor of a two-body system in simple scalar models. Results with a Galilean boost as well as an explicitly covariant calculation based on the Bethe-Salpeter approach are given for comparison. It is found that the present so-called point-form calculations of form factors strongly deviate from all the other ones. This suggests that the formalism which underlies them requires further elaboration. A proposition in this sense is made. (author)
Kamachi, Takashi; Yoshizawa, Kazunari
2016-02-22
A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. A quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted. Our approach is based on the low-mode method whereby an initial structure is perturbed along one of its low-mode eigenvectors to generate new conformations. This method was applied to determine the most stable conformation of transition state for enantioselective alkylation by the Maruoka and cinchona alkaloid catalysts and Hantzsch ester hydrogenation of imines by chiral phosphoric acid. Besides successfully reproducing the previously reported most stable DFT conformations, the conformational search with the semiempirical quantum mechanical calculations newly discovered a more stable conformation at a low computational cost.
Dai, Peng; Jiang, Nan; Tan, Ren-Xiang
2016-01-01
Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.
1990-01-01
New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.
DEFF Research Database (Denmark)
Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2014-01-01
We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...
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...
Quantum mechanical calculations related to ionization and charge transfer in DNA
International Nuclear Information System (INIS)
Cauët, E; Liévin, J; Valiev, M; Weare, J H
2012-01-01
Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.
Fragment-based quantum mechanical calculation of protein-protein binding affinities.
Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao
2018-04-29
The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton
2013-08-15
Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.
Calculation of quantum-mechanical system energy spectra using path integrals
International Nuclear Information System (INIS)
Evseev, A.M.; Dmitriev, V.P.
1977-01-01
A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O
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.)
International Nuclear Information System (INIS)
Garrison, B.J.
1975-08-01
In order to test a collisional pumping model as a mechanism for cooling the 6 cm and 2 cm doublets of interstellar formaldehyde, a quantum mechanical scattering calculation is performed. To obtain the intermolecular interaction between H 2 CO( 1 A 1 ) and He( 1 S) two calculations are performed, a Hartree-Fock (HF) potential surface and a configuration interaction (CI) surface. A basis set of better than ''triple zeta plus polarization'' quality is used to compute the HF portion of the potential energy surface. This portion is highly anisotropic and has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. The HF surface is modified through a series of CI calculations. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40 0 K for arbitrary theta at center of mass separation of 7.5 a.u. The entire surface is fit to a spherical harmonic expansion to facilitate scattering applications. (auth)
Liu, Peng; Li, Chen; Wang, Dunyou
2017-10-19
The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard
2015-04-01
In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).
Directory of Open Access Journals (Sweden)
Chien-Wei Lee
2013-10-01
Full Text Available We derive a statistical physics model of two-dimensional electron gas (2DEG and propose an accurate approximation method for calculating the quantum-mechanical effects of metal-oxide-semiconductor (MOS structure in accumulation and strong inversion regions. We use an exponential surface potential approximation in solving the quantization energy levels and derive the function of density of states in 2D to 3D transition region by applying uncertainty principle and Schrödinger equation in k-space. The simulation results show that our approximation method and theory of density of states solve the two major problems of previous researches: the non-negligible error caused by the linear potential approximation and the inconsistency of density of states and carrier distribution in 2D to 3D transition region.
Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng
2017-05-05
Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design. Copyright © 2017. Published by Elsevier Masson SAS.
Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan
2015-03-05
In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.
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).
International Nuclear Information System (INIS)
Mundim, Kleber C.
2004-01-01
Full text: We propose an alternative methodology for the calculation of electronic integrals, through an analytical function based on the generalized Gaussian function (q Gaussian), where a single q Gaussian replaces the usual linear combination of Gaussian functions for different basis set. Moreover, the integrals become analytical functions of the interatomic distances. Therefore, when estimating certain quantities such as molecular energy, g Gaussian avoid new calculations of the integrals: they are simply another value of the corresponding function. The procedure proposed here is particularly advantageous, when compared with the usual one, because it reduces drastically the number of two-electronic integrals used in the construction of the Fock matrix, enabling the use of the quantum mechanics in the description of macro-molecular systems. This advantage increases when the size of the molecular systems become larger and more complex. While in the usual approach CPU time increases with n4, in the one proposed here the CPU time scales linearly with n. This catastrophic dependence of the rank the Hamiltonian or Fock matrix with n4 two-electron integrals is a severe bottleneck for petaFLOPS computing time. Its is important to emphasize that this methodology is equally applicable to systems of any sizes, including biomolecules, solid materials and solutions, within the HF, post-HF and DFT theories. (author)
Mondal, Abhisek; Datta, Saumen
2017-06-01
Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Directory of Open Access Journals (Sweden)
Jha Prashant
2009-08-01
Full Text Available Abstract Background Quantum mechanical calculations were performed on a variety of uranium species representing U(VI, U(V, U(IV, U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG, and U-2-Keto-3-doxyoctanoate (KDO with explicit solvation by H2O molecules. These models represent major U species in natural waters and complexes on bacterial surfaces. The model results are compared to observed EXAFS, IR, Raman and NMR spectra. Results Agreement between experiment and theory is acceptable in most cases, and the reasons for discrepancies are discussed. Calculated Gibbs free energies are used to constrain which configurations are most likely to be stable under circumneutral pH conditions. Reduction of U(VI to U(IV is examined for the U-carbonate and U-catechol complexes. Conclusion Results on the potential energy differences between U(V- and U(IV-carbonate complexes suggest that the cause of slower disproportionation in this system is electrostatic repulsion between UO2 [CO3]35- ions that must approach one another to form U(VI and U(IV rather than a change in thermodynamic stability. Calculations on U-catechol species are consistent with the observation that UO22+ can oxidize catechol and form quinone-like species. In addition, outer-sphere complexation is predicted to be the most stable for U-catechol interactions based on calculated energies and comparison to 13C NMR spectra. Outer-sphere complexes (i.e., ion pairs bridged by water molecules are predicted to be comparable in Gibbs free energy to inner-sphere complexes for a model carboxylic acid. Complexation of uranyl to phosphorus-containing groups in extracellular polymeric substances is predicted to favor phosphonate groups, such as that found in phosphorylated NAG, rather than phosphodiesters, such as those in nucleic acids.
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
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.
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
Quantum mechanical calculations of reactive scattering cross sections in bimolecular encounters
Pirkle, J. C., Jr.
1967-01-01
Study applies the nonequilibrium collision theory of reaction rates to the estimation of rate constants for simple reactions. The complications in the quantum mechanical description of chemical reactions and the care needed in approximating the exact wave function for the collision are shown.
Itoyama, Shuhei; Doitomi, Kazuki; Kamachi, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari
2016-03-21
Enzymatic methane hydroxylation is proposed to efficiently occur at the dinuclear copper site of particulate methane monooxygenase (pMMO), which is an integral membrane metalloenzyme in methanotrophic bacteria. The resting state and a possible peroxo state of the dicopper active site of pMMO are discussed by using combined quantum mechanics and molecular mechanics calculations on the basis of reported X-ray crystal structures of the resting state of pMMO by Rosenzweig and co-workers. The dicopper site has a unique structure, in which one copper is coordinated by two histidine imidazoles and another is chelated by a histidine imidazole and primary amine of an N-terminal histidine. The resting state of the dicopper site is assignable to the mixed-valent Cu(I)Cu(II) state from a computed Cu-Cu distance of 2.62 Å from calculations at the B3LYP-D/TZVP level of theory. A μ-η(2):η(2)-peroxo-Cu(II)2 structure similar to those of hemocyanin and tyrosinase is reasonably obtained by using the resting state structure and dioxygen. Computed Cu-Cu and O-O distances are 3.63 and 1.46 Å, respectively, in the open-shell singlet state. Structural features of the dicopper peroxo species of pMMO are compared with those of hemocyanin and tyrosinase and synthetic dicopper model compounds. Optical features of the μ-η(2):η(2)-peroxo-Cu(II)2 state are calculated and analyzed with TD-DFT calculations.
Superchi, Stefano; Scafato, Patrizia; Gorecki, Marcin; Pescitelli, Gennaro
2018-01-01
Quantum mechanical simulations of chiroptical properties, such as electronic circular dichroism (ECD), optical rotation (OR), and vibrational circular dichroism (VCD), have rapidly become very popular to assign the absolute configuration of novel natural products. We review the application of the ECD/OR/VCD computational methodology to chiral metabolites of fungal origin. First, we summarize the fundamentals of the three spectroscopies; then, we focus on the specific experimental and computational issues allied to the application of their calculations. We surveyed the entire literature describing the use of ECD/OR/VCD computations for fungal metabolites, and catalogued all papers according to the method employed and to the structural family of compounds. Then, we chose several examples to illustrate the use of the techniques and highlight the practical application of the computational approach. Our literature survey demonstrates that the simulation of ECD/OR/VCD spectra is nowadays widespread and accessible also to non-experts, although a good computational practice is necessary to avoid wrong assignments. ECD is still the most common technique used in the context of fungal metabolites. OR and VCD may be profitably employed when the compound of interest lacks chromophoric groups. Our examples illustrate that the combination of two or more chiroptical methods is strongly advisable in some cases, especially in the presence of high conformational flexibility, where a single technique does not lead to a safe conclusion. The ECD/OR/VCD computational approach is a reliable and versatile method to assign the absolute configuration of fungal metabolites and related natural products. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.
Ridder, L.; Mulholland, A.; Rietjens, I.M.C.M.; Vervoort, J.
1999-01-01
The reaction pathway for the aromatic 3-hydroxylation of p-hydroxybenzoate by the reactive C4a-hydroperoxyflavin cofactor intermediate in p-hydroxybenzoate hydroxylase (PHBH) has been investigated by a combined quantum mechanical and molecular mechanical (QM/MM) method. A structural model for the
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
Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant
Energy Technology Data Exchange (ETDEWEB)
Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es
2008-07-03
Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.
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.)
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.)
Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra
2015-09-24
Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.
Tomaschitz, R
1989-01-01
We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are bounded and recurrent in both directions of the time evolution a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schrodinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories.
International Nuclear Information System (INIS)
Tomaschitz, R.
1989-01-01
We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are recurrent in both directions of the time evolution t → +∞, t → -∞ a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schroedinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories. (orig.)
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 ...
Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan
2011-12-01
Pharmaceutical compounds are mostly developed as solid dosage forms containing a single-crystal form. It means that the selection of a particular crystal state for a given molecule is an important step for further clinical outlooks. In this context, piracetam, a pharmaceutical molecule known since the sixties for its nootropic properties, is considered in the present work. This molecule is analyzed using several experimental and theoretical approaches. First, the conformational space of the molecule has been systematically explored by performing a quantum mechanics scan of the two most relevant dihedral angles of the lateral chain. The predicted stable conformations have been compared to all the reported experimental geometries retrieved from the Cambridge Structural Database (CSD) covering polymorphs and cocrystals structures. In parallel, different batches of powders have been recrystallized. Under specific conditions, single crystals of polymorph (III) of piracetam have been obtained, an outcome confirmed by crystallographic analysis. © 2011 International Union of Crystallography. Printed in Singapore – all rights reserved.
Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco
2016-09-13
The fast and constant development of drug resistant bacteria represents a serious medical emergency. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this work, we investigated, at the atomistic level, the mechanisms of hydrolysis of Meropenem by OXA-23, a class D β-lactamase, combining unbiased classical molecular dynamics and umbrella sampling simulations with classical force field-based and quantum mechanics/molecular mechanics potentials. Our calculations provide a detailed structural and dynamic picture of the molecular steps leading to the formation of the Meropenem-OXA-23 covalent adduct, the subsequent hydrolysis, and the final release of the inactive antibiotic. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements, validating the expected reaction path.
Accurate quantum chemical calculations
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1989-01-01
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
Wang, Xianwei; Zhang, John Z H; He, Xiao
2015-11-14
Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein's internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.
Energy Technology Data Exchange (ETDEWEB)
Wang, Xianwei [Center for Optics and Optoelectronics Research, College of Science, Zhejiang University of Technology, Hangzhou, Zhejiang 310023 (China); State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); Zhang, John Z. H.; He, Xiao, E-mail: xiaohe@phy.ecnu.edu.cn [State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062 (China)
2015-11-14
Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.
Ferenczy, György G
2013-04-05
The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.
Shen, Lin; Yang, Weitao
2016-04-12
We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.
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)
Energy Technology Data Exchange (ETDEWEB)
Chen, Hanning; McMahon, J. M.; Ratner, Mark A.; Schatz, George C.
2010-09-02
A new multiscale computational methodology was developed to effectively incorporate the scattered electric field of a plasmonic nanoparticle into a quantum mechanical (QM) optical property calculation for a nearby dye molecule. For a given location of the dye molecule with respect to the nanoparticle, a frequency-dependent scattering response function was first determined by the classical electrodynamics (ED) finite-difference time-domain (FDTD) approach. Subsequently, the time-dependent scattered electric field at the dye molecule was calculated using the FDTD scattering response function through a multidimensional Fourier transform to reflect the effect of polarization of the nanoparticle on the local field at the molecule. Finally, a real-time time-dependent density function theory (RT-TDDFT) approach was employed to obtain a desired optical property (such as absorption cross section) of the dye molecule in the presence of the nanoparticle’s scattered electric field. Our hybrid QM/ED methodology was demonstrated by investigating the absorption spectrum of the N3 dye molecule and the Raman spectrum of pyridine, both of which were shown to be significantly enhanced by a 20 nm diameter silver sphere. In contrast to traditional quantum mechanical optical calculations in which the field at the molecule is entirely determined by intensity and polarization direction of the incident light, in this work we show that the light propagation direction as well as polarization and intensity are important to nanoparticle-bound dye molecule response. At no additional computation cost compared to conventional ED and QM calculations, this method provides a reliable way to couple the response of the dye molecule’s individual electrons to the collective dielectric response of the nanoparticle.
DEFF Research Database (Denmark)
Mattsson, T.R.; Wahnström, G.; Bengtsson, L.
1997-01-01
First-principles density-functional calculations of hydrogen adsorption on the Ni (001) surface have been performed in order to get a better understanding of adsorption and diffusion of hydrogen on metal surfaces. We find good agreement with experiments for the adsorption energy, binding distance...
Lonsdale, Richard; Reetz, Manfred T
2015-11-25
Enoate reductases catalyze the reduction of activated C═C bonds with high enantioselectivity. The oxidative half-reaction, which involves the addition of a hydride and a proton to opposite faces of the C═C bond, has been studied for the first time by hybrid quantum mechanics/molecular mechanics (QM/MM). The reduction of 2-cyclohexen-1-one by YqjM from Bacillus subtilis was selected as the model system. Two-dimensional QM/MM (B3LYP-D/OPLS2005) reaction pathways suggest that the hydride and proton are added as distinct steps, with the former step preceding the latter. Furthermore, we present interesting insights into the reactivity of this enzyme, including the weak binding of the substrate in the active site, the role of the two active site histidine residues for polarization of the substrate C═O bond, structural details of the transition states to hydride and proton transfer, and the role of Tyr196 as proton donor. The information presented here will be useful for the future design of enantioselective YqjM mutants for other substrates.
Czech Academy of Sciences Publication Activity Database
Šponer, Judit E.; Leszczynski, J.; Šponer, Jiří
2006-01-01
Roč. 110, č. 39 (2006), s. 19632-19636 ISSN 1520-6106 R&D Projects: GA AV ČR(CZ) 1QS500040581; GA ČR(CZ) GA203/05/0009; GA ČR(CZ) GA203/05/0388; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z50040507 Keywords : titanocene * quantum chemistry * anticancer drug Subject RIV: BO - Biophysics Impact factor: 4.115, year: 2006
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.
Directory of Open Access Journals (Sweden)
Khazan A.
2010-10-01
Full Text Available It is shown that only the hyperbolic law of the Periodic Table of Elements allows the exact calculation for the atomic masses. The reference data of Periods 8 and 9 manifest a systematic error in the computer software applied to such a calculation (this systematic error increases with the number of the elements in the Table.
International Nuclear Information System (INIS)
Kaganovich, Igor D.; Startsev, Edward A.; Davidson, Ronald C.
2003-01-01
Stripping cross sections in nitrogen have been calculated using the classical trajectory approximation and the Born approximation of quantum mechanics for the outer shell electrons of 3.2GeV I - and Cs + ions. A large difference in cross section, up to a factor of six, calculated in quantum mechanics and classical mechanics, has been obtained. Because at such high velocities the Born approximation is well validated, the classical trajectory approach fails to correctly predict the stripping cross sections at high energies for electron orbitals with low ionization potential
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.
Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana
2018-03-22
Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.
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...
Wang, Se; Wang, Zhuang
2017-11-11
The study of pollution due to combined antibiotics and metals is urgently needed. Photochemical processes are an important transformation pathway for antibiotics in the environment. The mechanisms underlying the effects of metal-ion complexation on the aquatic photochemical transformation of antibiotics in different dissociation forms are crucial problems in science, and beg solutions. Herein, we investigated the mechanisms of direct photolysis of norfloxacin (NOR) in different dissociation forms in water and metal ion Mg 2+ effects using quantum chemical calculations. Results show that different dissociation forms of NOR had different maximum electronic absorbance wavelengths (NOR 2+ direct photolysis pathways were de-ethylation (N7-C8 bond cleavage) and decarboxylation (C2-C5 bond cleavage). Furthermore, the presence of Mg 2+ changed the order of the wavelength at maximum electronic absorbance (NOR⁺-Mg 2+ direct photolysis of NOR⁰, NOR⁺, and NOR 2+ . The calculated TS results indicated that the presence of Mg 2+ increased E a for most direct photolysis pathways of NOR, while it decreased E a for some direct photolysis pathways such as the loss of the piperazine ring and the damage of the piperazine ring of NOR⁰ and the defluorination of NOR⁺.
International Nuclear Information System (INIS)
Zunger, A.
1975-07-01
Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)
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
Hybrid theory and calculation of e-N2 scattering. [quantum mechanics - nuclei (nuclear physics)
Chandra, N.; Temkin, A.
1975-01-01
A theory of electron-molecule scattering was developed which was a synthesis of close coupling and adiabatic-nuclei theories. The theory is shown to be a close coupling theory with respect to vibrational degrees of freedom but is a adiabatic-nuclei theory with respect to rotation. It can be applied to any number of partial waves required, and the remaining ones can be calculated purely in one or the other approximation. A theoretical criterion based on fixed-nuclei calculations and not on experiment can be given as to which partial waves and energy domains require the various approximations. The theory allows all cross sections (i.e., pure rotational, vibrational, simultaneous vibration-rotation, differential and total) to be calculated. Explicit formulae for all the cross sections are presented.
Design of methyldopa structure and calculation of its properties by quantum mechanics
Directory of Open Access Journals (Sweden)
Maziar Noei
2017-05-01
Full Text Available Methyldopa, which released in 1960, is one of the most popular blood pressure lowering drugs. Taking this medicine for high blood pressure, it seems that the effect drug in blood pressure duct ions convection to alpha-methyl is nor epinephrine. Alpha-methyl nor epinephrine from thus reducing central blood pressure is. This work reports an investigation of an antihypertensive drug methyldopa with the combined density functional theory (DFT and its structure was optimized at B3LYP, BLYP and MP2(3–21G∗,6–31G,6–31G∗ levels and the molecular structure in different solvents (SCRF calculation, NMR parameters were calculated using DFT at B3LYP, BLYP and MP2(3–21G∗,6–31G,6–31G∗ basis set. And finally we calculated natural bond orbital (NBO parameters for this structure.
Shim, J H; Wall, M; Benkovic, S J; Díaz, N; Suárez, D; Merz, K M
2001-05-23
The catalytic mechanism of 5-aminoimidazole-4-carboxamide ribonucleotide transformylase (AICAR Tfase) is evaluated with pH dependent kinetics, site-directed mutagenesis, and quantum chemical calculations. The chemistry step, represented by the burst rates, was not pH-dependent, which is consistent with our proposed mechanism that the 4-carboxamide of AICAR assists proton shuttling. Quantum chemical calculations on a model system of 5-amino-4-carboxamide imidazole (AICA) and formamide using the B3LYP/6-31G level of theory confirmed that the 4-carboxamide participated in the proton-shuttling mechanism. The result also indicated that the amide-assisted mechanism is concerted such that the proton transfers from the 5-amino group to the formamide are simultaneous with nucleophilic attack by the 5-amino group. Because the process does not lead to a kinetically stable intermediate, the intramolecular proton transfer from the 5-amino group through the 4-carboxamide to the formamide proceeds in the same transition state. Interestingly, the calculations predicted that protonation of the N3 of the imidazole of AICA would reduce the energy barrier significantly. However, the pK(a) of the imidazole of AICAR was determined to be 3.23 +/- 0.01 by NMR titration, and AICAR is likely to bind to the enzyme with its imidazole in the free base form. An alternative pathway was suggested by modeling Lys266 to have a hydrogen-bonding interaction with the N3 of the imidazole of AICAR. Lys266 has been implicated in catalysis based on mutagenesis studies and the recent X-ray structure of AICAR Tfase. The quantum chemical calculations on a model system that contains AICA complexed with CH3NH3+ as a mimic of the Lys residue confirmed that such an interaction lowered the activation energy of the reaction and likewise implicated the 4-carboxamide. To experimentally verify this hypothesis, we prepared the K266R mutant and found that its kcat is reduced by 150-fold from that of the wild type
Quantum mechanical calculation of the adsorption of hydrogen isotopes on metallic nickel
International Nuclear Information System (INIS)
Zhu Zhenghe; Liu Youcheng; Wang Hongyan; Jiang Gang; Tan Mingliang
1998-01-01
The electronic ground state of NiH, NiD and NiT is derived to be 2 Σ + based on atomic and molecular reaction statics, then, energy E, heat capacity at constant volume C V and entropy S of these molecules have been calculated using QCISD/6-311G ** method. considering the characteristics of different motion types, the electronic and vibrational energy or entropy of molecule are assumed to be the corresponding values of their solid states. Then, it is easy to calculate ΔH degree, ΔS degree, ΔG degree and equilibrium pressure and examine the isotopic effect. The present method is somehow applicable to theoretical study on the storage-hydrogen materials
Ferenczy, György G
2013-04-05
Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.
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.
Directory of Open Access Journals (Sweden)
Yuriy Natanzon
2008-01-01
Full Text Available We report ﬁrst principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants aﬀects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This eﬀect contributes to the increase of superplasticityof doped material.
Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas
Directory of Open Access Journals (Sweden)
Sang-Kil Son (손상길
2014-07-01
Full Text Available The charged environment within a dense plasma leads to the phenomenon of ionization-potential depression (IPD for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes occurring within dense plasmas. Several theoretical models have been developed to describe the IPD effect, with frequently discrepant predictions. Only recently, first experiments on IPD in Al plasma have been performed with an x-ray free-electron laser, where their results were found to be in disagreement with the widely used IPD model by Stewart and Pyatt. Another experiment on Al, at the Orion laser, showed disagreement with the model by Ecker and Kröll. This controversy shows a strong need for a rigorous and consistent theoretical approach to calculate the IPD effect. Here, we propose such an approach: a two-step Hartree-Fock-Slater model. With this parameter-free model, we can accurately and efficiently describe the experimental Al data and validate the accuracy of standard IPD models. Our model can be a useful tool for calculating atomic properties within dense plasmas with wide-ranging applications to studies on warm dense matter, shock experiments, planetary science, inertial confinement fusion, and nonequilibrium plasmas created with x-ray free-electron lasers.
Piezo-optic tensor of crystals from quantum-mechanical calculations.
Erba, A; Ruggiero, M T; Korter, T M; Dovesi, R
2015-10-14
An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO4, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π61 constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.
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...
Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier
2013-02-19
Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of
Pavlova, Anna; Parks, Jerry M; Gumbart, James C
2018-02-13
Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin-protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co 3+ , Co 2+ , and Co 1+ , and with various axial ligands. Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. The Force Field Toolkit was used to optimize all bonded terms. The resulting parameters, determined solely from calculations of cobalamin alone or in water, were then validated by assessing their agreement with density functional theory geometries and by analyzing molecular dynamics simulation trajectories of several corrinoid proteins for which X-ray crystal structures are available. In each case, we obtained excellent agreement with the reference data. In comparison to previous CHARMM-compatible parameters for cobalamin, we observe a better agreement for the fold angle and lower RMSD in the cobalamin binding site. The approach described here is readily adaptable for developing CHARMM-compatible force-field parameters for other corrinoids or large biomolecules.
Bao, Liwei; Shi, Lei; Luo, Hu; Kong, Lingzhao; Li, Shenggang; Wei, Wei; Sun, Yuhan
2017-08-10
Glucose labeled with 13 C or 18 O was used to investigate the mechanism of its conversion into furfural by microwaveassisted pyrolysis. The isotopic content and location in furfural were determined from GC-MS and 13 C NMR spectroscopic measurements and data analysis. The results suggest that the carbon skeleton in furfural is mainly derived from C1 to C5 of glucose, whereas the C of the aldehyde group and the O of the furan ring in furfural primarily originate from C1 and O5 of glucose, respectively. For the first time, the source of O in the furan ring of furfural was elucidated directly by experiment, providing results that are consistent with predictions from recent quantum chemical calculations. Moreover, further theoretical calculations indicate substantially lower energy barriers than previous predictions by considering the potential catalytic effect of formic acid, which is one of the pyrolysis products. The catalytic role of formic acid is further confirmed by experimental evidence. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Li, Amanda; Muddana, Hari S; Gilson, Michael K
2014-04-08
Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily include approximations, which risk degrading accuracy, it is essential to evaluate such methods by comparison with high-level reference calculations. Here, we use the extensive Benchmark Energy and Geometry Database (BEGDB) of CCSD(T)/CBS reference results to evaluate the accuracy and speed of widely used QM methods for over 1200 chemically varied gas-phase dimers. In particular, we study the semiempirical PM6 and PM7 methods; density functional theory (DFT) approaches B3LYP, B97-D, M062X, and ωB97X-D; and symmetry-adapted perturbation theory (SAPT) approach. For the PM6 and DFT methods, we also examine the effects of post hoc corrections for hydrogen bonding (PM6-DH+, PM6-DH2), halogen atoms (PM6-DH2X), and dispersion (DFT-D3 with zero and Becke-Johnson damping). Several orders of the SAPT expansion are also compared, ranging from SAPT0 up to SAPT2+3, where computationally feasible. We find that all DFT methods with dispersion corrections, as well as SAPT at orders above SAPT2, consistently provide dimer interaction energies within 1.0 kcal/mol RMSE across all systems. We also show that a linear scaling of the perturbative energy terms provided by the fast SAPT0 method yields similar high accuracy, at particularly low computational cost. The energies of all the dimer systems from the various QM approaches are included in the Supporting Information, as are the full SAPT2+(3) energy decomposition for a subset of over 1000 systems. The latter can be used to guide the parametrization of molecular mechanics force fields on a term-by-term basis.
The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations
Defrees, D. J.; Loew, G. H.; Mclean, A. D.
1982-01-01
A description is provided of ab initio molecular orbital calculations designed to provide accurate predictions for the J = 1 to 0 rotational line of the candidate interstellar molecules HCNH(+) and COH(+). The former is believed to be important in the formation of both HCN and HNC in the interstellar medium. The latter, a metastable isomer of HCO(+), was first proposed as an interstellar molecule by Herbst et al. (1976). Attention is given to thermochemical arguments that this molecule can be formed in the same reactions which are proposed to form HCO(+), taking into account theoretical data which establish its stability to intramolecular rearrangement. Rotational constants are derived by applying an empirical correction to the ab initio rotational constants.
Neural network approach for the calculation of potential coefficients in quantum mechanics
Ossandón, Sebastián; Reyes, Camilo; Cumsille, Patricio; Reyes, Carlos M.
2017-05-01
A numerical method based on artificial neural networks is used to solve the inverse Schrödinger equation for a multi-parameter class of potentials. First, the finite element method was used to solve repeatedly the direct problem for different parametrizations of the chosen potential function. Then, using the attainable eigenvalues as a training set of the direct radial basis neural network a map of new eigenvalues was obtained. This relationship was later inverted and refined by training an inverse radial basis neural network, allowing the calculation of the unknown parameters and therefore estimating the potential function. Three numerical examples are presented in order to prove the effectiveness of the method. The results show that the method proposed has the advantage to use less computational resources without a significant accuracy loss.
Rotational and vibrational spectra of ethynol from quantum-mechanical calculations
Defrees, D. J.; Mclean, A. D.
1982-01-01
It is noted that ethynol (HCCOH), despite the theoretical prediction of its stability to tautomerization to ketene, has thus far not been observed. It is shown here that the identification of this unknown molecule, both in space and in the laboratory, can be aided by an ab initio calculation of spectroscopic parameters. At the HF/3-21G level, harmonic vibrational frequencies are computed by way of analytic second differentiation of the Hartee-Fock (HF) energy with respect to the nuclear coordinates. After applying an empirical scale factor, the resultant frequencies are (per cm) 473, 517, 773, 841, 1003, 1217, 2206, 3285, and 3418. The computed dipole moment at the CISD/DZ+P level is 1.79 D. At the CISD+Q/DZ+P level, the molecule's rotational constants are determined. After scaling by empirical correction factors, they are used in deriving the 4(04) - 3(03) frequency of 76.81 + or - 0.3 GHz with a triplet splitting of 0.30 + or - 0.01 GHz. The triplet splitting involves 4(14) - 3(13) and 4(13) - 3(12) relative to the 4(04) - 3(03) transition as the central line.
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.
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
Teo, Boon K.; Li, Wai-Kee
2011-01-01
This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…
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
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...
International Nuclear Information System (INIS)
Rodriguez, R.; Gil, J.M.; Rubiano, J.G.; Florido, R.; Martel, P.; Minguez, E.
2005-01-01
Photoionization process is a subject of special importance in many areas of physics. Numerical methods must be used in order to obtain photoionization cross-sections for non-hydrogenic levels. The atomic data required to calculate them is huge so self-consistent calculations increase computing time considerably. Analytical potentials are a useful alternative because they avoid the iterative procedures typical in self-consistent models. In this work, we present a relativistic quantum calculation of photoionization cross-sections for isolated ions based on an analytical potential to obtain the required atomic data, which is valid both for hydrogenic and non-hydrogenic ions. Comparisons between our results and others obtained using either widely used analytical expressions for the cross-sections or more sophisticated calculations are done
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.
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.
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...
Wang, Meiting; Li, Pengfei; Jia, Xiangyu; Liu, Wei; Shao, Yihan; Hu, Wenxin; Zheng, Jun; Brooks, Bernard R; Mei, Ye
2017-10-23
The partitioning of solute molecules between immiscible solvents with significantly different polarities is of great importance. The polarization between the solute and solvent molecules plays an essential role in determining the solubility of the solute, which makes computational studies utilizing molecular mechanics (MM) rather difficult. In contrast, quantum mechanics (QM) can provide more reliable predictions. In this work, the partition coefficients of the side chain analogs of some amino acids between water and chloroform were computed. The QM solvation free energies were calculated indirectly via a series of MM states using the multistate Bennett acceptance ratio (MBAR) and the MM-to-QM corrections were applied at the two endpoints using thermodynamic perturbation (TP). Previously, it has been shown (Jia et al. J. Chem. Theory Comput. 2016, 12, 499-511) that this method provides the minimal variance in the results without running QM simulations. However, if there is insufficient overlap in phase space between the MM and QM Hamiltonians, this method fails. In this work, we propose, for the first time, a quantity termed the reweighting entropy that serves as a metric for the reliability of the TP calculations. If the reweighting entropy is below a certain threshold (0.65 for the solvation free energy calculations in this work), this MM-to-QM correction should be avoided and two alternative methods can be employed by either introducing a semiempirical state or conducting nonequilibrium simulations. However, the results show that the QM methods are not guaranteed to yield better results than the MM methods. Further improvement of the QM methods are imperative, especially the treatment of the van der Waals and the electrostatic interactions between the QM region and the MM region in the first shell. We also propose a scheme for the calculation of the van der Waals parameters for the solute molecules in nonaqueous solvent, which improves the quality of the
Song, Xudan; Lu, Jiarui; Lai, Wenzhen
2017-08-02
Herein, we use in-protein quantum mechanical/molecular mechanical (QM/MM) calculations to elucidate the mechanism of dioxygen activation, oxygen atom exchange and substrate epoxidation processes by AsqJ, an Fe II /α-ketoglutarate-dependent dioxygenase (α-KGD) using a 2-His-1-Asp facial triad. Our results demonstrated that the whole reaction proceeds through a quintet surface. The dioxygen activation by AsqJ leads to a quintet penta-coordinated Fe IV -oxo species, which has a square pyramidal geometry with the oxo group trans to His134. This penta-coordinated Fe IV -oxo species is not the reactive one in the substrate epoxidation reaction since its oxo group is pointing away from the target C[double bond, length as m-dash]C bond. Instead, it can undergo the oxo group isomerization followed by water binding or the water binding followed by oxygen atom exchange to form the reactive hexa-coordinated Fe IV -oxo species with the oxo group trans to His211. The calculated parameters of Mössbauer spectra for this hexa-coordinated Fe IV -oxo intermediate are in excellent agreement with the experimental values, suggesting that it is most likely the experimentally trapped species. The calculated energetics indicated that the rate-limiting step is the substrate C[double bond, length as m-dash]C bond activation. This work improves our understanding of the dioxygen activation by α-KGD and provides important structural information about the reactive Fe IV -oxo species.
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.)
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
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.
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.)
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
Pitari, Fabio; Bovi, Daniele; Narzi, Daniele; Guidoni, Leonardo
2015-09-29
The Mn4CaO5 cluster in the oxygen-evolving complex is the catalytic core of the Photosystem II (PSII) enzyme, responsible for the water splitting reaction in oxygenic photosynthesis. The role of the redox-inactive ion in the cluster has not yet been fully clarified, although several experimental data are available on Ca2+-depleted and Ca2+-substituted PSII complexes, indicating Sr2+-substituted PSII as the only modification that preserves oxygen evolution. In this work, we investigated the structural and electronic properties of the PSII catalytic core with Ca2+ replaced with Sr2+ and Cd2+ in the S2 state of the Kok−Joliot cycle by means of density functional theory and ab initio molecular dynamics based on a quantum mechanics/ molecular mechanics approach. Our calculations do not reveal significant differences between the substituted and wild-type systems in terms of geometries, thermodynamics, and kinetics of two previously identified intermediate states along the S2 to S3 transition, namely, the open cubane S2 A and closed cubane S2 B conformers. Conversely, our calculations show different pKa values for the water molecule bound to the three investigated heterocations. Specifically, for Cd-substituted PSII, the pKa value is 5.3 units smaller than the respective value in wild type Ca-PSII. On the basis of our results, we conclude that, assuming all the cations sharing the same binding site, the induced difference in the acidity of the binding pocket might influence the hydrogen bonding network and the redox levels to prevent the further evolution of the cycle toward the S3 state.
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.
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
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)
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
Numerical calculations in quantum field theories
International Nuclear Information System (INIS)
Rebbi, C.
1984-01-01
Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references
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.
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...
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
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.)
Wang, Binju; Li, Chunsen; Dubey, Kshatresh Dutta; Shaik, Sason
2015-06-17
Quantum mechanical/molecular mechanical calculations address the longstanding-question of a "second oxidant" in P450 enzymes wherein the proton-shuttle, which leads to formation of the "primary-oxidant" Compound I (Cpd I), was severed by mutating the crucial residue (in P450cam: Threonine-252-to-Alanine, hence T252A). Investigating the oxidant candidates Cpd I, ferric hydroperoxide, and ferric hydrogen peroxide (Fe(III)(O2H2)), and their reactions, generates reactivity networks which enable us to rule out a "second oxidant" and at the same time identify an additional coupling pathway that is responsible for the epoxidation of 5-methylenylcamphor by the T252A mutant. In this "second-coupling pathway", the reaction starts with the Fe(III)(O2H2) intermediate, which transforms to Cpd I via a O-O homolysis/H-abstraction mechanism. The persistence of Fe(III)(O2H2) and its oxidative reactivity are shown to be determined by interplay of substrate and protein. The substrate 5-methylenylcamphor prevents H2O2 release, while the protein controls the Fe(III)(O2H2) conversion to Cpd I by nailing-through hydrogen-bonding interactions-the conformation of the HO(•) radical produced during O-O homolysis. This conformation prevents HO(•) attack on the porphyrin's meso position, as in heme oxygenase, and prefers H-abstraction from Fe(IV)OH thereby generating H2O + Cpd I. Cpd I then performs substrate oxidations. Camphor cannot prevent H2O2 release and hence the T252A mutant does not oxidize camphor. This "second pathway" transpires also during H2O2 shunting of the cycle of wild-type P450cam, where the additional hydrogen-bonding with Thr252 prevents H2O2 release, and contributes to a successful Cpd I formation. The present results lead to a revised catalytic cycle of Cytochrome P450cam.
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.
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.
Shaltout, I; Mohamed, Tarek A
2007-06-01
Chozen system of tellurite glasses doped with rare earth oxides (95% alpha-TeO(2)+5% Sm2O3) was prepared by melt quenching. Consequently, the Raman spectrum (150-1250 cm(-1)) of the modified tellurite have been recorded. As a continuation to our normal coordinate analysis, force constants and quantum mechanical (QM) calculations for tbp TeO4(4-) (triagonal bipyramid, C(2v)) and TeO(3+1); Te2O7(6-) (bridged tetrahedral), we have carried out ab initio frequency calculations for tpy TeO3(2-) (triagonal pyramidal, C(3v) and C(s)) and tp TeO3(2-) (triagonal planar, D(3h)) ions. The quantum mechanical calculations at the levels of RHF, B3LYP and MP2 allow confident vibrational assignments and structural identification in the binary oxide glass (95% alpha-TeO2 +5% Sm2O3). The dominant three-dimensional network structures in the modified glass are triagonal pyramidal TeO3 with minor features of short range distorted tbp TeO4 and bridged tetrahedral unit of TeO(3+1), leading to a structure of infinite chain. Therefore, alpha-TeO2/Sm2O3 (95/5%) glass experience structural changes from TeO4 (tbp); Te2O7 (TeO(3+1))-->TeO3 (tpy).
Grabska, Justyna; Czarnecki, Mirosław A; Beć, Krzysztof B; Ozaki, Yukihiro
2017-10-19
In this work, we studied methanol and its deuterated derivatives (CH 3 OH, CH 3 OD, CD 3 OH, CD 3 OD) by NIR spectroscopy and anharmonic quantum chemical calculations. Vibrational bands corresponding to up to three quanta transitions (first and second overtones, binary and ternary combination modes) were predicted by the use of the VPT2 route. The accuracy of prediction of NIR modes was evaluated through density functional theory (DFT) with selected density functionals and basis sets. On the basis of the theoretical NIR spectra, detailed band assignments for all studied molecules were proposed. It was found that the pattern of bands in NIR spectra of deuterated methanols can be used for identification of isotopically equalized forms. Calculations of NIR spectra of all possible forms of CXXXOX (X = H, D) molecules demonstrated that the isotopic contamination can be identified due to a coexistence of bands specific to OH and OD groups. Also, bands from partially deuterated methyl groups can be distinguished in NIR spectra. Since the VPT2 framework is known to be sensitive to inaccuracy in the case of highly anharmonic modes, we obtained an independent insight by numerical solving of the time-independent Schrödinger equation corresponding to the O-X stretching mode scanned within -0.4 to 2.0 Å over a dense grid of 0.005 Å. This way the energies of vibrational levels of the CX1X2X3OX4 (X = H, D) isotopomers and the corresponding transition frequencies were obtained with high accuracy (<0.1 cm -1 ). The change in normal coordinate influences the reduced mass of the oscillator and thus its frequency. Our results lead to a conclusion that the effect of deuterization of the methyl group introduces a very specific and consistent frequency shift of the first overtone of the O-X stretching mode depending on the substitution of X1, X2, or X3 positions (<2 cm -1 ). However, the pattern of this shift is not reproduced accurately and is also largely overestimated by VPT2
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.
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.
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.
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.
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...
Directory of Open Access Journals (Sweden)
Iqmal Tahir
2010-06-01
Full Text Available Modeling of several alkyl salicylates based on electronic transition by using semiempriical mechanical quantum ZINDO/s calculation has been done. Object of these research were assumed only alkyl salicylates of C4 (butyl until C8 (octyl homologue with 4-7 example structures of each homologue. All of the computation have been performed using quantum chemistry - package software Hyperchem 6.0. The research covered about drawing each of the structure, geometry optimization using semiempirical AM1 algorithm and followed with single point calculation using semiempirical ZINDO/s technique. ZINDO/s calculations used a defined criteria that is singly excited - Configuration Interaction (CI, gap of HOMO-LUMO energy transition was 2 and degeneracy level was 3. Analysis of the theoretical spectra was focused in the UV-B (290-320 nm and UV-C (200-290 nm area. The result showed that modeling of the compound can be used for predicting the type of UV protection activity depending with the electronic transition in the UV area. Modification of the alkyl homologue relatively did not change the value of wavelength absorbtion to indicate the UV protection activity. Alkyl salicylate compounds were predicted as UV-C sunscreen or relatively the compounds have protection effect for UV-C. Keywords: alkyl salicylate, sunscreen, semiempirical methods
Salmahaminati; Azis, Muhlas Abdul; Purwiandono, Gani; Arsyik Kurniawan, Muhammad; Rubiyanto, Dwiarso; Darmawan, Arif
2017-11-01
In this research, modeling several alkyl p-methoxy cinnamate (APMC) based on electronic transition by using semiempirical mechanical quantum ZINDO/s calculation is performed. Alkyl cinnamates of C1 (methyl) up to C7 (heptyl) homolog with 1-5 example structures of each homolog are used as materials. Quantum chemistry-package software Hyperchem 8.0 is used to simulate the drawing of the structure, geometry optimization by a semiempirical Austin Model 1 algorithm and single point calculation employing a semiempirical ZINDO/s technique. ZINDO/s calculations use a defined criteria that singly excited -Configuration Interaction (CI) where a gap of HOMO-LUMO energy transition and maximum degeneracy level are 7 and 2, respectively. Moreover, analysis of the theoretical spectra is focused on the UV-B (290-320 nm) and UV-C (200-290 nm) area. The results show that modeling of the compound can be used to predict the type of UV protection activity depends on the electronic transition in the UV area. Modification of the alkyl homolog relatively does not change the value of wavelength absorption to indicate the UV protection activity. Alkyl cinnamate compounds are predicted as UV-B and UV-C sunscreen.
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.
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.)
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
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.
Directory of Open Access Journals (Sweden)
Daisuke Minakata
2018-02-01
Full Text Available Nitrosamines are a group of carcinogenic chemicals that are present in aquatic environments that result from byproducts of industrial processes and disinfection products. As indirect and direct potable reuse increase, the presence of trace nitrosamines presents challenges to water infrastructures that incorporate effluent from wastewater treatment. Ultraviolet (UV photolysis or UV-based advanced oxidation processes that produce highly reactive hydroxyl radicals are promising technologies to remove nitrosamines from water. However, complex reaction mechanisms involving radicals limit our understandings of the elementary reaction pathways embedded in the overall reactions identified experimentally. In this study, we perform quantum mechanical calculations to identify the hydroxyl radical-induced initial elementary reactions with N-nitrosodimethylamine (NDMA, N-nitrosomethylethylamine, and N-nitrosomethylbutylamine. We also investigate the UV-induced NDMA degradation mechanisms. Our calculations reveal that the alkyl side chains of nitrosamine affect the reaction mechanism of hydroxyl radicals with each nitrosamine investigated in this study. Nitrosamines with one- or two-carbon alkyl chains caused the delocalization of the electron density, leading to slower subsequent degradation. Additionally, three major initial elementary reactions and the subsequent radical-involved reaction pathways are identified in the UV-induced NDMA degradation process. This study provides mechanistic insight into the elementary reaction pathways, and a future study will combine these results with the kinetic information to predict the time-dependent concentration profiles of nitrosamines and their transformation products.
Minakata, Daisuke; Coscarelli, Erica
2018-02-28
Nitrosamines are a group of carcinogenic chemicals that are present in aquatic environments that result from byproducts of industrial processes and disinfection products. As indirect and direct potable reuse increase, the presence of trace nitrosamines presents challenges to water infrastructures that incorporate effluent from wastewater treatment. Ultraviolet (UV) photolysis or UV-based advanced oxidation processes that produce highly reactive hydroxyl radicals are promising technologies to remove nitrosamines from water. However, complex reaction mechanisms involving radicals limit our understandings of the elementary reaction pathways embedded in the overall reactions identified experimentally. In this study, we perform quantum mechanical calculations to identify the hydroxyl radical-induced initial elementary reactions with N -nitrosodimethylamine (NDMA), N -nitrosomethylethylamine, and N -nitrosomethylbutylamine. We also investigate the UV-induced NDMA degradation mechanisms. Our calculations reveal that the alkyl side chains of nitrosamine affect the reaction mechanism of hydroxyl radicals with each nitrosamine investigated in this study. Nitrosamines with one- or two-carbon alkyl chains caused the delocalization of the electron density, leading to slower subsequent degradation. Additionally, three major initial elementary reactions and the subsequent radical-involved reaction pathways are identified in the UV-induced NDMA degradation process. This study provides mechanistic insight into the elementary reaction pathways, and a future study will combine these results with the kinetic information to predict the time-dependent concentration profiles of nitrosamines and their transformation products.
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.)
Practical calculations of quantum breakup cross sections
International Nuclear Information System (INIS)
McCurdy, C. W.; Rescigno, T. N.
2000-01-01
The Schroedinger equation is solved numerically using the method of exterior complex scaling for several models of the breakup of an atom by electron impact. Using the accurate wave functions thereby obtained for these model problems, several well-known integral expressions for quantum-mechanical breakup amplitudes are tested. It is shown that some formally correct integral expressions for the breakup amplitudes can yield numerically unstable or poorly convergent results. Calculations are presented for a case with simple exponential potentials and a case in which a metastable state of the target, analogous to an autoionizing state, can decay into the breakup channel. For cases involving only short-range (non-Coulomb) interactions, alternative expressions can be found that are stable in calculations of practical scale. (c) 2000 The American Physical Society
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
molecular dynamics simulations and quantum chemical calculations
African Journals Online (AJOL)
ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.
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
Honvault, P; Scribano, Y
2013-10-03
The dynamics of the D(+) + H2 → HD + H(+) reaction on a recent ab initio potential energy surface (Velilla, L.; Lepetit, B.; Aguado, A.; Beswick, J. A.; Paniagua, M. J. Chem. Phys. 2008, 129, 084307) has been investigated by means of a time-independent quantum mechanical approach. Cross-sections and rate coefficients are calculated, respectively, for collision energies below 0.1 eV and temperatures up to 100 K for astrophysical application. An excellent accord is found for collision energy above 5 meV, while a disagreement between theory and experiment is observed below this energy. We show that the rate coefficients reveal a slightly temperature-dependent behavior in the upper part of the temperature range considered here. This is in agreement with the experimental data above 80 K, which give a temperature independent value. However, a significant decrease is found at temperatures below 20 K. This decrease can be related to quantum effects and the decay back to the reactant channel, which are not considered by simple statistical approaches, such as the Langevin model. Our results have been fitted to appropriate analytical expressions in order to be used in astrochemical and cosmological models.
Direct and inverse reactions of LiH+ with He(1S) from quantum calculations: mechanisms and rates.
Tacconi, M; Bovino, S; Gianturco, F A
2012-01-14
The gas-phase reaction of LiH(+) (X(2)Σ) with He((1)S) atoms, yielding Li(+)He with a small endothermicity for the rotovibrational ground state of the reagents, is analysed using the quantum reactive approach that employs the Negative Imaginary Potential (NIP) scheme discussed earlier in the literature. The dependence of low-T rates on the initial vibrational state of LiH(+) is analysed and the role of low-energy Feshbach resonances is also discussed. The inverse destruction reaction of LiHe(+), a markedly exothermic process, is also investigated and the rates are computed in the same range of temperatures. The possible roles of these reactions in early universe astrophysical networks, in He droplets environments or in cold traps are briefly discussed.
Zhang, Y. C.; Zhang, J. Z. H.; Kouri, D. J.; Haug, K.; Schwenke, D. W.
1988-01-01
Numerically exact, fully three-dimensional quantum mechanicl reactive scattering calculations are reported for the H2Br system. Both the exchange (H + H-prime Br to H-prime + HBr) and abstraction (H + HBR to H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.
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 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.
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.)
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
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.
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.
Pecher, Oliver; Mausolf, Bernhard; Lamberts, Kevin; Oligschläger, Dirk; Niewieszol, Carina; Englert, Ulli; Haarmann, Frank
2015-09-28
Complete miscibility of the intermetallic phases (IPs) SrGa2 and BaGa2 forming the solid solution Sr(1-x)Ba(x)Ga2 is shown by means of X-ray diffraction, thermoanalytical and metallographic studies. Regarding the distances of Sr/Ba sites versus substitution degree, a model of isolated substitution centres (ISC) for up to 10% cation substitution is explored to study the influence on the Ga bonding situation. A combined application of NMR spectroscopy and quantum mechanical (QM) calculations proves the electric field gradient (EFG) to be a sensitive measure of different bonding situations. The experimental resolution is boosted by orientation-dependent NMR on magnetically aligned powder samples, revealing in first approximation two different Ga species in the ISC regimes. EFG calculations using superlattice structures within periodic boundary conditions are in fair agreement with the NMR spectroscopy data and are discussed in detail regarding their application on disordered IPs. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Dong Cunku; Li Xin; Guo Zechong; Qi Jingyao
2009-01-01
A new rational approach for the preparation of molecularly imprinted polymer (MIP) based on the combination of molecular dynamics (MD) simulations and quantum mechanics (QM) calculations is described in this work. Before performing molecular modeling, a virtual library of functional monomers was created containing forty frequently used monomers. The MD simulations were first conducted to screen the top three monomers from virtual library in each porogen-acetonitrile, chloroform and carbon tetrachloride. QM simulations were then performed with an aim to select the optimum monomer and progen solvent in which the QM simulations were carried out; the monomers giving the highest binding energies were chosen as the candidate to prepare MIP in its corresponding solvent. The acetochlor, a widely used herbicide, was chosen as the target analyte. According to the theoretical calculation results, the MIP with acetochlor as template was prepared by emulsion polymerization method using N,N-methylene bisacrylamide (MBAAM) as functional monomer and divinylbenzene (DVB) as cross-linker in chloroform. The synthesized MIP was then tested by equilibrium-adsorption method, and the MIP demonstrated high removal efficiency to the acetochlor. Mulliken charge distribution and 1 H NMR spectroscopy of the synthesized MIP provided insight on the nature of recognition during the imprinting process probing the governing interactions for selective binding site formation at a molecular level. We think the computer simulation method first proposed in this paper is a novel and reliable method for the design and synthesis of MIP.
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 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.
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
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
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)
Mujtaba, Muhammad; Kaya, Murat; Akyuz, Lalehan; Erdonmez, Demet; Akyuz, Bahar; Sargin, Idris
2017-09-01
Current study was designed to use the newly obtained cellulose from waste flower spikes of Thypa latifolia plant for plasmid DNA adsorption. Cellulose was isolated according to a previously described method including acid and base treatment, and cellulose content was recorded as 17%. T. latifolia cellulose was physicochemically characterized via FT-IR, TGA and SEM techniques. Detailed mechanism of plasmid DNA adsorption by newly isolated cellulose was described using chemical quantum calculations. To check the effect of Cu ++ immobilization on the affinity of cellulose for plasmid DNA, copper ions were immobilized onto T. latifolia cellulose. pUC18 plasmid DNA was used for adsorption studies. Membranes prepared with only T. latifolia cellulose and Cu ++ immobilized T. latifolia cellulose revealed different adsorption ratios as 43.9 and 86.9% respectively. This newly isolated cellulose from waste flower spikes of T. latifolia can be utilized as a suitable carrier for plasmid DNA. Copyright © 2017 Elsevier B.V. All rights reserved.
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 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 ...
Quantum mechanics in complex systems
Hoehn, Ross Douglas
This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantum mechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantum mechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown
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...
Cheng, Tao; Xiao, Hai; Goddard, William A
2016-10-11
Copper is the only elemental metal that reduces a significant fraction of CO 2 to hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product distributions are not known because it has not been possible to detect the reaction intermediates on the electrode surface experimentally, or carry out Quantum Mechanics (QM) calculations with a realistic description of the electrolyte (water). Here, we carry out Quantum Mechanics (QM) calculations with an explicit description of water on the Cu(100) surface (experimentally shown to be stable under CO2RR conditions) to examine the initial reaction pathways to form CO and formate (HCOO - ) from CO 2 through free energy calculations at 298K and pH 7. We find that CO formation proceeds from physisorbed CO 2 to chemisorbed CO 2 (*CO 2 δ- ), with a free energy barrier of ΔG ‡ =0.43 eV, the rate determining step (RDS). The subsequent barriers of protonating *CO 2 δ- to form COOH* and then dissociating COOH* to form *CO are 0.37 eV and 0.30 eV, respectively. HCOO - formation proceeds through a very different pathway in which physisorbed CO 2 reacts directly with a surface H* (along with electron transfer), leading to ΔG ‡ = 0.80 eV. Thus, the competition between CO formation and HCOO - formation occurs in the first electron transfer step. On Cu(100), the RDS for CO formation is lower, making CO the predominant product. Thus, to alter the product distribution we need to control this first step of CO 2 binding, which might involve alloying or changing the structure at the nanoscale.
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.
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
Quantum Monte Carlo calculations of light nuclei
International Nuclear Information System (INIS)
Pandharipande, V. R.
1999-01-01
Quantum Monte Carlo methods provide an essentially exact way to calculate various properties of nuclear bound, and low energy continuum states, from realistic models of nuclear interactions and currents. After a brief description of the methods and modern models of nuclear forces, we review the results obtained for all the bound, and some continuum states of up to eight nucleons. Various other applications of the methods are reviewed along with future prospects
Efficient calculation of dissipative quantum transport properties in semiconductor nanostructures
Energy Technology Data Exchange (ETDEWEB)
Greck, Peter
2012-11-26
We present a novel quantum transport method that follows the non-equilibrium Green's function (NEGF) framework but side steps any self-consistent calculation of lesser self-energies by replacing them by a quasi-equilibrium expression. We termed this method the multi-scattering Buettiker-Probe (MSB) method. It generalizes the so-called Buettiker-Probe model but takes into account all relevant individual scattering mechanisms. It is orders of magnitude more efficient than a fully selfconsistent non-equilibrium Green's function calculation for realistic devices, yet accurately reproduces the results of the latter method as well as experimental data. This method is fairly easy to implement and opens the path towards realistic three-dimensional quantum transport calculations. In this work, we review the fundamentals of the non-equilibrium Green's function formalism for quantum transport calculations. Then, we introduce our novel MSB method after briefly reviewing the original Buettiker-Probe model. Finally, we compare the results of the MSB method to NEGF calculations as well as to experimental data. In particular, we calculate quantum transport properties of quantum cascade lasers in the terahertz (THz) and the mid-infrared (MIR) spectral domain. With a device optimization algorithm based upon the MSB method, we propose a novel THz quantum cascade laser design. It uses a two-well period with alternating barrier heights and complete carrier thermalization for the majority of the carriers within each period. We predict THz laser operation for temperatures up to 250 K implying a new temperature record.
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
Extension of PT-symmetric quantum mechanics to quantum field theory with cubic interaction
International Nuclear Information System (INIS)
Bender, Carl M.; Brody, Dorje C.; Jones, Hugh F.
2004-01-01
It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition to calculate C is cumbersome in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method is used to calculate the C operator in quantum field theory. The C operator is a time-independent observable in PT-symmetric quantum field theory
Nakamura, Shin; Ota, Kai; Shibuya, Yuichi; Noguchi, Takumi
2016-01-26
Photosynthetic water oxidation takes place at the Mn4CaO5 cluster in photosystem II. Around the Mn4CaO5 cluster, a hydrogen bond network is formed by several water molecules, including four water ligands. To clarify the role of this water network in the mechanism of water oxidation, we investigated the effects of the removal of Ca(2+) and substitution with metal ions on the vibrations of water molecules coupled to the Mn4CaO5 cluster by means of Fourier transform infrared (FTIR) difference spectroscopy and quantum mechanics/molecular mechanics (QM/MM) calculations. The OH stretching vibrations of nine water molecules forming a network between D1-D61 and YZ were calculated using the QM/MM method. On the the calculated normal modes, a broad positive feature at 3200-2500 cm(-1) in an S2-minus-S1 FTIR spectrum was attributed to the vibrations of strongly hydrogen-bonded OH bonds of water involving the vibrations of water ligands to a Mn ion and the in-phase coupled vibration of a water network connected to YZ, while bands in the 3700-3500 cm(-1) region were assigned to the coupled vibrations of weakly hydrogen-bonded OH bonds of water. All the water bands were lost upon Ca(2+) depletion and Ba(2+) substitution, which inhibit the S2 → S3 transition, indicating that a solid water network was broken by these treatments. By contrast, Sr(2+) substitution slightly altered the water bands around 3600 cm(-1), reflecting minor modification in water interactions, consistent with the retention of water oxidation activity with a decreased efficiency. These results suggest that the water network around the Mn4CaO5 cluster plays an essential role in the water oxidation mechanism particularly in a concerted process of proton transfer and water insertion during the S2 → S3 transition.
Directory of Open Access Journals (Sweden)
Simone Di Micco
2013-12-01
Full Text Available In this paper the stereostructural investigation of two new oxygenated polyketides, plakilactones G and H, isolated from the marine sponge Plakinastrella mamillaris collected at Fiji Islands, is reported. The stereostructural studies began on plakilactone H by applying an integrated approach of the NOE-based protocol and quantum mechanical calculations of 13C chemical shifts. In particular, plakilactone H was used as a template to extend the application of NMR-derived interproton distances to a highly flexible molecular system with simultaneous assignment of four non-contiguous stereocenters. Chemical derivatization and quantum mechanical calculations of 13C on plakilactone G along with a plausible biogenetic interconversion between plakilactone G and plakilactone H allowed us to determine the absolute configuration in this two new oxygenated polyketides.
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…
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.
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)
BOOK REVIEWS: Quantum Mechanics: Fundamentals
Whitaker, A.
2004-02-01
. It has a restricted range of general topics, and consists of three parts entitled `Nonrelativistic Many-Particle Systems', `Relativistic Wave Equations', and `Relativistic Fields'. Thus it studies in some depth areas of physics which are either dealt with in an introductory fashion, or not reached at all, by Gottfried and Yan. Despite its more advanced level, this book may actually be the more accessible to an isolated learner, because the various aspects are developed in an unhurried fashion; the author remarks that ‘the inclusion of all mathematical steps and full presentation of intermediate calculations ensures ease of understanding’. Many useful student problems are included. The presentation is said to be rigorous, but again this is a book for the physicist rather than the mathematician. The treatment of many-particle systems begins with a rather general introduction to second quantization, and then applies this formalism to spin-1/2 fermions and bosons. The study of fermions includes consideration of the Fermi sphere, the electron gas, and the Hartree--Fock equations for atoms; that of bosons includes Bose--Einstein condensation, Bogoliubov theory of the weakly interacting Bose gas, and a brief account of superfluidity. The last section of this part of the book investigates in detail the dynamics of many-particle systems on a microscopic quantum-mechanical basis using, in particular, the dynamical correlation functions. In the second part which considers relativistic wave equations, the Klein--Gordon and Dirac equations are derived, and the Lorentz covariance of the Dirac equation is established. The role of angular momentum in relativistic quantum mechanics is explained, as a preliminary to the study of the energy levels in a Coulomb potential using both the Klein--Gordon and Dirac equations, the latter being solved exactly for the hydrogen atom. For larger atoms, the Foldy--Wouthuysen transformation is explained, and also relativistic corrections and the
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
Bulut, Niyazi; Kłos, Jacek; Roncero, Octavio
2015-06-07
We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up to 0.5 eV and different initial rotational and vibrational excitations, DCl(v = 0, j = 0 - 1; v = 1, j = 0). Also, initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-400 K. It is found that the initial rotational excitation of the DCl molecule does not enhance reactivity, in contract to the reaction with the isotopologue HCl in which initial rotational excitation produces an important enhancement. These differences between the isotopologue reactions are analyzed in detail and attributed to the presence of resonances for HCl(v = 0, j), absent in the case of DCl(v = 0, j). For vibrational excited DCl(v = 1, j), however, the reaction cross section increases noticeably, what is also explained by another resonance.
Introduction to quantum calculation methods in high resolution NMR
International Nuclear Information System (INIS)
Goldman, M.
1996-01-01
New techniques as for instance the polarization transfer, the coherence with several quanta and the double Fourier transformation have appeared fifteen years ago. These techniques constitute a considerable advance in NMR. Indeed, they allow to study more complex molecules than it was before possible. But with these advances, the classical description of the NMR is not enough to understand precisely the physical phenomena induced by these methods. It is then necessary to resort to quantum calculation methods. The aim of this work is to present these calculation methods. After some recalls of quantum mechanics, the author describes the NMR with the density matrix, reviews the main methods of double Fourier transformation and then gives the principle of the relaxation times calculation. (O.M.)
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
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...
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
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...
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
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.
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.
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)
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
Mechanical calculation of heat exchangers
International Nuclear Information System (INIS)
Osweiller, Francis.
1977-01-01
Many heat exchangers are still being dimensioned at the present time by means of the American TEMA code (Tubular Exchanger Manufacturers Association). The basic formula of this code often gives rise to significant tubular plate thicknesses which, apart from the cost of materials, involve significant machining. Some constructors have brought into use calculation methods that are more analytic so as to take into better consideration the mechanical phenomena which come into play in a heat exchanger. After a brief analysis of these methods it is shown, how the original TEMA formulations have changed to reach the present version and how this code has incorporated Gardner's results for treating exchangers with two fixed heads. A formal and numerical comparison is then made of the analytical and TEMA methods by attempting to highlight a code based on these methods or a computer calculation programme in relation to the TEMA code [fr
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.
Using Quantum Mechanics to Predict Shock Properties of Explosives
National Research Council Canada - National Science Library
Romero, N. A; Mattson, W. D; Rice, B. M
2006-01-01
.... As little as ten years ago, quantum mechanical calculations were restricted to predictions of static properties of systems containing tens of atoms, thus limiting first principles explorations to gas...
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
Pseudopotentials for quantum-Monte-Carlo-calculations
International Nuclear Information System (INIS)
Burkatzki, Mark Thomas
2008-01-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
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
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
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 ...
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
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
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.
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.
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
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)
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
On the resolvents methods in quantum perturbation calculations
International Nuclear Information System (INIS)
Burzynski, A.
1979-01-01
This paper gives a systematic review of resolvent methods in quantum perturbation calculations. The case of discrete spectrum of hamiltonian is considered specially (in the literature this is the fewest considered case). The topics of calculations of quantum transitions by using of the resolvent formalism, quantum transitions between states from particular subspaces, the shifts of energy levels, are shown. The main ideas of stationary perturbation theory developed by Lippmann and Schwinger are considered too. (author)
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...
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
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.)
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.
Quantum mechanical signature in exclusive coherent pion production
Deutchman, P. A.; Buvel, R. L.; Maung, K. M.; Norbury, J. W.; Townsend, L. W.
1986-01-01
We calculate the coherent production of pions from subthreshold to relativistic energies in heavy-ion collisions using a quantum, microscopic, many-body model. For the first time, in this approach, we use harmonic oscillator wave functions to describe shell-model information. The theoretical quantum mechanical results obtained for the pion spectra represent an important improvement over our previous microscopic, many-body calculations.
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...
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.)
Quantum mechanical determination of atomic polarizabilities of ionic liquids.
Heid, Esther; Szabadi, András; Schröder, Christian
2018-04-25
The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.
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...
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.
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.
Transfer Area Mechanical Handling Calculation
International Nuclear Information System (INIS)
Dianda, B.
2004-01-01
This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC--28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC--28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their
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."
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.
Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics
International Nuclear Information System (INIS)
Goldfarb, Yair; Degani, Ilan; Tannor, David J.
2006-01-01
In recent years there has been a resurgence of interest in Bohmian mechanics as a numerical tool because of its local dynamics, which suggest the possibility of significant computational advantages for the simulation of large quantum systems. However, closer inspection of the Bohmian formulation reveals that the nonlocality of quantum mechanics has not disappeared--it has simply been swept under the rug into the quantum force. In this paper we present a new formulation of Bohmian mechanics in which the quantum action, S, is taken to be complex. This leads to a single equation for complex S, and ultimately complex x and p but there is a reward for this complexification - a significantly higher degree of localization. The quantum force in the new approach vanishes for Gaussian wave packet dynamics, and its effect on barrier tunneling processes is orders of magnitude lower than that of the classical force. In fact, the current method is shown to be a rigorous extension of generalized Gaussian wave packet dynamics to give exact quantum mechanics. We demonstrate tunneling probabilities that are in virtually perfect agreement with the exact quantum mechanics down to 10 -7 calculated from strictly localized quantum trajectories that do not communicate with their neighbors. The new formulation may have significant implications for fundamental quantum mechanics, ranging from the interpretation of non-locality to measures of quantum complexity
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
Molecular dynamics and Monte Carlo calculations in statistical mechanics
International Nuclear Information System (INIS)
Wood, W.W.; Erpenbeck, J.J.
1976-01-01
Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references
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.)
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.)
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)
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
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)
Quantum Mechanical Study of Nanoscale MOSFET
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
International Nuclear Information System (INIS)
Leite, J.R.; Fazzio, A.; Lima, M.A.P.; Dias, A.M.; Rosato, A.; Segre, E.R.A.
1980-12-01
A self-consistent calculation based on the Variational Cellular Method is performed on the F 2 and Ne 2 molecules. The potential curve for the group state and for excited states of these molecules are determined. Spectroscopic constants related to the potential curves are also obtained. (Author) [pt
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)
Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.
Sun, Qiming; Chan, Garnet Kin-Lic
2014-09-09
Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.
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.
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)
Molecular mechanics calculations on cobalt phthalocyanine dimers
Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.
1995-01-01
In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the
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.
Quantum-mechanical suppression of bremsstrahlung
Energy Technology Data Exchange (ETDEWEB)
Becker-Szendy, R.; Keller, L.; Niemi, G.; Perl, M.; Rochester, L. [Stanford Univ., CA (United States); Anthony, P. [Stanford Univ., CA (United States)]|[Lawrence Livermore National Lab., CA (United States); Bosted, P. [American Univ., Washington, DC (United States); Cavalli-Sforza, M.; Kelley, L.; Klein, S. [Univ. of California, Santa Cruz, CA (United States)] [and others
1994-12-01
The authors have studied quantum-mechanical suppression of bremsstrahlung of low-energy 1-500 MeV photons from high-energy 25 GeV electrons. They have measured the LPM effect, where multiple scattering of the radiating electron destroys coherence required for the emission of low-energy photons, and the dielectric effect, where the emitted photon traveling in the radiator medium interferes with itself. For the experiment, the collaboration developed a novel method of extracting a parasitic low-intensity high-energy electron beam into the fixed target area during normal SLC operation of the accelerator. The results agree quantitatively with Migdal`s calculation of the LPM effect. Surface effects, for which there is no satisfactory theoretical prediction, are visible at low photon energies. For very thin targets, the suppression disappears, as expected. Preliminary results on dielectric suppression of bremsstrahlung are in qualitative agreement with the expectation.
Deformed supersymmetric quantum mechanics with spin variables
Fedoruk, Sergey; Ivanov, Evgeny; Sidorov, Stepan
2018-01-01
We quantize the one-particle model of the SU(2|1) supersymmetric multiparticle mechanics with the additional semi-dynamical spin degrees of freedom. We find the relevant energy spectrum and the full set of physical states as functions of the mass-dimension deformation parameter m and SU(2) spin q\\in (Z_{>0,}1/2+Z_{≥0}) . It is found that the states at the fixed energy level form irreducible multiplets of the supergroup SU(2|1). Also, the hidden superconformal symmetry OSp(4|2) of the model is revealed in the classical and quantum cases. We calculate the OSp(4|2) Casimir operators and demonstrate that the full set of the physical states belonging to different energy levels at fixed q are unified into an irreducible OSp(4|2) multiplet.
Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism.
Hamada, Yojiro; Kanematsu, Yusuke; Tachikawa, Masanori
2016-10-11
The sialyltransferase is an enzyme that transfers the sialic acid moiety from cytidine 5'-monophospho-N-acetyl-neuraminic acid (CMP-NeuAc) to the terminal position of glycans. To elucidate the catalytic mechanism of sialyltransferase, we explored the potential energy surface along the sialic acid transfer reaction coordinates by the hybrid quantum mechanics/molecular mechanics method on the basis of the crystal structure of sialyltransferase CstII. Our calculation demonstrated that CstII employed an S N 1-like reaction mechanism via the formation of a short-lived oxocarbenium ion intermediate. The computational barrier height was 19.5 kcal/mol, which reasonably corresponded with the experimental reaction rate. We also found that two tyrosine residues (Tyr156 and Tyr162) played a vital role in stabilizing the intermediate and the transition states by quantum mechanical interaction with CMP.
Nonperturbative calculation of symmetry breaking in quantum field theory
Bender, Carl M.; Milton, Kimball A.
1996-01-01
A new version of the delta expansion is presented, which, unlike the conventional delta expansion, can be used to do nonperturbative calculations in a self-interacting scalar quantum field theory having broken symmetry. We calculate the expectation value of the scalar field to first order in delta, where delta is a measure of the degree of nonlinearity in the interaction term.
Dielectric response of periodic systems from quantum Monte Carlo calculations.
Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola
2005-11-11
We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.
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.
DEFF Research Database (Denmark)
van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet
2005-01-01
Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential...
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.
Energy Technology Data Exchange (ETDEWEB)
Guimaraes, F.B.
2002-03-07
In this work we describe neutron and proton induced reaction cross-sections for iron produced by the codes TNG and CEM95 in the 5 to 300 MeV energy range. TNG calculations cover the 5-90 MeV range, while CEM95 covers the 50-300 MeV high energy range. The two codes show some disagreements in the overlap energy range, both among themselves and with the experimental data, which are presently being addressed. The experimental data used are from NNDC and/or from LA150 NSE references. We also describe some developments for combining TNG and CEM95 into a new code called CETNG (Cascade Exciton TNG).
Directory of Open Access Journals (Sweden)
Humberto J. Domínguez
2014-01-01
Full Text Available Marine organisms are an increasingly important source of novel metabolites, some of which have already inspired or become new drugs. In addition, many of these molecules show a high degree of novelty from a structural and/or pharmacological point of view. Structure determination is generally achieved by the use of a variety of spectroscopic methods, among which NMR (nuclear magnetic resonance plays a major role and determination of the stereochemical relationships within every new molecule is generally the most challenging part in structural determination. In this communication, we have chosen okadaic acid as a model compound to perform a computational chemistry study to predict 1H and 13C NMR chemical shifts. The effect of two different solvents and conformation on the ability of DFT (density functional theory calculations to predict the correct stereoisomer has been studied.
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
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 ...
Many-body problem in quantum mechanics and quantum statistical mechanics
International Nuclear Information System (INIS)
Lee, T.D.; Yang, C.N.
1983-01-01
This is a progress report on some work concerning the quantum mechanical calculation of the fugacity coefficients b/sub l/ (which correspond to the classical cluster integrals) of a Bose, a Fermi, and a Boltzmann gas at low temperatures. A binary collision expansion method is developed which allows for the systematic calculation of b/sub l/ as expansions in powers of a/λ, where a represents the parameters of the dimensions of length that characterize the low-energy two-body collision and λ is the thermal wavelength. To any power of (a/λ) the calculation of any specific b/sub l/ is reduced to a finite number of quadratures. The method, therefore, is the low-temperature counterpart of the high-temperature expansion of b/sub l/
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
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.
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.
Two-body quantum mechanical problem on spheres
Shchepetilov, Alexey V.
2005-01-01
The quantum mechanical two-body problem with a central interaction on the sphere ${\\bf S}^{n}$ is considered. Using recent results in representation theory an ordinary differential equation for some energy levels is found. For several interactive potentials these energy levels are calculated in explicit form.
Quantum chemical investigation of mechanisms of silane oxidation
DEFF Research Database (Denmark)
Mader, Mary M.; Norrby, Per-Ola
2001-01-01
Several mechanisms for the peroxide oxidation of organosilanes to alcohols are compared by quantum chemical calculations, including solvation with the PCM method. Without doubt, the reaction proceeds via anionic, pentacoordinate silicate species, but a profound difference is found between in vacuo...
Quantum mechanical treatment of the shell-of-influence model
Energy Technology Data Exchange (ETDEWEB)
Matta, M L [Regional Engineering Coll., Kurukshetra (India). Dept. of Physics; Sukheeja, B D [Thapa Engineering Coll., Patiala (India). Dept. of Physics; Narchal, M L [Punjabi Univ., Patiala (India). Dept. of Physics
1975-10-01
A quantum mechanical treatment ignoring nuclear exchange interactions has been used to compute steady dynamic nuclear polarization in dilute paramagnetic crystals. The calculation assumes dipolar interaction of a paramagnetic ion with a large number of nuclear spins. The results are in rough agreement with the phenomenological model proposed by T.J. Schmugge and C.D. Jeffries (1965).
Parallel computer calculation of quantum spin lattices
International Nuclear Information System (INIS)
Lamarcq, J.
1998-01-01
Numerical simulation allows the theorists to convince themselves about the validity of the models they use. Particularly by simulating the spin lattices one can judge about the validity of a conjecture. Simulating a system defined by a large number of degrees of freedom requires highly sophisticated machines. This study deals with modelling the magnetic interactions between the ions of a crystal. Many exact results have been found for spin 1/2 systems but not for systems of other spins for which many simulation have been carried out. The interest for simulations has been renewed by the Haldane's conjecture stipulating the existence of a energy gap between the ground state and the first excited states of a spin 1 lattice. The existence of this gap has been experimentally demonstrated. This report contains the following four chapters: 1. Spin systems; 2. Calculation of eigenvalues; 3. Programming; 4. Parallel calculation
Calculations in external fields in quantum chromodynamics
International Nuclear Information System (INIS)
Novikov, V.A.; Shifman, M.A.; Vairshtejn, A.I.; Zakharov, V.I.
1983-01-01
The technique of calculation of operator expansion coefficients is reviewed. The main emphasis is put on gluon operators which appear in expansion of n-point functions induced by colourless quark currents. Two convenient schemes are discussed in detail: the abstract operator method and the method based on the Fock-Schwinger gauge for the vacuum gluon field. A large number of instructive examples important from the point of view of physical applications is considered
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...
Continuum variational and diffusion quantum Monte Carlo calculations
International Nuclear Information System (INIS)
Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P
2010-01-01
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)
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.
How to solve path integrals in quantum mechanics
International Nuclear Information System (INIS)
Grosche, C.
1994-10-01
A systematic classification of Feynman path integrals in quantum mechanics is presented and a table of solvable path integrals is given which reflects the progress made during the last 15 years, including, of course, the main contributions since the invention of the path integral by Feynman in 1942. An outline of the general theory is given which will serve as a quick reference for solving path integrals. Explicit formulae for the so-called basic path integrals are presented on which our general scheme to classify and calculate path integrals in quantum mechanics is based. (orig.)
The Misapplication of Probability Theory in Quantum Mechanics
Racicot, Ronald
2014-03-01
This article is a revision of two papers submitted to the APS in the past two and a half years. In these papers, arguments and proofs are summarized for the following: (1) The wrong conclusion by EPR that Quantum Mechanics is incomplete, perhaps requiring the addition of ``hidden variables'' for completion. Theorems that assume such ``hidden variables,'' such as Bell's theorem, are also wrong. (2) Quantum entanglement is not a realizable physical phenomenon and is based entirely on assuming a probability superposition model for quantum spin. Such a model directly violates conservation of angular momentum. (3) Simultaneous multiple-paths followed by a quantum particle traveling through space also cannot possibly exist. Besides violating Noether's theorem, the multiple-paths theory is based solely on probability calculations. Probability calculations by themselves cannot possibly represent simultaneous physically real events. None of the reviews of the submitted papers actually refuted the arguments and evidence that was presented. These analyses should therefore be carefully evaluated since the conclusions reached have such important impact in quantum mechanics and quantum information theory.
Quantum mechanical calculations on weakly interacting complexes
Heijmen, T.G.A.
1998-01-01
Symmetry-adapted perturbation theory (SAPT) has been applied to compute the intermolecular potential energy surfaces and the interaction-induced electrical properties of weakly interacting complexes. Asymptotic (large R) expressions have been derived for the contributions to the collision-induced
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).
Higher order energy transfer. Quantum electrodynamical calculations and graphical representation
International Nuclear Information System (INIS)
Jenkins, R.D.
2000-01-01
In Chapter 1, a novel method of calculating quantum electrodynamic amplitudes is formulated using combinatorial theory. This technique is used throughout instead of conventional time-ordered methods. A variety of hyperspaces are discussed to highlight isomorphism between a number of A generalisation of Pascal's triangle is shown to be beneficial in determining the form of hyperspace graphs. Chapter 2 describes laser assisted resonance energy transfer (LARET), a higher order perturbative contribution to the well-known process resonance energy transfer, accommodating an off resonance auxiliary laser field to stimulate the migration. Interest focuses on energy exchanges between two uncorrelated molecular species, as in a system where molecules are randomly oriented. Both phase-weighted and standard isotropic averaging are required for the calculations. Results are discussed in terms of a laser intensity-dependent mechanism. Identifying the applied field regime where LARET should prove experimentally significant, transfer rate increases of up to 30% are predicted. General results for three-center energy transfer are elucidated in chapter 3. Cooperative and accretive mechanistic pathways are identified with theory formulated to elicit their role in a variety of energy transfer phenomena and their relative dominance. In multichromophoric the interplay of such factors is analysed with regard to molecular architectures. The alignments and magnitudes of donor and acceptor transition moments and polarisabilities prove to have profound effects on achievable pooling efficiency for linear configurations. Also optimum configurations are offered. In ionic lattices, although both mechanisms play significant roles in pooling and cutting processes, only the accretive is responsible for sensitisation. The local, microscopic level results are used to gauge the lattice response, encompassing concentration and structural effects. (author)
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.
Advances in computational methods for Quantum Field Theory calculations
Ruijl, B.J.G.
2017-01-01
In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*
Quantum chemical calculations of using density functional theory ...
Indian Academy of Sciences (India)
K RACKESH JAWAHER
2018-02-15
Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...
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...
Quantum mechanical design of enzyme active sites.
Zhang, Xiyun; DeChancie, Jason; Gunaydin, Hakan; Chowdry, Arnab B; Clemente, Fernando R; Smith, Adam J T; Handel, T M; Houk, K N
2008-02-01
The design of active sites has been carried out using quantum mechanical calculations to predict the rate-determining transition state of a desired reaction in presence of the optimal arrangement of catalytic functional groups (theozyme). Eleven versatile reaction targets were chosen, including hydrolysis, dehydration, isomerization, aldol, and Diels-Alder reactions. For each of the targets, the predicted mechanism and the rate-determining transition state (TS) of the uncatalyzed reaction in water is presented. For the rate-determining TS, a catalytic site was designed using naturalistic catalytic units followed by an estimation of the rate acceleration provided by a reoptimization of the catalytic site. Finally, the geometries of the sites were compared to the X-ray structures of related natural enzymes. Recent advances in computational algorithms and power, coupled with successes in computational protein design, have provided a powerful context for undertaking such an endeavor. We propose that theozymes are excellent candidates to serve as the active site models for design processes.
Frictional lubricity enhanced by quantum mechanics.
Zanca, Tommaso; Pellegrini, Franco; Santoro, Giuseppe E; Tosatti, Erio
2018-04-03
The quantum motion of nuclei, generally ignored in the physics of sliding friction, can affect in an important manner the frictional dissipation of a light particle forced to slide in an optical lattice. The density matrix-calculated evolution of the quantum version of the basic Prandtl-Tomlinson model, describing the dragging by an external force of a point particle in a periodic potential, shows that purely classical friction predictions can be very wrong. The strongest quantum effect occurs not for weak but for strong periodic potentials, where barriers are high but energy levels in each well are discrete, and resonant Rabi or Landau-Zener tunneling to states in the nearest well can preempt classical stick-slip with nonnegligible efficiency, depending on the forcing speed. The resulting permeation of otherwise unsurmountable barriers is predicted to cause quantum lubricity, a phenomenon which we expect should be observable in the recently implemented sliding cold ion experiments.
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
Observations of the Ramsauer-Townsend effect in quaternionic quantum mechanics
Energy Technology Data Exchange (ETDEWEB)
Sobhani, Hadi [Damghan Branch, Islamic Azad University, Young Researchers and Elite Club, Damghan (Iran, Islamic Republic of); Hassanabadi, Hassan [Shahrood University of Technology, Physics Department (Iran, Islamic Republic of); Chung, Won Sang [Gyeongsang National University, Department of Physics and Research Institute of Natural Science, College of Natural Science, Jinju (Korea, Republic of)
2017-06-15
In this article, one of the well-known effects in quantum mechanics is addressed and also the extended form of quantum mechanics which is based on quaternions is presented. In the presence of this version of quantum mechanics the Ramsauer-Townsend effect has been investigated and the existence of this phenomenon is studied according to quaternionic calculations; results are presented by graphs. (orig.)
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
Quantum mechanics in an evolving Hilbert space
Artacho, Emilio; O'Regan, David D.
2017-03-01
Many basis sets for electronic structure calculations evolve with varying external parameters, such as moving atoms in dynamic simulations, giving rise to extra derivative terms in the dynamical equations. Here we revisit these derivatives in the context of differential geometry, thereby obtaining a more transparent formalization, and a geometrical perspective for better understanding the resulting equations. The effect of the evolution of the basis set within the spanned Hilbert space separates explicitly from the effect of the turning of the space itself when moving in parameter space, as the tangent space turns when moving in a curved space. New insights are obtained using familiar concepts in that context such as the Riemann curvature. The differential geometry is not strictly that for curved spaces as in general relativity, a more adequate mathematical framework being provided by fiber bundles. The language used here, however, will be restricted to tensors and basic quantum mechanics. The local gauge implied by a smoothly varying basis set readily connects with Berry's formalism for geometric phases. Generalized expressions for the Berry connection and curvature are obtained for a parameter-dependent occupied Hilbert space spanned by nonorthogonal Wannier functions. The formalism is applicable to basis sets made of atomic-like orbitals and also more adaptative moving basis functions (such as in methods using Wannier functions as intermediate or support bases), but should also apply to other situations in which nonorthogonal functions or related projectors should arise. The formalism is applied to the time-dependent quantum evolution of electrons for moving atoms. The geometric insights provided here allow us to propose new finite-difference time integrators, and also better understand those already proposed.
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...
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.)
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 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.)
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.)
Conservation laws in quantum mechanics on a Riemannian manifold
International Nuclear Information System (INIS)
Chepilko, N.M.
1992-01-01
In Refs. 1-5 the quantum dynamics of a particle on a Riemannian manifold V n is considered. The advantage of Ref. 5, in comparison with Refs. 1-4, is the fact that in it the differential-geometric character of the theory and the covariant definition (via the known Lagrangian of the particle) of the algebra of quantum-mechanical operators on V n are mutually consistent. However, in Ref. 5 the procedure for calculating the expectation values of operators from the known wave function of the particle is not discussed. In the authors view, this question is problematical and requires special study. The essence of the problem is that integration on a Riemannian manifold V n , unlike that of a Euclidean manifold R n , is uniquely defined only for scalars. For this reason, the calculation of the expectation value of, e.g., the operator of the momentum or angular momentum of a particle on V n is not defined in the usual sense. However, this circumstance was not taken into account by the authors of Refs. 1-4, in which quantum mechanics on a Riemannian manifold V n was studied. In this paper the author considers the conservation laws and a procedure for calculating observable quantities in the classical mechanics (Sec. 2) and quantum mechanics (Sec. 3) of a particle on V n . It is found that a key role here is played by the Killing vectors of the Riemannian manifold V n . It is shown that the proposed approach to the problem satisfies the correspondence principle for both the classical and the quantum mechanics of a particle on a Euclidean manifold R n
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.
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
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 ).
Student Ability to Distinguish between Superposition States and Mixed States in Quantum Mechanics
Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.
2015-01-01
Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the…
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.