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Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem. PMID:23642216

Hu, Hao; Liu, Haiyan

2013-05-30

2

A new computational method is proposed for ab initio quantum-mechanical\\/molecular-mechanical (QM\\/MM) molecular dynamics (MD) which is limited to time-independent thermodynamic analysis. The idea is to use the mass scaling method combined with multiple-time-scale (MTS) algorithm and an approximate QM\\/MM Hamiltonian derived from the first-order Rayleigh–Schrödinger perturbation theory (PT) in which the electronic polarization is neglected as a first approximation. If

Motoyuki Shiga; Masanori Tachikawa

2007-01-01

3

A method of combined quantum mechanics\\/molecular mechanics has been developed to model larger organometallic and metallobiochemical systems where neither quantum mechanics nor molecular mechanics, applied separately, can solve the problem. An electronically transparent interface, which allows charge transfers between the quantum and classical fragments, is devised and realized by employing a special iterative procedure of double (intrafragment and interfragment) self-consistent

Max Kangchien Leong

1997-01-01

4

A theoretical study of the molecular mechanism of the thymidylate synthase-catalyzed reaction has been carried out using hybrid quantum mechanics\\/molecular mechanics methods. We have examined all of the stationary points (reactants, intermediates, transition structures, and products) on the multidimensional potential energy surfaces for the multistep enzymatic process. The characterization of these relevant structures facilitates the gaining of insight into the

Natalia Kanaan; Sergio Martí; Vicent Moliner; Amnon Kohen

2007-01-01

5

Human immunodeficiency virus (HIV)-1 integrase (IN) is an attractive target for development of acquired immunodeficiency syndrome chemotherapy. In this study, conventional and coupled quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations of HIV-1 IN complexed with 5CITEP (IN-5CITEP) were carried out. In addition to differences in the bound position of 5CITEP, significant differences at the two levels of theory were observed in the metal coordination geometry and the areas involving residues 116-119 and 140-166. In the conventional MD simulation, the coordination of Mg(2+) was found to be a near-perfect octahedral geometry whereas a distorted octahedral complex was observed in QM/MM. All of the above reasons lead to a different pattern of protein-ligand salt link formation that was not observed in the classical MD simulation. Furthermore to provide a theoretical understanding of inhibition mechanisms of 5CITEP and its derivative (DKA), hybrid QM/MM MD simulations of the two complexes (IN-5CITEP and IN-DKA) have been performed. The results reveal that areas involving residues 60-68, 116-119, and 140-149 were substantially different among the two systems. The two systems show similar pattern of metal coordination geometry, i.e., a distorted octahedron. In IN-DKA, both OD1 and OD2 of Asp-64 coordinate the Mg(2+) in a monodentate fashion whereas only OD1 is chelated to the metal as observed in IN-5CITEP. The high potency of DKA as compared to 5CITEP is supported by a strong salt link formed between its carboxylate moiety and the ammonium group of Lys-159. Detailed comparisons between HIV-1 IN complexed with DKA and with 5CITEP provide information about ligand structure effects on protein-ligand interactions in particular with the Lys-159. This is useful for the design of new selective HIV-1 IN inhibitors. PMID:17693479

Nunthaboot, Nadtanet; Pianwanit, Somsak; Parasuk, Vudhichai; Ebalunode, Jerry O; Briggs, James M; Kokpol, Sirirat

2007-11-15

6

The vibrational absorption (IR) and vibrational circular dichroism (VCD) spectra of alanine dipeptide analog in water are directly calculated by Fourier transforming the time correlation functions of the electric and magnetic dipole moments, which are calculated using the dynamic partial charges and trajectory of the peptide generated from the quantum mechanical\\/molecular mechanical molecular dynamics simulations. The alanine dipeptide analog is

Seongeun Yang; Minhaeng Cho

2009-01-01

7

Biological applications of hybrid quantum mechanics/molecular mechanics calculation.

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 tRNA(Leu), 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. PMID:22536015

Kang, Jiyoung; Hagiwara, Yohsuke; Tateno, Masaru

2012-01-01

8

Hybrid quantum mechanical\\/molecular mechanical potentials have proved to be powerful tools for the simulation of many processes in condensed phase systems and, as a result, there is much current research into how they can be improved. An area of recent attention has been the inclusion of polarization effects on the atoms in the molecular mechanical region which have been shown

Martin J. Field

1997-01-01

9

The mechanism of hydrolysis of deprotonated methyl triphosphate (MTP) to methyl diphosphate (MDP) and inorganic phosphate\\u000a (Pi) in water clusters in the presence and absence of magnesium cations has been modeled. Modeling has been performed by the\\u000a effective fragment potential-based quantum mechanical\\/molecular mechanical method. The energies and energy derivatives in\\u000a the quantum subsystem including MTP, reacting water molecules, and Mg2+

A. V. Rogov; B. L. Grigorenko; A. V. Bochenkova; A. A. Granovskii; A. V. Nemukhin

2007-01-01

10

The annual production of 260 Gtonnes of oxygen, during the process of photosynthesis, sustains life on earth. Oxygen is produced in the thylakoid membranes of green-plant chloroplasts and the internal membranes of cyanobacteria by photocatalytic water oxidation at the oxygen-evolving complex (OEC) of photosystem II (PSII). Recent breakthroughs in X-ray crystallography and advances in quantum mechanics\\/ molecular mechanics (QM\\/MM) hybrid

Eduardo M Sproviero; José A Gascón; James P McEvoy; Gary W Brudvig; Victor S Batista

2007-01-01

11

The molecular modeling of structural forms of the green fluorescent protein (GFP) with the Ser65Thr single-site mutation was\\u000a performed by the quantum mechanics\\/molecular mechanics (QM\\/MM) method. Two model systems were constructed based on the crystallographic\\u000a structure from the Protein Data Bank (PDB entry code 1EMA.) The model systems differ in the initial protonation state of the\\u000a side chain of the

B. L. Grigorenko; I. V. Polyakov; A. P. Savitskii; A. V. Nemukhina

2010-01-01

12

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state. PMID:24006973

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

13

NASA Astrophysics Data System (ADS)

A quantum mechanical/molecular mechanical aerosol model is developed to describe the interaction between gas phase molecules and atmospheric particles. The model enables the calculation of interaction energies and time-dependent properties. We use the model to investigate how a succinic acid molecule interacts with an aqueous particle. We show how the interaction energies and linear response properties (excitation energies, transition moments, and polarizabilities) depend on the distance between aerosol particle and molecule and on their relative orientation. The results are compared with those obtained previously using a dielectric continuum model [Sloth et al., J. Phys. Chem. (submitted)].

Sloth, Marianne; Bilde, Merete; Mikkelsen, Kurt V.

2003-06-01

14

We use quantum mechanics/molecular mechanics simulations to study the cleavage of the ribonucleic acid (RNA) backbone catalyzed by ribonuclease H. This protein is a prototypical member of a large family of enzymes that use two-metal catalysis to process nucleic acids. By combining Hamiltonian replica exchange with a finite-temperature string method, we calculate the free energy surface underlying the RNA-cleavage reaction and characterize its mechanism. We find that the reaction proceeds in two steps. In a first step, catalyzed primarily by magnesium ion A and its ligands, a water molecule attacks the scissile phosphate. Consistent with thiol-substitution experiments, a water proton is transferred to the downstream phosphate group. The transient phosphorane formed as a result of this nucleophilic attack decays by breaking the bond between the phosphate and the ribose oxygen. In the resulting intermediate, the dissociated but unprotonated leaving group forms an alkoxide coordinated to magnesium ion B. In a second step, the reaction is completed by protonation of the leaving group, with a neutral Asp132 as a likely proton donor. The overall reaction barrier of ?15 kcal mol(-1), encountered in the first step, together with the cost of protonating Asp132, is consistent with the slow measured rate of ?1-100/min. The two-step mechanism is also consistent with the bell-shaped pH dependence of the reaction rate. The nonmonotonic relative motion of the magnesium ions along the reaction pathway agrees with X-ray crystal structures. Proton-transfer reactions and changes in the metal ion coordination emerge as central factors in the RNA-cleavage reaction. PMID:21539371

Rosta, Edina; Nowotny, Marcin; Yang, Wei; Hummer, Gerhard

2011-06-15

15

The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term. PMID:21942911

Ibrahim, Mahmoud A A

2011-10-24

16

NASA Astrophysics Data System (ADS)

A fast and accurate Quantum Mechanics/Molecular Mechanics method is described for thermodynamic simulation of solutes (or active sites in flexible molecules) in polar environments. The solute is described quantum mechanically and is held fixed during averaging over solvent configurations, which are described by Molecular Mechanics. Quantum calculations during simulation are replaced by the evaluation of the response of the solute to the long range electric field of the solvent, using precalculated generalized electric moments and polarizabilities. This results in huge decrease of computational time without affecting the accuracy of the QM/MM results. Implementation in a Monte Carlo program accelerated the simulations of guanine and the phenylalanine dipeptide in TIP3P water by over four orders of magnitude. Polarizability is essential for accuracy. Its inclusion decreases the average signed energy error and its standard deviation from 5.69 to 0.003 and 1.22 to 0.013 kcal/mol, respectively, for the dipeptide. Hyperpolarizability contributions are insignificant.

Janowski, Tomasz; Wolinski, Krzysztof; Pulay, Peter

2012-03-01

17

. ?The accurate modeling of biological processes presents major computational difficulties owing to the inherent complexity\\u000a of the macromolecular systems of interest. Simulations of biochemical reactivity tend to require highly computationally intensive\\u000a quantum mechanical methods, but localized chemical effects tend to depend significantly on properties of the extended biological\\u000a environment – a regime far more readily examined with lower-level classical empirical

M. M. Hurley; J. B. Wright; G. H. Lushington; W. E. White

2003-01-01

18

The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical\\/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in

Haiyan Liu; Zhenyu Lu; G. Andrés Cisneros; Weitao Yang

2004-01-01

19

Angiotensin-converting enzyme (ACE) is an important zinc-dependent hydrolase responsible for converting the inactive angiotensin I to the vasoconstrictor angiotensin II and for inactivating the vasodilator bradykinin. However, the substrate binding mode of ACE has not been completely understood. In this work, we propose a model for an ACE Michaelis complex based on two known X-ray structures of inhibitor-enzyme complexes. Specifically, the human testis angiotensin-converting enzyme (tACE) complexed with two clinic drugs were first investigated using a combined quantum mechanical and molecular mechanical (QM/MM) approach. The structural parameters obtained from the 550 ps molecular dynamics simulations are in excellent agreement with the X-ray structures, validating the QM/MM approach. Based on these structures, a model for the Michaelis complex was proposed and simulated using the same computational protocol. Implications to ACE catalysis are discussed. PMID:21520937

Wang, Xuemei; Wu, Shanshan; Xu, Dingguo; Xie, Daiqian; Guo, Hua

2011-05-23

20

The theory of a hybrid quantum mechanics\\/molecular mechanics (QM\\/MM) approach for gauge-origin independent calculations of the molecular magnetizability using Hartree–Fock or Density Functional Theory is presented. The method is applied to liquid water using configurations generated from classical Molecular Dynamics simulation to calculate the statistical averaged magnetizability. Based on a comparison with experimental data, treating only one water molecule quantum

Kestutis Aidas; Jacob Kongsted; Christian B. Nielsen; Kurt V. Mikkelsen; Ove Christiansen; Kenneth Ruud

2007-01-01

21

NASA Astrophysics Data System (ADS)

Quantum mechanical/molecular mechanical (QM/MM) free energy calculation presents a significant challenge due to an excessive number of QM calculations. A useful approach for reducing the computational cost is that based on the mean field approximation to the QM subsystem. Here, we describe such a mean-field QM/MM theory for electronically polarizable systems by starting from the Hartree product ansatz for the total system and invoking a variational principle of free energy. The MM part is then recast to a classical polarizable model by introducing the charge response kernel. Numerical test shows that the potential of mean force (PMF) thus obtained agrees quantitatively with that obtained from a direct QM/MM calculation, indicating the utility of self-consistent mean-field approximation. Next, we apply the obtained method to prototypical reactions in several qualitatively different solvents and make a systematic comparison of polarization effects. The results show that in aqueous solution the PMF does not depend very much on the water models employed, while in nonaqueous solutions the PMF is significantly affected by explicit polarization. For example, the free energy barrier for a phosphoryl dissociation reaction in acetone and cyclohexane is found to increase by more than 10 kcal/mol when switching the solvent model from an empirical to explicitly polarizable one. The reason for this is discussed based on the parametrization of empirical nonpolarizable models.

Nakano, Hiroshi; Yamamoto, Takeshi

2012-04-01

22

Coupled quantum mechanical\\/molecular mechanical (QM\\/MM) calculations were used to study the effects of large defects and cracks on the mechanical properties of carbon nanotubes and graphene sheets. The semi-empirical method PM3 was used to treat the QM subdomains and a Tersoff-Brenner potential was used for the molecular mechanics; some of the QM calculations were also done using density functional theory

Roopam Khare; Steven L. Mielke; Jeffrey T. Paci; Sulin Zhang; Roberto Ballarini; George C. Schatz; Ted Belytschko

2007-01-01

23

We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM\\/MM) calculations, mutual polarization within the QM\\/MM Hamiltonian can be obtained. We present the mathematical formulation and

P. K. Biswas; Valentin Gogonea

2008-01-01

24

We studied the energetics of the closed-ring mechanism of the acid-catalysed dehydration of D-fructose to 5-hydroxymethylfurfural (HMF) by carrying out canonical ensemble free-energy calculations using bias-sampling, hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics simulations with explicit water solvent at 363 K. The quantum mechanical calculations are performed at the PM3 theory level. We find that the reaction proceeds via intramolecular proton and hydride transfers. Solvent dynamics effects are analysed, and we show that the activation energy for the hydride transfers is due to re-organization of the polar solvent environment. We also find that in some instances intramolecular proton transfer is facilitated by mediating water, whereas in others the presence of quantum mechanical water has no effect. From a micro-kinetic point of view, we find that the rate-determining step of the reaction involves a hydride transfer prior to the third dehydration step, requiring an activation free energy of 31.8 kcal/mol, and the respective rate is found in good agreement with reported experimental values in zeolites. Thermodynamically, the reaction is exothermic by ?F=20.5kcal/mol.

Caratzoulas, S.; Vlachos, Dion G.

2011-01-01

25

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

Ferrer, Silvia; Ruiz-Pernía, Javier; Martí, Sergio; Moliner, Vicent; Tuńón, Ińaki; Bertrán, Juan; Andrés, Juan

2011-01-01

26

NASA Astrophysics Data System (ADS)

We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First, technical aspects of the methodology are reviewed, including the hybrid density functional theory (DFT) methods that are typically employed for the QM aspect of the calculations, and various approaches to defining the interface between the QM and MM regions in QM/MM approaches. The modeling of the enzymatic catalytic cycle for three examples—methane monooxygenase, cytochrome P450, and triose phosphate isomerase—are discussed in some depth, followed by a brief summary of other systems that have been investigated by ab initio methods over the past several years. Finally, a discussion of the qualitative and quantitative conclusions concerning enzymatic catalysis that are available from modern ab initio approaches is presented, followed by a conclusion briefly summarizing future prospects.

Friesner, Richard A.; Guallar, Victor

2005-05-01

27

A complete cycle of chemical transformations for the serine protease prototype reaction is modeled following calculations with the flexible effective fragment quantum mechanical\\/molecular mechanical (QM\\/MM) method. The initial molecular model is based on the crystal structure of the trypsin–bovine pancreatic trypsin inhibitor complex including all atoms of the enzyme within approximately 15–18 Ĺ of the oxygen center O ? of the

Alexander V. Nemukhin; Bella L. Grigorenko; Alexander V. Rogov; Igor A. Topol; Stanley K. Burt

2004-01-01

28

Â Hybrid quantum mechanical/molecular mechanical simulation methods Â Solvent shielding Â Poisson the reaction of interest, adequate treatment of the solvent is essential. Solvent can play a direct role by interacting with the QM region, and it can play an indirect one by shielding MM groups and stabilizing

Dinner, Aaron

29

We review theoretical attempts to model the chemical insertion reactions of nucleoside triphosphates catalyzed by the nucleic acid polymerases using combined quantum mechanical/molecular mechanical methodology. Due to an existing excellent database of high-resolution X-ray crystal structures, the DNA polymerase ? system serves as a useful template for discussion and comparison. The convergence of structures of high-quality complexes and continued developments of theoretical techniques suggest a bright future for understanding the global features of nucleic acid polymerization. PMID:25458356

Perera, Lalith; Beard, William A; Pedersen, Lee G; Wilson, Samuel H

2014-01-01

30

Over the past several years, rapid advances in computational hardware, quantum chemical methods, and mixed quantum mechanics\\/molecular mechanics (QM\\/MM) techniques have made it possible to model accurately the interaction of ligands with metal-containing proteins at an atomic level of detail. In this paper, we describe the application of our computational methodology, based on density functional (DFT) quantum chemical methods, to

Richard A. Friesner; Mu-Hyun Baik; Benjamin F. Gherman; Victor Guallar; Maria E. Wirstam; Robert B. Murphy; Stephen J. Lippard

2003-01-01

31

This work presents a hybrid ab initio quantum mechanical/molecular mechanical simulation at the RI-MP2 level of theory investigating the hydrolysis process of arsenic(III), ultimately leading to arsenous acid (H3AsO3). A newly implemented dissociative water model has been applied to treat the interactions in the classical region, which is capable of describing non-neutral water species such as hydroxide and oxonium ions. Three stages of hydrolysis have been observed during the simulation and besides profound dynamical considerations, detailed insights into structural changes and atomic partial charge shifts are presented. In particular, the geometrical properties of H-bonds involved in each of the three proton transfer events and subsequent proton hopping reactions are discussed. A Laguerre tessellation analysis has been employed to estimate the molecular volume of H3AsO3. Estimations of pKa values of the arsenic(III)-aquo-complexes have been obtained at the G4 and CBS-Q//B3 levels of theory using a thermodynamic cycle, whereas rate constants for the final hydrolysis step have been determined via reaction path optimization and transition state theory. Newly recorded Fourier transform infrared (FT-IR) spectroscopy measurements have been compared to power spectra obtained from the simulation data, confirming its quality. The simulation findings, as well as results from computational spectroscopic calculations utilizing the PT2-VSCF methodology, proved valuable for the interpretation of the experimental FT-IR data, elucidating the particularities of the strongly observed IR Raman noncoincidence effect. PMID:25157412

Canaval, Lorenz R; Lutz, Oliver M D; Weiss, Alexander K H; Huck, Christian W; Hofer, Thomas S

2014-11-17

32

To elucidate enzyme catalysis through computer simulation, a prerequisite is to reliably compute free energy barriers for both enzyme and solution reactions. By employing on-the-fly Born-Oppenheimer molecular dynamics simulations with the ab initio quantum mechanical/molecular mechanical approach and the umbrella sampling method, we have determined free energy profiles for the methyl-transfer reaction catalyzed by the histone lysine methyltransferase SET7/9 and its corresponding uncatalyzed reaction in aqueous solution, respectively. Our calculated activation free energy barrier for the enzyme catalyzed reaction is 22.5 kcal/mol, which agrees very well with the experimental value of 20.9 kcal/mol. The difference in potential of mean force between a corresponding prereaction state and the transition state for the solution reaction is computed to be 30.9 kcal/mol. Thus, our simulations indicate that the enzyme SET7/9 plays an essential catalytic role in significantly lowering the barrier for the methyl-transfer reaction step. For the reaction in solution, it is found that the hydrogen bond network near the reaction center undergoes a significant change, and there is a strong shift in electrostatic field from the prereaction state to the transition state, whereas for the enzyme reaction, such an effect is much smaller and the enzyme SET7/9 is found to provide a preorganized electrostatic environment to facilitate the methyl-transfer reaction. Meanwhile, we find that the transition state in the enzyme reaction is a little more dissociative than that in solution. PMID:17388541

Wang, Shenglong; Hu, Po; Zhang, Yingkai

2007-04-12

33

Endonucleases, such as the restriction enzyme EcoRV, cleave the DNA backbone at a specific recognition sequence. We have investigated the catalytic mechanism of backbone phosphodiester hydrolysis by the restriction enzyme EcoRV by means of hybrid quantum mechanical/molecular mechanical calculations. An exhaustive computation of different reaction pathways is performed, thus generating a network of pathways. Comparison of the computed (AM1d/MM) enzymatic reaction pathways with an analogous mechanism for small-molecule model systems [AM1/d and B3LYP/6-31++G(d,p)] reveals that the transition barriers for associative hydrolysis, which is more probable in the model systems, are not lowered by the enzyme. Instead, a reaction mechanism which has mostly dissociative character is more likely. The protein environment is tuned to significantly electrostatically stabilize the transition state structures. The direct catalytic impact of essential residues is determined: The magnesium metal ion activates a water molecule, thus facilitating protonation of the leaving group. A reduction of the coordination number of the magnesium metal ion from six to four upon the positioning of the attacking water molecule explains why larger metal ions, such as calcium, are not catalytically active. The nucleophile is generated by the transfer of a proton from the attacking water molecule to a carboxylic oxygen atom of aspartate 90. The catalytic effect of lysine 92 involves proper positioning of the scissile phosphate group and, more importantly, stabilization of the metaphosphate intermediate in an orientation optimal for attack of the nucleophile. PMID:19678693

Imhof, Petra; Fischer, Stefan; Smith, Jeremy C

2009-09-29

34

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Mřller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Li, Hui, E-mail: hli4@unl.edu [Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588 (United States)] [Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588 (United States)

2014-05-07

35

Three possible mechanisms for the reactions catalyzed by triosephosphate isomerase (TIM) have been studied by the combined quantum mechanical\\/molecular mechanical (QM\\/MM) approach at a number of QM levels including AM1, AM1 with specific reaction parameters (SRP), and B3LYP\\/6-31+G(d,p). The comparison of the various QM levels is used to verify the adequacy of our recent B3LYP\\/MM analysis of the reaction mechanism

Qiang Cui; Martin Karplus

2002-01-01

36

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

Zeng Xiancheng; Hu Hao; Hu Xiangqian; Cohen, Aron J.; Yang Weitao [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)

2008-03-28

37

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 ?-alanine, using the M06-2X or ?B97X-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. PMID:25321186

Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan

2014-10-30

38

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.

Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)

2009-04-28

39

In this work we have investigated the first hyperpolarizability of pNA in 1,4-dioxane solution using a quantum mechanics/molecular mechanics (QM/MM) model. The particular model adopted is the recently developed discrete solvent reaction field (DRF) model. The DRF model is a polarizable QM/MM model in which the QM part is treated using time-dependent density-functional theory and local-field effects are incorporated. This allows for direct computation of molecular effective properties which can be compared with experimental results. The solvation shift for the first hyperpolarizability is calculated to be 30% which is in good agreement with the experimental results. However, the calculated values, both in the gas phase and in solution, are by a factor of 2 larger than the experimental ones. This is in contrast to the calculation of the first hyperpolarizability for several small molecules in the gas phase where fair agreement is found with experimental. The inclusion of local-field effects in the calculations was found to be crucial and neglecting them led to results which are significantly larger. To test the DRF model the refractive index of liquid 1,4-dioxane was also calculated and found to be in good agreement with experiment. PMID:16229570

Jensen, Lasse; van Duijnen, Piet Th

2005-08-15

40

The hepatitis delta virus (HDV) ribozyme catalyzes a self-cleavage reaction using a combination of nucleobase and metal ion catalysis. Both divalent and monovalent ions can catalyze this reaction, although the rate is slower with monovalent ions alone. Herein, we use quantum mechanical/molecular mechanical (QM/MM) free energy simulations to investigate the mechanism of this ribozyme and to elucidate the roles of the catalytic metal ion. With Mg2+ at the catalytic site, the self-cleavage mechanism is observed to be concerted with a phosphorane-like transition state and a free energy barrier of ?13 kcal/mol, consistent with free energy barrier values extrapolated from experimental studies. With Na+ at the catalytic site, the mechanism is observed to be sequential, passing through a phosphorane intermediate, with free energy barriers of 2–4 kcal/mol for both steps; moreover, proton transfer from the exocyclic amine of protonated C75 to the nonbridging oxygen of the scissile phosphate occurs to stabilize the phosphorane intermediate in the sequential mechanism. To explain the slower rate observed experimentally with monovalent ions, we hypothesize that the activation of the O2? nucleophile by deprotonation and orientation is less favorable with Na+ ions than with Mg2+ ions. To explore this hypothesis, we experimentally measure the pKa of O2? by kinetic and NMR methods and find it to be lower in the presence of divalent ions rather than only monovalent ions. The combined theoretical and experimental results indicate that the catalytic Mg2+ ion may play three key roles: assisting in the activation of the O2? nucleophile, acidifying the general acid C75, and stabilizing the nonbridging oxygen to prevent proton transfer to it. PMID:24383543

2015-01-01

41

We present a gauge-origin independent method for the calculation of nuclear magnetic shielding tensors of molecules in a structured and polarizable environment. The method is based on a combination of density functional theory (DFT) or Hartree-Fock wave functions with molecular mechanics. The method is unique in the sense that it includes three important properties that need to be fulfilled in

Jacob Kongsted; Christian B. Nielsen; Kurt V. Mikkelsen; Ove Christiansen; Kenneth Ruud

2007-01-01

42

We report a combined quantum mechanical/molecular mechanical (QM/MM) study of the effect of mutations of the Phe434 residue in the active site of cyclohexanone monooxygenase (CHMO) on its enantioselectivity toward 4-hydroxycyclohexanone. In terms of our previously established model of the enzymatic Baeyer-Villiger reaction, enantioselectivity is governed by the preference toward the equatorial ((S)-selectivity) or axial ((R)-selectivity) conformation of the substituent at the C4 carbon atom of the cyclohexanone ring in the Criegee intermediate and the subsequent rate-limiting transition state for migration (TS2). We assess the enantiopreference by locating all relevant TS2 structures at the QM/MM level. In the wild-type enzyme we find that the axial conformation is energetically slightly more stable, thus leading to a small excess of (R)-product. In the Phe434Ser mutant, there is a hydrogen bond between the serine side chain and the equatorial substrate hydroxyl group that is retained during the whole reaction, and hence there is pronounced reverse (S)-enantioselectivity. Another mutant, Phe434Ile, is shown to preserve and enhance the (R)-selectivity. All these findings are in accordance with experiment. The QM/MM calculations allow us to explain the effect of point mutations on CHMO enantioselectivity for the first time at the molecular level by an analysis of the specific interactions between substrate and active-site environment in the TS2 structures that satisfy the basic stereoelectronic requirement of anti-periplanarity for the migrating ?-bond. PMID:23600847

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

2013-05-01

43

A two-step procedure for the determination of reaction paths in enzyme systems is presented. This procedure combines two chain-of-states methods: a quantum mechanical\\/molecular mechanical (QM\\/MM) implementation of the nudged elastic band (NEB) method and a second order parallel path optimizer method both recently developed in our laboratory. In the first step, a reaction path determination is performed with the NEB

G. Andrés Cisneros; Haiyan Liu; Zhenyu Lu; Weitao Yang

2005-01-01

44

A new hybrid quantum mechanical\\/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride\\/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density

Richard A. Bryce; Mark A. Vincent; Nathaniel O. J. Malcolm; Ian H. Hillier; Neil A. Burton

1998-01-01

45

A new hybrid quantum mechanical\\/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride\\/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water–water and fluoride–water interactions are derived, with the fluoride anion being described by density

Richard A. Bryce; Mark A. Vincent; Nathaniel O. J. Malcolm; Ian H. Hillier; Neil A. Burton

1998-01-01

46

The present work addresses the solvatochromic shift of phenol blue (PB) dye. For this purpose the results of Car-Parrinello molecular dynamics (CPMD) simulations for PB in gas phase are compared with results obtained for PB in water from CPMD hybrid quantum mechanics-molecular mechanics (CPMD-QM\\/MM) calculations. The absorption spectra were obtained using the intermediate neglect of differential overlap\\/spectroscopic-configuration interaction (INDO\\/CIS) method

N. Arul Murugan; Prakash Chandra Jha; Z. Rinkevicius; Kenneth Ruud; Hans Gren

2010-01-01

47

A combination of the polarizable continuum model (PCM) and the hybrid quantum mechanics\\/molecular mechanics (QM\\/MM) methodology, PCM-MM\\/QM, is used to include the solute electronic polarization and then study the solvent effects on the low-lying n-->pi* excitation energy and the 15N nuclear magnetic shielding of pyrazine and pyridazine in aqueous environment. The results obtained with PCM-MM\\/QM are compared with two other

Vinícius Manzoni; Marcelo L. Lyra; Kaline Coutinho; Sylvio Canuto

2011-01-01

48

Two new techniques for modeling chemical processes in condensed phases with combined quantum mechanical and molecular mechanical (QM\\/MM) potentials are introduced and tested on small, model compounds. The first technique, the double link atom (DLA) method, is an extension of the traditional, single link atom (SLA) method to avoid some of the problems with the latter method. These problems are

Debananda Das; Kirsten P. Eurenius; Eric M. Billings; Paul Sherwood; David C. Chatfield; Bernard R. Brooks

2002-01-01

49

Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics Frauke of the complexes are predicted (the "docking" problem) as well as in how the free energy is calculated from)solvation during the binding process.3 Typically, binding free energies calculated with these methods have average

GrĂ¤ter, Frauke

50

In the last several decades, significant efforts have been conducted to understand the fundamental reactivity of glucose derived from plant biomass in various chemical environments for conversion to renewable fuels and chemicals. For reactions of glucose in water, it is known that inorganic salts naturally present in biomass alter the product distribution in various deconstruction processes. However, the molecular-level interactions of alkali metal ions and glucose are unknown. These interactions are of physiological interest as well, for example, as they relate to cation-glucose cotransport. Here, we employ quantum mechanics (QM) to understand the interaction of a prevalent alkali metal, sodium, with glucose from a structural and thermodynamic perspective. The effect on ?-glucose is subtle: a sodium ion perturbs bond lengths and atomic partial charges less than rotating a hydroxymethyl group. In contrast, the presence of a sodium ion significantly perturbs the partial charges of ?-glucose anomeric and ring oxygens. Molecular dynamics (MD) simulations provide dynamic sampling in explicit water, and both the QM and the MD results show that sodium ions associate at many positions with respect to glucose with reasonably equivalent propensity. This promiscuous binding nature of Na(+) suggests that computational studies of glucose reactions in the presence of inorganic salts need to ensure thorough sampling of the cation positions, in addition to sampling glucose rotamers. The effect of NaCl on the relative populations of the anomers is experimentally quantified with light polarimetry. These results support the computational findings that Na(+) interacts similarly with ?- and ?-glucose. PMID:24308866

Mayes, Heather B; Tian, Jianhui; Nolte, Michael W; Shanks, Brent H; Beckham, Gregg T; Gnanakaran, S; Broadbelt, Linda J

2014-02-27

51

Over the past several years, rapid advances in computational hardware, quantum chemical methods, and mixed quantum mechanics/molecular mechanics (QM/MM) techniques have made it possible to model accurately the interaction of ligands with metal-containing proteins at an atomic level of detail. In this paper, we describe the application of our computational methodology, based on density functional (DFT) quantum chemical methods, to two diiron-containing proteins that interact with dioxygen: methane monooxygenase (MMO) and hemerythrin (Hr). Although the active sites are structurally related, the biological function differs substantially. MMO is an enzyme found in methanotrophic bacteria and hydroxylates aliphatic C-H bonds, whereas Hr is a carrier protein for dioxygen used by a number of marine invertebrates. Quantitative descriptions of the structures and energetics of key intermediates and transition states involved in the reaction with dioxygen are provided, allowing their mechanisms to be compared and contrasted in detail. An in-depth understanding of how the chemical identity of the first ligand coordination shell, structural features, electrostatic and van der Waals interactions of more distant shells control ligand binding and reactive chemistry is provided, affording a systematic analysis of how iron-containing proteins process dioxygen. Extensive contact with experiment is made in both systems, and a remarkable degree of accuracy and robustness of the calculations is obtained from both a qualitative and quantitative perspective.

Friesner, Richard A.(Columbia University) [Columbia University; Baik, Mu-Hyun (Columbia University) [Columbia University; Gherman, Benjamin F.(Columbia University) [Columbia University; Guallar, Victor (Washington University) [Washington University; Wirstam, Maria E.(1836) [1836; Murphy, Robert B.(Schrodinger Inc) [Schrodinger Inc; Lippard, Stephen J.(Massachusetts Institute of Technology) [Massachusetts Institute of Technology

2003-03-01

52

The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics, People's Republic of China ABSTRACT The coordination of the magnesium ion in proteins by triphosphates conversion. For example, in Ras the magnesium ion contributes to the catalysis of GTP hydrolysis

Gerwert, Klaus

53

In higher eukaryotes, a variety of proteins are post-translationally modified by adding O-linked N-acetylglucosamine (GlcNAc) residue to serine or threonine residues. Misregulation of O-GlcNAcylation is linked to a wide variety of diseases, such as diabetes, cancer, and neurodegenerative diseases, including Alzheimer's disease. GlcNAc transfer is catalyzed by an inverting glycosyltransferase O-GlcNAc transferase (uridine diphospho-N-acetylglucosamine:polypeptide ?-N-acetylaminyltransferase, OGT) that belongs to the GT-B superfamily. The catalytic mechanism of this metal-independent glycosyltransferase is of primary importance and is investigated here using QM(DFT)/MM methods. The structural model of the reaction site used in this paper is based on the crystal structures of OGT. The entire enzyme-substrate system was partitioned into two different subsystems: the QM subsystem containing 198 atoms, and the MM region containing 11,326 atoms. The catalytic mechanism was monitored by means of three two-dimensional potential energy maps calculated as a function of three predefined reaction coordinates at different levels of theory. These potential energy surfaces revealed the existence of a concerted S(N)2-like mechanism, in which a nucleophilic attack by O(Ser), facilitated by proton transfer to the catalytic base, and the dissociation of the leaving group occur almost simultaneously. The transition state for the proposed reaction mechanism at the MPW1K level was located at C1-O(Ser) = 1.92 Ĺ and C1-O1 = 3.11 Ĺ. The activation energy for this passage was estimated to be ~20 kcal mol(-1). These calculations also identified, for the first time for glycosyltransferases, the substrate-assisted mechanism in which the N-acetamino group of the donor participates in the catalytic mechanism. PMID:22928765

Tvaroška, Igor; Kozmon, Stanislav; Wimmerová, Michaela; Ko?a, Jaroslav

2012-09-19

54

The glmS ribozyme catalyzes a self-cleavage reaction at the phosphodiester bond between residues A-1 and G1. This reaction is thought to occur by an acid-base mechanism involving the glucosamine-6-phosphate cofactor and G40 residue. Herein quantum mechanical/molecular mechanical free energy simulations and pKa calculations, as well as experimental measurements of the rate constant for self-cleavage, are utilized to elucidate the mechanism, particularly the role of G40. Our calculations suggest that an external base deprotonates either G40(N1) or possibly A-1(O2'), which would be followed by proton transfer from G40(N1) to A-1(O2'). After this initial deprotonation, A-1(O2') starts attacking the phosphate as a hydroxyl group, which is hydrogen-bonded to deprotonated G40, concurrent with G40(N1) moving closer to the hydroxyl group and directing the in-line attack. Proton transfer from A-1(O2') to G40 is concomitant with attack of the scissile phosphate, followed by the remainder of the cleavage reaction. A mechanism in which an external base does not participate, but rather the proton transfers from A-1(O2') to a nonbridging oxygen during nucleophilic attack, was also considered but deemed to be less likely due to its higher effective free energy barrier. The calculated rate constant for the favored mechanism is in agreement with the experimental rate constant measured at biological Mg(2+) ion concentration. According to these calculations, catalysis is optimal when G40 has an elevated pKa rather than a pKa shifted toward neutrality, although a balance among the pKa's of A-1, G40, and the nonbridging oxygen is essential. These results have general implications, as the hammerhead, hairpin, and twister ribozymes have guanines at a similar position as G40. PMID:25526516

Zhang, Sixue; Ganguly, Abir; Goyal, Puja; Bingaman, Jamie L; Bevilacqua, Philip C; Hammes-Schiffer, Sharon

2015-01-21

55

NASA Astrophysics Data System (ADS)

The fragment-based hybrid many-body interaction (HMBI) model provides a computationally affordable means of applying electronic structure wavefunction methods to molecular crystals. It combines a quantum mechanical treatment of individual molecules in the unit cell and their short-range pairwise interactions with a polarizable molecular mechanics force-field treatment of long-range and many-body interactions. Here, we report the implementation of analytic nuclear gradients for the periodic model to enable full relaxation of both the atomic positions and crystal lattice parameters. Using a set of five, chemically diverse molecular crystals, we compare the quality of the HMBI MP2/aug-cc-pVDZ-level structures with those obtained from dispersion-corrected periodic density functional theory, B3LYP-D*, and from the Amoeba polarizable force field. The MP2-level structures largely agree with the experimental lattice parameters to within 2%, and the root-mean-square deviations in the atomic coordinates are less than 0.2 Ĺ. These MP2 structures are almost as good as those predicted from periodic B3LYP-D*/TZP and are significantly better than those obtained with B3LYP-D*/6-31G(d,p) or with the Amoeba force field.

Nanda, Kaushik D.; Beran, Gregory J. O.

2012-11-01

56

AlkB repair enzymes are important nonheme iron enzymes that catalyse the demethylation of alkylated DNA bases in humans, which is a vital reaction in the body that heals externally damaged DNA bases. Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N1-methyladenine fragment by AlkB repair enzymes. Firstly, the initial modelling identified the oxygen binding site of the enzyme. Secondly, the oxygen activation mechanism was investigated and a novel pathway was found, whereby the catalytically active iron(IV)–oxo intermediate in the catalytic cycle undergoes an initial isomerisation assisted by an Arg residue in the substrate binding pocket, which then brings the oxo group in close contact with the methyl group of the alkylated DNA base. This enables a subsequent rate-determining hydrogen-atom abstraction on competitive ?-and ?-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained. PMID:24339041

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

2014-01-01

57

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s C?–H group to the NAD+ cofactor with concomitant formation of a C?=NH2 + Schiff base with a barrier of 90.6 kJ mol?1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the C?=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the ?-amine at the C?-position. This is then followed by cleavage and loss of the ?-NH2 group to give the ?1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934

Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.

2012-01-01

58

The applicability of combined quantum mechanics/molecular mechanics (QM/MM) methods for the calculation of absolute binding free energies of conserved water molecules in protein/ligand complexes is demonstrated. Here, we apply QM/MM Monte Carlo simulations to investigate binding of water molecules to influenza neuraminidase. We investigate five different complexes, including those with the drugs oseltamivir and peramivir. We investigate water molecules in two different environments, one more hydrophobic and one hydrophilic. We calculate the free-energy change for perturbation of a QM to MM representation of the bound water molecule. The calculations are performed at the BLYP/aVDZ (QM) and TIP4P (MM) levels of theory, which we have previously demonstrated to be consistent with one another for QM/MM modeling. The results show that the QM to MM perturbation is significant in both environments (greater than 1 kcal mol(-1)) and larger in the more hydrophilic site. Comparison with the same perturbation in bulk water shows that this makes a contribution to binding. The results quantify how electronic polarization differences in different environments affect binding affinity and also demonstrate that extensive, converged QM/MM free-energy simulations, with good levels of QM theory, are now practical for protein/ligand complexes. PMID:25340313

Woods, Christopher J; Shaw, Katherine E; Mulholland, Adrian J

2014-11-01

59

Cytochrome P450 NO reductase is an unusual member of the cytochrome P450 superfamily. It catalyzes the reduction of nitric oxide to nitrous oxide. The reaction intermediates were studied in detail by a combination of experimental and computational methods. They have been characterized experimentally by UV/Vis, EPR, Mössbauer, and MCD spectroscopy. In conjunction with quantum mechanics/molecular mechanics (QM/MM) calculations, we sought to characterize the resting state and the two detectable intermediates in detail and to elucidate the nature of the key intermediate I of the reaction. Six possible candidates were taken into account for the unknown key intermediate in the computational study, differing in protonation state and electronic structure. Two out of the six candidates could be identified as putative intermediates I with the help of the spectroscopic data: singlet diradicals Fe(III)-NHO(·)(-) and Fe(III)-NHOH(.). In a companion publication (C. Riplinger, F. Neese, ChemPhysChem- 2011, 12, 3192) we have used QM/MM models based on these structures and performed a kinetic simulation. The combination of these two studies shows the nature of the key intermediate to be the singlet diradical, Fe(III)-NHOH(·). PMID:24453075

Riplinger, Christoph; Bill, Eckhard; Daiber, Andreas; Ullrich, Volker; Shoun, Hirofumi; Neese, Frank

2014-02-01

60

We address the challenges of treating polarization and covalent interactions in docking by developing a hybrid quantum mechanical/molecular mechanical (QM/MM) scoring function based on the semiempirical self-consistent charge density functional tight-binding (SCC-DFTB) method and the CHARMM force field. To benchmark this scoring function within the EADock DSS docking algorithm, we created a publicly available dataset of high-quality X-ray structures of zinc metalloproteins ( http://www.molecular-modelling.ch/resources.php ). For zinc-bound ligands (226 complexes), the QM/MM scoring yielded a substantially improved success rate compared to the classical scoring function (77.0% vs 61.5%), while, for allosteric ligands (55 complexes), the success rate remained constant (49.1%). The QM/MM scoring significantly improved the detection of correct zinc-binding geometries and improved the docking success rate by more than 20% for several important drug targets. The performance of both the classical and the QM/MM scoring functions compare favorably to the performance of AutoDock4, AutoDock4Zn, and AutoDock Vina. PMID:25296988

Chaskar, Prasad; Zoete, Vincent; Röhrig, Ute F

2014-11-24

61

The Escherichia coli peptide deformylase (PDF) and Bacillus thermoproteolyticus thermolysin (TLN) are two representative metal-requiring peptidases having remarkably similar active centers but distinctively different metal preferences. Zinc is a competent catalytic cofactor for TLN but not for PDF. Reaction pathways and the associated energetics for both enzymes were determined using combined semiempirical and ab initio quantum mechanical/molecular mechanical modeling, without presuming reaction coordinates. The results confirmed that both enzymes catalyze via the same chemical steps, and reproduced their different preferences for zinc or iron as competent cofactors. Further analyses indicated that different feasibility of the nucleophilic attack step leads to different metal preferences of the two enzymes. In TLN, the substrate is strongly activated and can serve as the fifth coordination ligand of zinc prior to the chemical steps. In PDF, the substrate carbonyl is activated by the chemical step itself, and becomes the fifth coordination partner of zinc only in a later stage of the nucleophilic attack. These leads to a much more difficult nucleophilic attack in PDF than in TLN. Different from some earlier suggestions, zinc has no difficulty in accepting an activated substrate as the fifth ligand to switch from tetra- to penta-coordination in either PDF or TLN. When iron replaces zinc, its stronger interaction with the hydroxide ligand may lead to higher activation barrier in TLN. In PDF, the stronger interactions of iron with ligands allow iron-substrate coordination to take place either before or at a very early stage of the chemical step, leading to effective catalysis. Our calculations also show combined semiempirical and ab initio quantum mechanical modeling can be efficient approaches to explore complicated reaction pathways in enzyme systems. PMID:18651766

Dong, Minghui; Liu, Haiyan

2008-08-21

62

We have developed a hybrid approach based on a combination of integral equation theory of molecular liquids and QM/MM methodology in NorthWest computational Chemistry (NWChem) software package. We have split the evaluations into conse- quent QM/MM and statistical mechanics calculations based on the one-dimensional reference interaction site model, which allows us to reduce signicantly the time of computation. The method complements QM/MM capabilities existing in the NWChem package. The accuracy of the presented method was tested through com- putation of water structure around several organic solutes and their hydration free energies. We have also evaluated the solvent effect on the conformational equilibria. The applicability and limitations of the developed approach are discussed.

Chuev, Gennady N.; Valiev, Marat; Fedotova, Marina V.

2012-04-10

63

Cytochrome P450 enzymes (P450s) are important in drug metabolism and have been linked to adverse drug reactions. P450s display broad substrate reactivity, and prediction of metabolites is complex. QM/MM studies of P450 reactivity have provided insight into important details of the reaction mechanisms and have the potential to make predictions of metabolite formation. Here we present a comprehensive study of the oxidation of three widely used pharmaceutical compounds (S-ibuprofen, diclofenac, and S-warfarin) by one of the major drug-metabolizing P450 isoforms, CYP2C9. The reaction barriers to substrate oxidation by the iron-oxo species (Compound I) have been calculated at the B3LYP-D/CHARMM27 level for different possible metabolism sites for each drug, on multiple pathways. In the cases of ibuprofen and warfarin, the process with the lowest activation energy is consistent with the experimentally preferred metabolite. For diclofenac, the pathway leading to the experimentally observed metabolite is not the one with the lowest activation energy. This apparent inconsistency with experiment might be explained by the two very different binding modes involved in oxidation at the two competing positions. The carboxylate of diclofenac interacts strongly with the CYP2C9 Arg108 side chain in the transition state for formation of the observed metabolite-but not in that for the competing pathway. We compare reaction barriers calculated both in the presence and in the absence of the protein and observe a marked improvement in selectivity prediction ability upon inclusion of the protein for all of the substrates studied. The barriers calculated with the protein are generally higher than those calculated in the gas phase. This suggests that active-site residues surrounding the substrate play an important role in controlling selectivity in CYP2C9. The results show that inclusion of sampling (particularly) and dispersion effects is important in making accurate predictions of drug metabolism selectivity of P450s using QM/MM methods. PMID:23641937

Lonsdale, Richard; Houghton, Kerensa T; ?urek, Jolanta; Bathelt, Christine M; Foloppe, Nicolas; de Groot, Marcel J; Harvey, Jeremy N; Mulholland, Adrian J

2013-05-29

64

N-dealkylation in [(LCu)2(?-O)2]2+ (L=1,4,7-tribenzyl-1,4,7-triazacyclononane) is predicted by quantum–mechanical\\/molecular–mechanical calculations using density functional theory to take place with the dioxocopper core in a bis(?-oxo) geometry via a mechanism involving internal hydrogen atom transfer of an equatorially located benzylic H to an oxo oxygen atom. This step is followed by a very-low barrier hydroxyl group rebound to generate an aminal that is

Christopher J. Cramer; Christopher R. Kinsinger; Youngshang Pak

2003-01-01

65

NASA Astrophysics Data System (ADS)

A comparison of the hydration characteristics of di- and trivalent europium ions in aqueous solution is presented. The established quantum mechanical charge-field molecular dynamics (QMCF-MD) approach yielded two 30 ps simulations. Significant differences among the two species were found in the Eu-O radial distribution functions, both in good agreement with experiments. The first shell coordination numbers of 8.1 and 8.9 were observed for Eu(II) and Eu(III), respectively. The mean residence time of first shell ligands differ by more than one order of magnitude, the divalent ion's hydration shell being more flexible, which is underlined by a weak ion-water bond strength.

Canaval, Lorenz R.; Rode, Bernd M.

2015-01-01

66

NASA Astrophysics Data System (ADS)

Acceleration of sampling from a quantum mechanical/effective fragment mechanical (QM/EFP) potential is explored with effective fragment potential (EFP) as an importance function. EFP, generated on the fly, is found to be an excellent choice for an importance function for a QM/EFP potential. This technique is used to find nine stationary points of a blocked amino acid with twelve waters in a semi-automated way.

Bandyopadhyay, Pradipta

2005-03-01

67

This work explores a new charge-dependent energy model consisting of van der Waals and polarization interactions between the quantum mechanical (QM) and molecular mechanical (MM) regions in a combined QM\\/MM calculation. van der Waals interactions are commonly treated using empirical Lennard-Jones potentials, whose parameters are often chosen based on the QM atom type (e.g., based on hybridization or specific covalent

Timothy J. Giese; Darrin M. York

2007-01-01

68

A catalytically active tryptophan radical has been demonstrated to be involved in the long-range electron transfer to the heme cofactor of lignin peroxidase (LiP) from Phanerochaete chrysosporium although no direct detection by EPR spectroscopy of the tryptophan radical intermediate has been reported to date. An engineering-based approach has been used to manipulate the microenvironment of the redox-active tryptophan site in LiP and Coprinus cinereus Peroxidase (CiP), allowing the direct evidence of the tryptophan radical species. In light of the newly available EPR experimental data, we performed a quantum mechanical/molecular mechanics computational study to characterize the tryptophan radicals in the above protein matrices as well as in pristine LiP. The nature of the tryptophan radicals is discussed together with the analysis of their environment with the aim of understanding the different behavior of pristine LiP in comparison with that of LiP and CiP variants. PMID:22383280

Bernini, Caterina; Pogni, Rebecca; Basosi, Riccardo; Sinicropi, Adalgisa

2012-05-01

69

NASA Astrophysics Data System (ADS)

Polar and non-polar solutes (acetone and benzene) dissolved in ambient water and supercritical water are investigated theoretically using a sequential quantum mechanics (QM)/molecular mechanics (MM) method which combines classical molecular dynamics simulations and QM/MM calculations. From the detailed analysis of the dependence of the QM region size and point charge background region size as well as the different functionals, it is found that the inclusion of the solvent molecules within the first solvation shell into the QM region to account for the exchange-correlation between a solute and neighboring solvent molecules is important for the highly accurate spectral shift calculations, especially vital for the non-polar solutes whose interactions with the solvents are dominated by the quantum dispersions. At the same time, sufficiently large surrounding partial charge region (rcutoff ?15 Ĺ) as well as the functional corrections to describe the long-range dispersion-corrections are also essential for the study of the electronic excited states in condensed phase. Our calculated solvatochromic shift values and their density dependencies at ambient and high temperature conditions are found to be in good agreements with experimental observations. This indicates that sound theoretical studies of solvatochromic shift can be achieved provided that a reasonable computational scheme with sufficiently large N^{QM}_{water} and rcutoff values is implemented. We also find both of aqueous acetone and aqueous benzene under high temperatures present three distinctive regions: low-density gas-like region, supercritical region, and high-density liquid-like region. The plateau behavior of solvatochromic shift in the supercritical region can be ascribed to the solvent clustering around the solute, which is a fundamental phenomenon of supercritical fluids (SCFs). The density dependence of our calculated coordination number of the first solvation shell nicely reproduces the trend of spectral shift and verifies the solvent clustering phenomenon of SCFs and its relationship with SCF's physicochemical properties.

Ma, Haibo; Ma, Yingjin

2012-12-01

70

NASA Astrophysics Data System (ADS)

Introduction; Part I. Basic Features of Quantum Mechanics: 1. From classical mechanics to quantum mechanics; 2. Quantum observable and states; 3. Quantum dynamics; 4. Examples of quantum dynamics; 5. Density matrix; Part II. More Advanced Topics: 6. Angular momentum and spin; 7. Identical particles; 8. Symmetries and conservation laws; 9. The measurement problem; Part III. Matter and Light: 10. Perturbations and approximation methods; 11. Hydrogen and helium atoms; 12. Hydrogen molecular ion; 13. Quantum optics; Part IV. Quantum Information: State and Correlations: 14. Quantum theory of open systems; 15. State measurement in quantum mechanics; 16. Entanglement: non-separability; 17. Entanglement: quantum information; References; Index.

Auletta, Gennaro; Fortunato, Mauro; Parisi, Giorgio

2014-01-01

71

NASA Astrophysics Data System (ADS)

Preface; 1. Introduction; 2. Mathematical preliminaries; 3. The rules of quantum mechanics; 4. The connection between the fundamental rules and wave mechanics; 5. Further illustrations of the rules of quantum mechanics; 6. Further developments in one-dimensional wave mechanics; 7. The theory of angular momentum; 8. Wave mechanics in three dimensions: hydrogenic atoms; 9. Time-independent approximations for bound state problems; 10. Applications of static perturbation theory; 11. Identical particles; 12. Atomic structure; 13. Molecules; 14. The stability of matter; 15. Photons; 16. Interaction of non-relativistic charged particles and radiation; 17. Further topics in perturbation theory; 18. Scattering; 19. Special relativity and quantum mechanics: the Klein–Gordon equation; 20. The Dirac equation; 21. Interaction of a relativistic spin 1/2 particle with an external electromagnetic field; 22. The Dirac field; 23. Interaction between relativistic electrons, positrons, and photons; 24. The quantum mechanics of weak interactions; 25. The quantum measurement problem; Appendix A: useful inequalities for quantum mechanics; Appendix B: Bell's inequality; Appendix C: spin of the photon: vector spherical waves; Works cited; Bibliography; Index.

Commins, Eugene D.

2014-10-01

72

NSDL National Science Digital Library

This website contains a number of descriptions of quantum mechanical phenomena, using 3D animations to illustrate the physics. The goal is to introduce basic concepts and phenomena using simulations rather than complex mathematics. The time-dependence of quantum systems is a focus of this material.

De Raedt, Hans; Michielsen, Kristel

2010-03-25

73

-symmetric quantum mechanics (PTQM) has become a hot area of research and investigation. Since its beginnings in 1998, there have been over 1000 published papers and more than 15 international conferences entirely devoted to this research topic. Originally, PTQM was studied at a highly mathematical level and the techniques of complex variables, asymptotics, differential equations and perturbation theory were used to understand the subtleties associated with the analytic continuation of eigenvalue problems. However, as experiments on -symmetric physical systems have been performed, a simple and beautiful physical picture has emerged, and a -symmetric system can be understood as one that has a balanced loss and gain. Furthermore, the phase transition can now be understood intuitively without resorting to sophisticated mathe- matics. Research on PTQM is following two different paths: at a fundamental level, physicists are attempting to understand the underlying mathematical structure of these theories with the long-range objective of applying the techniques of PTQM to understanding some of the outstanding problems in physics today, such as the nature of the Higgs particle, the properties of dark matter, the matter–antimatter asymmetry in the universe, neutrino oscillations and the cosmological constant; at an applied level, new kinds of -synthetic materials are being developed, and the phase transition is being observed in many physical contexts, such as lasers, optical wave guides, microwave cavities, superconducting wires and electronic circuits. The purpose of this Theme Issue is to acquaint the reader with the latest developments in PTQM. The articles in this volume are written in the style of mini-reviews and address diverse areas of the emerging and exciting new area of -symmetric quantum mechanics. PMID:23509390

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

2013-01-01

74

Alzheimer's Disease Promotion by Obesity: Induced Mechanisms—Molecular Links and Perspectives

The incidence of AD is increasing in parallel with the increase in life expectancy. At the same time the prevalence of metabolic syndrome and obesity is reaching epidemic proportions in western populations. Stress is one of the major inducers of visceral fat and obesity development, underlying accelerated aging processes. Adipose tissue is at present considered as an active endocrine organ, producing important mediators involved in metabolism regulation as well as in inflammatory mechanisms. Insulin and leptin resistance has been related to the dysregulation of energy balance and to the induction of a chronic inflammatory status which have been recognized as important cofactors in cognitive impairment and AD initiation and progression. The aim of this paper is to disclose the correlation between the onset and progression of AD and the stress-induced changes in lifestyle, leading to overnutrition and reduced physical activity, ending with metabolic syndrome and obesity. The involved molecular mechanisms will be briefly discussed, and advisable guide lines for the prevention of AD through lifestyle modifications will be proposed. PMID:22701480

Businaro, Rita; Ippoliti, Flora; Ricci, Serafino; Canitano, Nicoletta; Fuso, Andrea

2012-01-01

75

NASA Astrophysics Data System (ADS)

A development of quantum theory that was initiated in the 1920s by Werner Heisenberg (1901-76) and Erwin Schrödinger (1887-1961). The theory drew on a proposal made in 1925 Prince Louis de Broglie (1892-1987), that particles have wavelike properties (the wave-particle duality) and that an electron, for example, could in some respects be regarded as a wave with a wavelength that depended on its mo...

Murdin, P.

2000-11-01

76

A path integral approach to quantum physics has been developed. Fractional path integrals over the paths of the Lévy flights are defined. It is shown that if the fractality of the Brownian trajectories leads to standard quantum and statistical mechanics, then the fractality of the Lévy paths leads to fractional quantum mechanics and fractional statistical mechanics. The fractional quantum and

Nikolai Laskin

2000-01-01

77

Combined quantum and molecular mechanics (QM/MM).

We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C ?-lactamase, are presented.: PMID:24981493

Friesner, Richard A

2004-12-01

78

Quantum Mechanics II (Undergraduate)

, and applications of quantum mechanics to materials science/solid-state physics. Grades: Homework: 15%, Midertm: 40 other selected topics from quantum information (see the QUNET reference) and solid-state physics. All

Nickrent, Daniel L.

79

Development of a hybrid quantum mechanics-molecular mechanics model for predicting solvent effects

Solvent effects can significantly influence the structure, reactivity and spectroscopy of a molecule, and, therefore, proper modeling of these effects is crucial for predicting the behavior of molecules in solution. While this is not the first attempt to incorporate solvent effects into theoretical calculations, the new method presented here has fewer limitations on the types of systems to which it

Greg Martin Pearl

1998-01-01

80

Advanced Visual Quantum Mechanics

NSDL National Science Digital Library

This page provides links to a range of teaching materials for use in an upper-level undergraduate quantum mechanics course. These are developed from some of the concepts of the Visual Quantum Mechanics course for high school and introductory college classes. Materials inlcude tutorial activities in concepts of energy diagrams, probability, and wavefunctions, and some computer activities.

Axmann, Wally; Group, Kansas S.

2004-04-04

81

NASA Astrophysics Data System (ADS)

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

Okazaki, Tadashi

2015-01-01

82

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

Tadashi Okazaki

2014-11-03

83

NASA Astrophysics Data System (ADS)

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

Kapustin, Anton

2013-06-01

84

Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations

We combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our combined quantum-mechanical\\/molecular-mechanical approach demonstrates that molecular-mechanical force fields are able to describe both the backbone and base-base interactions within the highly distorted nucleic acid structures produced by stretching the DNA from the 5? ends, which include conformations containing disassociated

Jan ?ezá?; Pavel Hobza; Sarah A. Harris

2010-01-01

85

NSDL National Science Digital Library

Visual Quantum Mechanics provides illustrations of quantum mechanics using computer-generated animations. Visualizations provide learning experiences for beginners and offer new insights to the advanced student or researcher. This project includes the development of multimedia software for teaching and scientific software for the solution of the Shrodinger equation and the visualization of these solutions in two and three dimensions. The materials presented here are related to two texts by the author.

Thaller, Bernd

2004-07-10

86

Probability in Quantum Mechanics

The concept of probability played an important role in the very beginning of ? quantum theory, when Max Planck (1858–1947)\\u000a postulated the discrete emission and absorption of radiation in a ? black body radiation. The quantum statistical mechanics\\u000a developed by Planck and his successors has extraordinary consequences treated elsewhere in this Compendium. Here, however,\\u000a the emphasis will be upon the

Abner Shimony

87

NSDL National Science Digital Library

Visual Quantum Mechanics provides illustrations of quantum mechanics using computer-generated animations. Visualizations provide learning experiences for beginners and offer new insights to the advanced student or researcher. This project includes the development of multimedia software for teaching and scientific software for the solution of the Shrodinger equation and the visualization of these solutions in two and three dimensions. The materials presented here are related to two texts by the author. A German translation is also available. Quicktime is needed to view these movies.

Thaller, Bernd

2009-05-14

88

27 September 2002 Abstract Over the past several years, rapid advances in computational hardware accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations Richard A. Friesner, quantum chemical methods, and mixed quantum mechanics/molecular mechanics (QM/MM) techniques have made

Baik, Mu-Hyun

89

TIME IN QUANTUM MECHANICS A Thesis by KIMBERLY R. CHAPIN Submitted to Texas A8M University in partial fulfillment of the requirements for the degree of MASTER OF SCIENCE Approved as to style and content by: Marian O. Scully (Chair... of Committee) Edward S. Fry (Member) aan Laane (Member) Thomas W. Adair, III (Head of Department) August 1997 Major Subject: Physics TIME IN QIJANTUM MECHANICS A Thesis by KIMBERLY R. CHAPIN Submitted to the Oflice of Graduate Studies of Texas A...

Chapin, Kimberly R.

2012-06-07

90

QUICK QUANTUM MECHANICS ---Introduction ---

to their students. Thus, it was natural that the historical evolution of quantum mechanics relied on some aspects sin 2 ` â?? OE 2 ] \\Gamma V (r) : (2) The time evolution of the system is given once we determine, replace it by q(t) + ffif (t) where ffif (t) is completely arbitrary except for the facts

Jackson, Andrew D.

91

Quantum Mechanical Models of Solids

NSDL National Science Digital Library

This web site contains the class notes for a course on Quantum Mechanical Models of Solids. Topics cover basic quantum mechanics, crystallography, exchange-correlation, metals, and semiconductors. The site also includes a list of useful books and references.

Heggie, Malcom; Martinez, Irene S.; Venables, John, 1936-

2010-08-24

92

TRANSIENT QUANTUM MECHANICAL PROCESSES

Our principal objective has centered on the development of sophisticated computational techniques to solve the time-dependent Schroedinger equation that governs the evolution of quantum mechanical systems. We have perfected two complementary methods, discrete variable representation and real space product formula, that show great promise in solving these complicated temporal problems. We have applied these methods to the interaction of laser light with molecules with the intent of not only investigating the basic mechanisms but also devising schemes for actually controlling the outcome of microscopic processes. Lasers now exist that produce pulses of such short duration as to probe a molecular process many times within its characteristic period--allowing the actual observation of an evolving quantum mechanical system. We have studied the potassium dimer as an example and found agreement with experimental changes in the intermediate state populations as a function of laser frequency--a simple control prescription. We have also employed elaborate quantum chemistry programs to improve the accuracy of basic input such as bound-bound and bound-free coupling moments. These techniques have far-ranging applicability; for example, to trapped quantum systems at very low temperatures such as Bose-Einstein condensates.

L. COLLINS; J. KRESS; R. WALKER

1999-07-01

93

"Velocities" in Quantum Mechanics

The present paper deals with some kind of quantum ``velocity'' which is introduced by the method of hydrodynamical analogy. It is found that this ``velocity'' is in general irrotational, namely, a vorticity vanishes, and then a velocity potential must exist in quantum mechanics. In some elementary examples of stable systems we will see what the ``velocities'' are. In particular, the two-dimensional flows of these examples can be expressed by complex velocity potentials whose real and imaginary parts are the velocity potentials and stream functions, respectively.

Shimbori, T; Shimbori, Toshiki; Kobayashi, Tsunehiro

2000-01-01

94

"Velocities" in Quantum Mechanics

The present paper deals with some kind of quantum ``velocity'' which is introduced by the method of hydrodynamical analogy. It is found that this ``velocity'' is in general irrotational, namely, a vorticity vanishes, and then a velocity potential must exist in quantum mechanics. In some elementary examples of stable systems we will see what the ``velocities'' are. In particular, the two-dimensional flows of these examples can be expressed by complex velocity potentials whose real and imaginary parts are the velocity potentials and stream functions, respectively.

Toshiki Shimbori; Tsunehiro Kobayashi

2000-04-21

95

The quantum field theories (QFT) constructed in [1,2] include phenomenology of interest. The constructions approximate: scattering by $1/r$ and Yukawa potentials in non-relativistic approximations; and the first contributing order of the Feynman series for Compton scattering. To have a semi-norm, photon states are constrained to transverse polarizations and for Compton scattering, the constructed cross section deviates at large momentum exchanges from the cross section prediction of the Feynman rules. Discussion includes the incompatibility of canonical quantization with the constructed interacting fields, and the role of interpretations of quantum mechanics in realizing QFT.

Glenn Eric Johnson

2014-12-21

96

Probabilistic Interpretation of Quantum Mechanics

The probabilistic interpretation of quantum mechanics is based on Born's 1926 papers and von Neumann's formal account of quantum\\u000a mechanics in ? Hilbert space. According to Max Born (1882–1970), the quantum mechanical ? wave function ? does not have any\\u000a direct physical meaning, whereas its square ???2 is a probability [1] ? Born rule, probability in quantum mechanics. According to

Brigitte Falkenburg; Peter Mittelstaedt

97

Path Integrals in Quantum Mechanics

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(-? H) and proceeding through the diffusion equation to barrier penetration problems and their semiclassical limit. The 'real time' path

J Louko

2005-01-01

98

Time Asymmetric Quantum Mechanics

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 Schr\\"odinger 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 $\\Gamma$ and exponentially decaying states of lifetime $\\tau=\\frac{\\hbar}{\\Gamma}$ 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}\\leq tbeginning 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.

Arno R. Bohm; Manuel Gadella; Piotr Kielanowski

2011-09-03

99

Quantum Mechanics Survey (QMS)

NSDL National Science Digital Library

This 31-question research-based multiple-choice test is designed to evaluate studentsâ conceptual understanding of quantum mechanics in junior-level courses. The survey is based on investigations of studentsâ difficulties in quantum mechanics and should be given in a 50-minute period. Statistical results have shown the survey to be reliable and valid. A summary of the construction and analysis of the survey is available in Surveying studentsâ understanding of quantum mechanics in one spatial dimension, Am. J. Phys. 80 (3), 252-259. This assessment is free for use by instructors in their classroom. However, as it takes years of development effort to create and validate reliable assessment instruments, the file is password-protected. Furthermore, the author requests that 1. students are not given copies following examination; and 2. none of the questions are incorporated into web-based question delivery systems without adequate security to prevent printing or unauthorized access by students. To obtain the password, please send a request with your name, email, institution, and a link to a page at your institution that confirms you are an instructor.

Singh, Chandralekha; Zhu, Guangtian

2012-04-29

100

Dynamical noncommutative quantum mechanics

NASA Astrophysics Data System (ADS)

We study some basic and interesting quantum mechanical systems in dynamical noncommutative spaces in which the space-space commutation relations are position dependent. It is observed that the fundamental objects in the dynamical noncommutative space introduced here are string-like. We show that the Stark effect can be employed to determine whether the noncommutativity of space is dynamical or non-dynamical. It appears that unlike a non-dynamical case there is a fundamental energy ??2/m in this dynamical space.

Alavi, S. A.; Abbaspour, S.

2014-01-01

101

Advanced Concepts in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Preface; 1. Introduction: the need for a quantum theory; 2. Experimental foundations of quantum theory; 3. Waves and particles; 4. Schrödinger picture, Heisenberg picture and probabilistic aspects; 5. Integrating the equations of motion; 6. Elementary applications: 1-dimensional problems; 7. Elementary applications: multidimensional problems; 8. Coherent states and related formalism; 9. Introduction to spin; 10. Symmetries in quantum mechanics; 11. Approximation methods; 12. Modern pictures of quantum mechanics; 13. Formulations of quantum mechanics and their physical implications; 14. Exam problems; Glossary of geometric concepts; References; Index.

Esposito, Giampiero; Marmo, Giuseppe; Miele, Gennaro; Sudarshan, George

2014-11-01

102

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

NASA Astrophysics Data System (ADS)

Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.

Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

103

EVENTUM MECHANICS OF QUANTUM TRAJECTORIES: CONTINUAL MEASUREMENTS, QUANTUM PREDICTIONS

EVENTUM MECHANICS OF QUANTUM TRAJECTORIES: CONTINUAL MEASUREMENTS, QUANTUM PREDICTIONS AND FEEDBACK CONTROL VIACHESLAV P BELAVKIN Abstract. Quantum mechanical systems exhibit an inherently probabilistic on the basis of an independent-increment model for quantum noise and nondemolition causal- ity principle

Belavkin, Viacheslav P.

104

From Quantum Mechanics to Thermodynamics?

From Quantum Mechanics to Thermodynamics? Dresden, 22.11.2004 Jochen Gemmer UniversitÂ¨at Osnabr to thermodynamical behavior Â· Quantum approach to thermodynamical behavior Â· The route to equilibrium Â· Summary of thermodynamical behavior entirely on the basis of Hamilton models and SchrÂ¨odinger-type quantum dynamics. Â· define

Steinhoff, Heinz-JĂĽrgen

105

Quantum mechanics probes superspace

We study quantum mechanics in one space dimension in the stochastic formalism. We show that the partition function of the theory is, in fact, equivalent to that of a model, whose action is explicitly invariant (up to surface terms) under supersymmetry transformations--but whose invariance under the stochastic identities is not obvious, due to an apparent mismatch between fermions and bosons. The resolution of the riddle is that one "fermion" is a gauge artifact and, upon fixing the local, fermionic symmetry, called $\\kappa-$symmetry, we recover the stochastic partition function. The "fermions" do not propagate in the bulk, since their kinetic term is a total derivative. Their contribution to the action is through an ultra--local bilinear term, that may be exactly integrated out, as long as the superpotential has a unique minimum and we obtain a local action for the scalar. When the superpotential does not have a unique minimum, we use a Hubbard-Stratonovich transformation of the kinetic term to obtain an action in terms of the Fourier transform of the velocity, a kind of duality transformation. The classical particle thus moves in a medium of dipoles, that parametrize the quantum fluctuations and the classical trajectory $\\phi(\\tau)$, becomes a chiral superfield, $(\\phi(\\tau),\\psi_\\alpha(\\tau),F(\\tau))$, when quantum effects are taken into account. The observable superpartner of the scalar, however, is the fermion bilinear and thus, while supersymmetry may be realized, the observable partner excitations are not degenerate in mass. We compute the stochastic identities of the auxiliary field, using a lattice regularization of the equivalent "bosonic" action, for the case of a superpotential with a single minimum. We show that the lattice action can be expressed as an ultra--local functional of the auxiliary field, up to terms that vanish with the lattice spacing.

S. Nicolis

2014-05-05

106

Zitterbewegung in Quantum Mechanics

NASA Astrophysics Data System (ADS)

The possibility that zitterbewegung opens a window to particle substructure in quantum mechanics is explored by constructing a particle model with structural features inherent in the Dirac equation. This paper develops a self-contained dynamical model of the electron as a lightlike particle with helical zitterbewegung and electromagnetic interactions. The model admits periodic solutions with quantized energy, and the correct magnetic moment is generated by charge circulation. It attributes to the electron an electric dipole moment rotating with ultrahigh frequency, and the possibility of observing this directly as a resonance in electron channeling is analyzed in detail. Correspondence with the Dirac equation is discussed. A modification of the Dirac equation is suggested to incorporate the rotating dipole moment.

Hestenes, David

2010-01-01

107

The purpose of the paper is to study the foundations of the main axioms of Quantum Mechanics. From a general study of the mathematical properties of the models used in Physics to represent systems, we prove that the states of a system can be represented in a Hilbert space, that a self-adjoint operator is associated to any observable, that the result of a measure must be the eigen value of the operator and appear with the usual probability. Furthermore an equivalent of the Wigner's theorem holds, which leads to the Schr\\"{o}dinger equation. These results are based on well known mathematics, and do not involve any specific hypothesis in Physics. They validate and explain the methods currently used, which are made simpler and safer, and open new developments. In the second edition of this paper important developments have been added about interacting systems and the transitions of phases.

Jean-Paul Metailié; Jean Claude Dutailly

2014-08-20

108

Emergent mechanics, quantum and un-quantum

NASA Astrophysics Data System (ADS)

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

Ralston, John P.

2013-10-01

109

Supersymmetric Quantum Mechanics of Scattering

In the quantum mechanics of collision problems we must consider scattering states of the system. For these states, the wave functions do not remain in Hilbert space, but they are expressible in terms of generalized functions of a Gel'fand triplet. Supersymmetric quantum mechanics for dealing with the scattering states is here proposed.

Shimbori, T; Shimbori, Toshiki; Kobayashi, Tsunehiro

2001-01-01

110

Supersymmetric Quantum Mechanics of Scattering

In the quantum mechanics of collision problems we must consider scattering states of the system. For these states, the wave functions do not remain in Hilbert space, but they are expressible in terms of generalized functions of a Gel'fand triplet. Supersymmetric quantum mechanics for dealing with the scattering states is here proposed.

Toshiki Shimbori; Tsunehiro Kobayashi

2000-10-27

111

Supersymmetric quantum mechanics of scattering

In the quantum mechanics of collision problems we must consider scattering states of the system. For these states, the wave functions do not remain in Hilbert space, but they are expressible in terms of generalized functions of a Gel'fand triplet. Supersymmetric quantum mechanics for dealing with the scattering states is here proposed.

Toshiki Shimbori; Tsunehiro Kobayashi

2001-01-01

112

Quantum mechanism helps agents combat \\

Quantum strategies have been successfully applied to game theory for years.\\u000aHowever, as a reverse problem of game theory, the theory of mechanism design is\\u000aignored by physicists. In this paper, the theory of mechanism design is\\u000ageneralized to a quantum domain. The main result is that by virtue of a quantum\\u000amechanism, agents who satisfy a certain condition can

Haoyang Wu

2010-01-01

113

Classical and Quantum Mechanical Waves

NSDL National Science Digital Library

This web site consists of lecture notes in classical and quantum mechanical waves. The notes include the basics of classical waves including connections to mechanical oscillators, wave packets, and acoustic and electromagnetic waves. The final section outlines the key concepts of the quantum mechanical wave equation including probability and current, free and bound states, time dependent perturbation theory, and radiation. Visual Python and Maple animations are included for download.

Riley, Lewis

2006-07-22

114

pigments appear always UV-sensitive in absorption spectral studies at neutral pH irrespective of the color. Emerson Center for Scientific Computation and Department of Chemistry, Emory UniVersity, Atlanta, Georgia

Yokoyama, Shozo

115

in a Penicillin Binding Protein (PBP) versus in a Class C -Lactamase Benjamin F. Gherman, Shalom D. Goldberg in penicillin-binding proteins (PBPs) and -lactamases has remained an unsolved puzzle whose solution is of great has emerged as a major health care problem.1-8 -Lactam antibiotics (e.g., penicillins

Gherman, Benjamin F.

116

NASA Astrophysics Data System (ADS)

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S0?S1 excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

Li, Hui

2009-11-01

117

Quantum-mechanical Maxwell's demon

A Maxwell's demon is a device that gets information and trades it in for thermodynamic advantage, in apparent (but not actual) contradiction to the second law of thermodynamics. Quantum-mechanical versions of Maxwell's demon exhibit features that classical versions do not: in particular, a device that gets information about a quantum system disturbs it in the process. This paper proposes experimentally

Seth Lloyd

1997-01-01

118

Quantum mechanics and the psyche

In this paper we apply the last developments of the theory of measurement in quantum mechanics to the phenomenon of consciousness\\u000a and especially to the awareness of unconscious components. Various models of measurement in quantum mechanics can be distinguished\\u000a by the fact that there is, or there is not, a collapse of the wave function. The passive aspect of consciousness

G. Galli Carminati; F. Martin

2008-01-01

119

An Introduction to Quantum Mechanics

NSDL National Science Digital Library

This Ohio State website provides an introduction to the principles of quantum mechanics as a supplement to the "discussion of hydrogen and many-electron orbitals commonly found in general chemistry text books." Users can find informative text and graphics explaining Classical Mechanics, uncertainty, Pauli Principle, stationary states, and much more. Through the tutorial, students can explore how physical objects can be perceived as both particles and waves. With the Macromedia Shockwave plug-in, visitors can hear discussions of the quantum mechanics topics covered.

Hanlin, Heath

120

Quantum Mechanics: Fundamentals

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 Whitaker

2004-01-01

121

NSDL National Science Digital Library

This web site outlines a set of undergraduate physics labs that investigate quantum interference and entanglement with photons. The labs are designed for simplicity and low cost. A description of the lab set up, background information, the lab manual, and several articles on both the curriculum development and research performed in the lab are provided.

Galvez, Enrique; Holbrow, Charles

2005-04-16

122

Quantum Mechanics: Sum Over Paths

NSDL National Science Digital Library

Created by Edwin F. Taylor a former professor at the Department of Physics at the Massachusetts Institute of Technology, this material describes methods of presenting quantum mechanics using the path-integral formulation. Included are links to a paper and presentation outlining the method, software to simulate the path integrals, and student workbook materials. This course has been used for introducing quantum physics to high school teachers.

Taylor, Edwin F.

2009-05-26

123

Large scale quantum mechanical enzymology

for Physics were awarded to the predominant developers of the theory of quantum mechanics (QM). These laureates were Max Planck, Niels Bohr, Louis de Broglie, Werner Heisenberg, Erwin Schro¨dinger and Paul Dirac, in chronological order. In addition, Albert... Einstein’s significant contributions cannot go unmentioned. These theoretical insights laid the foundations for the quantum chemical approach that won Walter Kohn and John Pople the prize for Chemistry in 1998. Considering earlier works, Johannes Diderik...

Lever, Greg

2014-10-07

124

PT quantum mechanics - Recent results

Most quantum physicists believe that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under matrix transposition and complex conjugation) to be sure that the energy eigenvalues are real and that time evolution is unitary. However, the non-Dirac-hermitian Hamiltonian H p{sup 2}+ix{sup 3} has a real positive discrete spectrum and generates unitary time evolution and defines a fully consistent and physical quantum theory. Evidently, Dirac Hermiticity is too restrictive. While H = p{sup 2}+ix{sup 3} is not Dirac Hermitian, it is PT symmetric (invariant under combined space reflection P and time reversal T). Another PT-symmetric Hamiltonian whose energy levels are real, positive and discrete is H = p{sup 2}-x{sup 4}, which contains an upside-down potential. The quantum mechanics defined by a PT-symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics and quantum field theory are extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past two years some of these properties have been verified in laboratory experiments. Here, we first discuss PT-symmetric Hamiltonians at a simple intuitive level and explain why the energy levels of such Hamiltonians may be real, positive, and discrete. Second, we describe a recent experiment in which the PT phase transition was observed. Third, we briefly mention that PT-symmetric theories can be useful at a fundamental level. While the double-scaling limit of an O(N)-symmetric g{phi}{sup 4} quantum field theory appears to be inconsistent because the critical value of g is negative, this limit is in fact not inconsistent because the critical theory is PT symmetric.

Bender, Carl M. [Physics Department, Washington University, St. Louis, MO 63130 (United States)

2012-09-26

125

Locality and Nonlinear Quantum Mechanics

Nonlinear modifications of quantum mechanics generically lead to nonlocal effects which violate relativistic causality. We study these effects using the functional Schrodinger equation for quantum fields and identify a type of nonlocality which causes nearly instantaneous entanglement of spacelike separated systems. We describe a simple example involving widely separated wave-packet (coherent) states, showing that nonlinearity in the Schrodinger evolution causes spacelike entanglement, even in free field theory.

Chiu Man Ho; Stephen D. H. Hsu

2015-01-09

126

Quantum Mechanical Earth: Where Orbitals Become Orbits

ERIC Educational Resources Information Center

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…

Keeports, David

2012-01-01

127

Minkowski Space and Quantum Mechanics

NASA Astrophysics Data System (ADS)

A paradigm shift distinguishes general relativity from classical mechanics. In general relativity the energy-momentum tensor is the effective cause of the ontological space-time curvature and vice-versa, while in classical physics, the structure of space-time is treated as an accidental cause, serving only as a backdrop against which the laws of physics unfold. This split in turn is inherited by quantum mechanics, which is usually developed by changing classical (including special relativity) Hamiltonians into quantum wave equations.

O'Hara, Paul

128

BOOK REVIEW: Relativistic Quantum Mechanics

NASA Astrophysics Data System (ADS)

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 is the description of atoms and molecules, including relativistic effects. The author fulfils this program in a reasonable way and offers a valuable tool to the targeted audience. I am not overly enthusiastic about the end result, but I might be prejudiced. Clearly, going further would require the full power of quantum field theory, but this is clearly beyond the scope of the book.

Antoine, J.-P.

2004-01-01

129

Remarks on osmosis, quantum mechanics, and gravity

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

Carroll, Robert

2011-01-01

130

Remarks on osmosis, quantum mechanics, and gravity

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

Robert Carroll

2011-04-03

131

OSP: Quantum-mechanical Measurement

NSDL National Science Digital Library

This set of quantum mechanics java applets, part of the Open Source Physics project, provides simulations that demonstrate the effect of measurement on the time-dependence of quantum states. Exercises are available that demonstrate the results of measurement of energy, position, and momentum on states in potential wells (square well, harmonic oscillator, asymmetric well, etc). Eigenstates, superpositions of eigenstates, and wave packets can all be studied. Tutorials are also available. The material stresses the measurement of a quantum-mechanical wave function. The simulations can be delivered either through the OSP Launcher interface or embedded in html pages. The source code is available, and users are invited to contribute to the collection's development by submitting improvements. The simulations are available through the "View attached documents" link below.

Belloni, Mario; Christian, Wolfgang

2006-06-27

132

Quantum mechanics and brain uncertainty.

This paper argues that molecular governing structures (such as receptors, gating molecules, or ionic channels) which operate pervasively in the brain, often with small number particle systems (as, for example, at the surfaces of membranes, synaptic clefts, or macromolecules), may plausibly be vehicles for the transmutation of quantum mechanical fluctuations to normal-level neural signaling. PMID:17125159

Macgregor, Ronald J

2006-09-01

133

Nine formulations of Quantum Mechanics

NSDL National Science Digital Library

This article provides a comprehensive review of the various formulations of quantum mechanics. The article contains a brief description of each formulation, advantages/disadvantages, application notes, and recommended references for. Recommended references include textbooks using the formulation background information and influential publications.

Styer, Dan; Balkin, Miranda; Becker, Kathryn; Wotherspoon, Tim; Forth, Scott; Kramer, Mark

2005-04-16

134

PT-symmetric quantum mechanics

This paper proposes to broaden the canonical formulation of quantum mechanics. Ordinarily, one imposes the condition H†=H on the Hamiltonian, where † represents the mathematical operation of complex conjugation and matrix transposition. This conventional Hermiticity condition is sufficient to ensure that the Hamiltonian H has a real spectrum. However, replacing this mathematical condition by the weaker and more physical requirement

Carl M. Bender; Stefan Boettcher; Peter N. Meisinger

1999-01-01

135

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.

Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M. [Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck (Austria)

2013-07-07

136

Quantum Mechanics Of Consciousness

A phenomenological approach using the states of spin-like observables is developed to understand the nature of consciousness and the totality of experience. The three states of consciousness are taken to form the triplet of eigenstates of a spin-one entity and are derived as the triplet resulting from the composition of two spins by treating the subject and the object as interacting two-state, spin-half systems with external and internal projections. The state of deep sleep is analysed in the light of this phenomenological approach and a novel understanding of the status of the individual consciousness in this state is obtained. The resulting fourth state i.e. the singlet state is interpreted to correspond to the superconscious state of intuitive experience and is justified by invoking the concept of the universal consciousness as the underlying source of all individual states of experience. It is proposed that the individual experiences result from the operations of four individualizing observables which project out the individual from the universal. The one-to-one correspondence between the individual and the universal states of experience is brought out and their identity in the fourth state is established by showing that all individualizing quantum numbers become zero in this state leaving no trace of any individuality.

Rajat Kumar Pradhan

2009-07-28

137

Quantum Mechanics: Structures, Axioms and Paradoxes

Quantum Mechanics: Structures, Axioms and Paradoxes Diederik Aerts Center Leo Apostel, Brussels show that two of the traditional axioms of quantum ax- iomatics are not satisfied for these `in between., 1999, "Quantum Mechanics; Structures, Axioms and Paradoxes", in Quantum Structures and the Nature

Aerts, Diederik

138

A quantum mechanical model of interference

In this paper an ideal quantum mechanical model of interference is constructed, in particular, the role of the quantum mechanical phase difference of two harmonic modes on the interference picture is investigated.

A. Shalom; J. Zak

1973-01-01

139

Star Products for Relativistic Quantum Mechanics

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

P. Henselder

2007-05-24

140

Quantum Mechanics of Black Holes

NASA Astrophysics Data System (ADS)

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.

Witten, Edward

2012-08-01

141

First Day Handout Phys 430: Quantum Mechanics

First Day Handout Phys 430: Quantum Mechanics (Dated: 18 August 2014) Meeting times: MWF 1:00-1:50 Room: Neckers 410 Text: "Introduction to Quantum Mechanics," 2nd Edition, by D. Griffiths. Instructor Interpretation (e) The Uncertainty Principle (f) Dirac Notation 4. Chapter 4: Quantum Mechanics in Three

Nickrent, Daniel L.

142

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Review of Quantum Mechanics In general, particles

143

On the interpretation of quantum mechanics

After a brief discussion of the reasons for the complete failure of a deterministic interpretation of quantum mechanics (§ 1)Niels Bohr's ideas on quantum mechanics are exposed. The importance of Bohr's idea on the necessity of combining the quantum-mechanical description of atomic objects with a classical description of the instruments is stressed (§ 2).It is pointed out, however, that the

V. A. Fock

1957-01-01

144

On the interpretation of quantum mechanics

After a brief discussion of the reasons for the complete failure of a deterministic interpretation of quantum mechanics (§ 1) Niels Bohr's ideas on quantum mechanics are exposed. The importance of Bohr's idea on the necessity of combining the quantum-mechanical description of atomic objects with a classical description of the instruments is stressed (§ 2). It is pointed out, however,

V. A. Fock

1957-01-01

145

Relativistic Quantum Mechanics and Field Theory

An accessible, comprehensive reference to modern quantum mechanics and field theory. In surveying available books on advanced quantum mechanics and field theory, Franz Gross determined that while established books were outdated, newer titles tended to focus on recent developments and disregard the basics. Relativistic Quantum Mechanics and Field Theory fills this striking gap in the field. With a strong emphasis

Franz Gross

1999-01-01

146

Nonlinear Boundaries in Quantum Mechanics

Based on empirical evidence, quantum systems appear to be strictly linear and gauge invariant. This work uses concise mathematics to show that quantum eigenvalue equations on a one dimensional ring can either be gauge invariant or have a linear boundary condition, but not both. Further analysis shows that non-linear boundaries for the ring restore gauge invariance but lead unexpectedly to eigenfunctions with a continuous eigenvalue spectrum, a discreet subset of which forms a Hilbert space with energy bands. This Hilbert space maintains the principle of superposition of eigenfunctions despite the nonlinearity. The momentum operator remains Hermitian. If physical reality requires gauge invariance, it would appear that quantum mechanics should incorporate these nonlinear boundary conditions.

Arthur Davidson

2011-06-22

147

Time Symmetry and Asymmetry in Quantum Mechanics and Quantum Cosmology

We investigate the origin of the arrow of time in quantum mechanics in the\\u000acontext of quantum cosmology. The ``Copenhagen'' quantum mechanics of measured\\u000asubsystems incorporates a fundamental arrow of time. Extending discussions of\\u000aAharonov, Bergmann and Lebovitz, Griffiths, and others we investigate a\\u000ageneralized quantum mechanics for cosmology that utilizes both an initial and a\\u000afinal density matrix to

Murray Gell-Mann; James B. Hartle

1993-01-01

148

Two dogmas about quantum mechanics

We argue that the intractable part of the measurement problem -- the 'big' measurement problem -- is a pseudo-problem that depends for its legitimacy on the acceptance of two dogmas. The first dogma is John Bell's assertion that measurement should never be introduced as a primitive process in a fundamental mechanical theory like classical or quantum mechanics, but should always be open to a complete analysis, in principle, of how the individual outcomes come about dynamically. The second dogma is the view that the quantum state has an ontological significance analogous to the significance of the classical state as the 'truthmaker' for propositions about the occurrence and non-occurrence of events, i.e., that the quantum state is a representation of physical reality. We show how both dogmas can be rejected in a realist information-theoretic interpretation of quantum mechanics as an alternative to the Everett interpretation. The Everettian, too, regards the 'big' measurement problem as a pseudo-problem, because the Everettian rejects the assumption that measurements have definite outcomes, in the sense that one particular outcome, as opposed to other possible outcomes, actually occurs in a quantum measurement process. By contrast with the Everettians, we accept that measurements have definite outcomes. By contrast with the Bohmians and the GRW 'collapse' theorists who add structure to the theory and propose dynamical solutions to the 'big' measurement problem, we take the problem to arise from the failure to see the significance of Hilbert space as a new kinematic framework for the physics of an indeterministic universe, in the sense that Hilbert space imposes kinematic (i.e., pre-dynamic) objective probabilistic constraints on correlations between events.

Jeffrey Bub; Itamar Pitowsky

2007-12-27

149

Quantum Mechanics in symmetry language

We consider symmetry as a foundational concept in quantum mechanics and rewrite quantum mechanics and measurement axioms in this description. We argue that issues related to measurements and physical reality of states can be better understood in this view. In particular, the abstract concept of symmetry provides a basis-independent definition for observables. Moreover, we show that the apparent projection/collapse of the state as the final step of measurement or decoherence is the result of breaking of symmetries. This phenomenon is comparable with a phase transition by spontaneous symmetry breaking, and makes the process of decoherence and classicality a natural fate of complex systems consisting of many interacting subsystems. Additionally, we demonstrate that the property of state space as a vector space representing symmetries is more fundamental than being an abstract Hilbert space, and its $L2$ integrability can be obtained from the imposed condition of being a representation of a symmetry group and general properties of probability distributions.

Houri Ziaeepour

2014-09-17

150

Quantum Mechanics Beyond Hilbert Space

NASA Astrophysics Data System (ADS)

Going Beyond Hilbert Space Why? The Different Formalisms What Does One Obtain? The Mathematical Formalism Rigged Hilbert Spaces Scales and Lattices of Hilbert Spaces Partial Inner Product Spaces Operators on PIP-Spaces Application in Quantum Mechanics: The Fock-Bargmann Representation - Revisited A RHS of Entire Functions A LHS of Entire Functions Around ? Application in Scattering Theory RHS: Resonances, Gamow Vectors, Arrow of Time LHS: Integral Equations vs. Complex Scaling Conclusion

Antoine, J.-P.

151

Modern Undergraduate Quantum Mechanics Experiments

NSDL National Science Digital Library

The site describes a collection of simplified quantum mechanics experiments developed at Whitman College by Professor Mark Beck. It links to a complete laboratory manual with the following experiments: (1) Spontaneous Parametric Downconversion, (2) Proof of the Existence of Photons, (3) Single Photon Interference, (4) Testing Local Realism Ă la Hardy. The manual also presents documentation for LabView interfaces to the experimental setups. Equipment lists, apparatus pictures, and a collection of links to additional resources is included.

Beck, Mark

2004-07-10

152

Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic-structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first-order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute-in-solvent cluster is solved by second-order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent. PMID:25393373

Hasegawa, Jun-Ya; Yanai, Kazuma; Ishimura, Kazuya

2015-02-01

153

Game Theory in Categorical Quantum Mechanics

Categorical quantum mechanics, which examines quantum theory via dagger-compact closed categories, gives satisfying high-level explanations to the quantum information procedures such as Bell-type entanglement or complementary observables (\\cite{AC}, \\cite{Co}, \\cite{Co2}). Inspired by the fact that Quantum Game Theory can be seen as branch of quantum information, we express Quantum Game Theory procedures using the topological semantics provided by Categorical Quantum Mechanics. We also investigate Bayesian Games with correlation from this novel point of view while considering the connection between Bayesian game theory and Bell non-locality investigated recently by Brunner and Linden \\cite{BL}.

Ali Nabi Duman

2014-05-17

154

I. BASICS OF STATISTICAL MECHANICS AND QUANTUM MECHANICS Markus Holzmann

I. BASICS OF STATISTICAL MECHANICS AND QUANTUM MECHANICS Markus Holzmann LPMMC, Maison de Magist://www.lptl.jussieu.fr/users/markus/cours.html (Dated: March 1, 2010) We introduce basic concepts of classical and quantum statistical mechanics the basic concepts of statistical mechanics: partition function, free energy, density operators. As examples

155

Quantum mechanical light harvesting mechanisms in photosynthesis

NASA Astrophysics Data System (ADS)

More than 10 million billion photons of light strike a leaf each second. Incredibly, almost every red-coloured photon is captured by chlorophyll pigments and initiates steps to plant growth. Last year we reported that marine algae use quantum mechanics in order to optimize photosynthesis [1], a process essential to its survival. These and other insights from the natural world promise to revolutionize our ability to harness the power of the sun. In a recent review [2] we described the principles learned from studies of various natural antenna complexes and suggested how to utilize that knowledge to shape future technologies. We forecast the need to develop ways to direct and regulate excitation energy flow using molecular organizations that facilitate feedback and control--not easy given that the energy is only stored for a billionth of a second. In this presentation I will describe new results that explain the observation and meaning of quantum-coherent energy transfer. [4pt] [1] Elisabetta Collini, Cathy Y. Wong, Krystyna E. Wilk, Paul M. G. Curmi, Paul Brumer, and Gregory D. Scholes, ``Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature'' Nature 463, 644-648 (2010).[0pt] [2] Gregory D. Scholes, Graham R. Fleming, Alexandra Olaya-Castro and Rienk van Grondelle, ``Lessons from nature about solar light harvesting'' Nature Chem. 3, 763-774 (2011).

Scholes, Gregory

2012-02-01

156

Quantum mechanical effects from deformation theory

We consider deformations of quantum mechanical operators by using the novel construction tool of warped convolutions. The deformation enables us to obtain several quantum mechanical effects where electromagnetic and gravitomagnetic fields play a role. Furthermore, a quantum plane can be defined by using the deformation techniques. This in turn gives an experimentally verifiable effect.

Much, A. [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)] [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)

2014-02-15

157

BOOK REVIEWS: Quantum Mechanics: Fundamentals

NASA Astrophysics Data System (ADS)

This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried’s well-known book published by Benjamin in 1966. This was written as a text for a graduate quantum mechanics course, and has become one of the most used and respected accounts of quantum theory, at a level mathematically respectable but not rigorous. Quantum mechanics was already solidly established by 1966, but this second edition gives an indication of progress made and changes in perspective over the last thirty-five years, and also recognises the very substantial increase in knowledge of quantum theory obtained at the undergraduate level. Topics absent from the first edition but included in the second include the Feynman path integral, seen in 1966 as an imaginative but not very useful formulation of quantum theory. Feynman methods were given only a cursory mention by Gottfried. Their practical importance has now been fully recognised, and a substantial account of them is provided in the new book. Other new topics include semiclassical quantum mechanics, motion in a magnetic field, the S matrix and inelastic collisions, radiation and scattering of light, identical particle systems and the Dirac equation. A topic that was all but totally neglected in 1966, but which has flourished increasingly since, is that of the foundations of quantum theory. John Bell’s work of the mid-1960s has led to genuine theoretical and experimental achievement, which has facilitated the development of quantum optics and quantum information theory. Gottfried’s 1966 book played a modest part in this development. When Bell became increasingly irritated with the standard theoretical approach to quantum measurement, Viki Weisskopf repeatedly directed him to Gottfried’s book. Gottfried had devoted a chapter of his book to these matters, titled ‘The Measurement Process and the Statistical Interpretation of Quantum Mechanics’. Gottfried considered the von Neumann or Dirac ‘collapse of state-vector’ (or ‘reduction postulate’ or ‘projection postulate’) was unsatisfactory, as he argued that it led inevitably to the requirement to include ‘consciousness’ in the theory. He replaced this by a more mathematically and conceptually sophisticated treatment in which, following measurement, the density matrix of the correlated measured and measuring systems, rho, is replaced by hat rho, in which the interference terms from rho have been removed. rho represents a pure state, and hat rho a mixture, but Gottfried argued that they are ‘indistinguishable’, and that we may make our replacement, ‘safe in the knowledge that the error will never be found’. Now our combined state is represented as a mixture, it is intuitive, Gottfried argued, to interpret it in a probabilistic way, |cm|2 being the probability of obtaining the mth measurement result. Bell liked Gottfried’s treatment little more than the cruder ‘collapse’ idea of von Neumann, and when, shortly before Bell’s death, his polemical article ‘Against measurement’ was published in the August 1990 issue of Physics World (pages 33-40), his targets included, not only Landau and Lifshitz’s classic Quantum Mechanics, pilloried for its advocacy of old-fashioned collapse, and a paper by van Kampen in Physica, but also Gottfried’s approach. Bell regarded his replacement of rho by hat rho as a ‘butchering’ of the density matrix, and considered, in any case, that even the butchered density matrix should represent co-existence of different terms, not a set of probabilities. Gottfried has replied to Bell ( Physics World, October 1991, pages 34-40; Nature 405, 533-36 (2000)). He has also become a major commentator on Bell’s work, for example editing the section on quantum foundations in the World Scientific edition of Bell’s collected works. Thus it is exceedingly interesting to disco

Whitaker, A.

2004-02-01

158

Treating Time Travel Quantum Mechanically

The fact that closed timelike curves (CTCs) are permitted by general relativity raises the question as to how quantum systems behave when time travel to the past occurs. Research into answering this question by utilising the quantum circuit formalism has given rise to two theories: Deutschian-CTCs (D-CTCs) and "postselected" CTCs (P-CTCs). In this paper the quantum circuit approach is thoroughly reviewed, and the strengths and shortcomings of D-CTCs and P-CTCs are presented in view of their non-linearity and time travel paradoxes. In particular, the "equivalent circuit model"---which aims to make equivalent predictions to D-CTCs, while avoiding some of the difficulties of the original theory---is shown to contain errors. The discussion of D-CTCs and P-CTCs is used to motivate an analysis of the features one might require of a theory of quantum time travel, following which two overlapping classes of new theories are identified. One such theory, the theory of "transition probability" CTCs (T-CTCs), is fully developed. The theory of T-CTCs is shown not to have certain undesirable features---such as time travel paradoxes, the ability to distinguish non-orthogonal states with certainty, and the ability to clone or delete arbitrary pure states---that are present with D-CTCs and P-CTCs. The problems with non-linear extensions to quantum mechanics are discussed in relation to the interpretation of these theories, and the physical motivations of all three theories are discussed and compared.

John-Mark A. Allen

2014-01-20

159

A quantum mechanical model of "dark matter"

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.

V. V. Belokurov; E. T. Shavgulidze

2014-03-28

160

Propagators in polymer quantum mechanics

Polymer Quantum Mechanics is based on some of the techniques used in the loop quantization of gravity that are adapted to describe systems possessing a finite number of degrees of freedom. It has been used in two ways: on one hand it has been used to represent some aspects of the loop quantization in a simpler context, and, on the other, it has been applied to each of the infinite mechanical modes of other systems. Indeed, this polymer approach was recently implemented for the free scalar field propagator. In this work we compute the polymer propagators of the free particle and a particle in a box; amusingly, just as in the non polymeric case, the one of the particle in a box may be computed also from that of the free particle using the method of images. We verify the propagators hereby obtained satisfy standard properties such as: consistency with initial conditions, composition and Green’s function character. Furthermore they are also shown to reduce to the usual Schrödinger propagators in the limit of small parameter ?{sub 0}, the length scale introduced in the polymer dynamics and which plays a role analog of that of Planck length in Quantum Gravity. -- Highlights: •Formulas for propagators of free and particle in a box in polymer quantum mechanics. •Initial conditions, composition and Green’s function character is checked. •Propagators reduce to corresponding Schrödinger ones in an appropriately defined limit. •Results show overall consistency of the polymer framework. •For the particle in a box results are also verified using formula from method of images.

Flores-González, Ernesto, E-mail: eflores@xanum.uam.mx; Morales-Técotl, Hugo A., E-mail: hugo@xanum.uam.mx; Reyes, Juan D., E-mail: jdrp75@gmail.com

2013-09-15

161

Bananaworld: Quantum Mechanics for Primates

This is intended to be a serious paper, in spite of the title. The idea is that quantum mechanics is about probabilistic correlations, i.e., about the structure of information, since a theory of information is essentially a theory of probabilistic correlations. To make this clear, it suffices to consider measurements of two binary-valued observables, x with outcomes a = 0 or 1, performed by Alice in a region A, and y with outcomes b = 0 or 1 performed by Bob in a separated region B --or, to emphasize the banality of the phenomena, two ways of peeling a banana, resulting in one of two tastes. The imagined bananas of Bananaworld are non-standard, with operational or phenomenal probabilistic correlations for peelings and tastes that lie outside the polytope of local correlations. The 'no go' theorems tell us that we can't shoe-horn these correlations into a classical correlation polytope, which has the structure of a simplex, by supposing that something has been left out of the story, without giving up fundamental principles that define what we mean by a physical system. The nonclassical features of quantum mechanics, including the irreducible information loss on measurement, are shown to be generic features of correlations that lie outside the local correlation polytope. As far as the conceptual problems are concerned, we might as well talk about bananas.

Jeffrey Bub

2013-01-08

162

Principles of a 2nd Quantum Mechanics

A qualitative but formalized representation of microstates is first established quite independently of the quantum mechanical mathematical formalism, exclusively under epistemological-operational-methodological constraints. Then, using this representation as a reference-and-imbedding-structure, the foundations of an intelligible reconstruction of the Hilbert-Dirac formulation of Quantum Mechanics is developed. Inside this reconstruction the measurement problem as well as the other major problems raised by the quantum mechanical formalism, dissolve.

Mioara Mugur-Schächter

2014-10-23

163

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Camilleri, Kristian

2011-09-01

164

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Camilleri, Kristian

2009-02-01

165

The multidimensional N=4 supersymmetric (SUSY) quantum mechanics (QM) is constructed using the superfield approach. As a result, the component form of the classical and quantum Lagrangian and Hamiltonian is obtained. In the SUSY QM considered, both classical and quantum N=4 algebras include central charges, and this opens various possibilities for partial supersymmetry breaking. It is shown that quantum-mechanical models with

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

2000-01-01

166

Quantum Statistical Mechanics. III. Equilibrium Probability

Given are a first principles derivation and formulation of the probabilistic concepts that underly equilibrium quantum statistical mechanics. The transition to non-equilibrium probability is traversed briefly.

Phil Attard

2014-04-10

167

Bohmian Mechanics and the Quantum Revolution

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

Sheldon Goldstein

1995-12-26

168

Quantum mechanics: A new chapter?

We review the conceptual problems in quantum mechanics on a fundamental level. It is shown that the proposed model of extended electrons and a clear understanding of rotations in three dimensional space solve a large part of these problems, in particular the problems related to the ontological status and physical meaning of wavefunctions. It also solves the problem of non-locality. The experimental results obtained in Yves Couder's group and theoretical results by Gerdard Gr\\"ossing indicate that the wave-like distribution of trajectories of electrons in interference experiments are most likely due to the quantized interactions leading to a discrete set of transferred momenta. A separate experimental confirmation of this interpretation for double-slit interferometry of photons has been given by the group of Steinberg.

Werner A. Hofer

2012-09-05

169

Interactive Learning Tutorials on Quantum Mechanics

NSDL National Science Digital Library

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

Singh, Chandralekha

2013-08-08

170

Testing quantum mechanics: a statistical approach

NASA Astrophysics Data System (ADS)

As experiments continue to push the quantum-classical boundary using increasingly complex dynamical systems, the interpretation of experimental data becomes more and more challenging: when the observations are noisy, indirect, and limited, how can we be sure that we are observing quantum behavior? This tutorial highlights some of the difficulties in such experimental tests of quantum mechanics, using optomechanics as the central example, and discusses how the issues can be resolved using techniques from statistics and insights from quantum information theory.

Tsang, Mankei

2013-12-01

171

Thermodynamic integration from classical to quantum mechanics

We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable.

Habershon, Scott [Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Manolopoulos, David E. [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

2011-12-14

172

NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS #

NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS # Walid K. Abou Salem + Institut f recent progress in deriving the fundamental laws of thermodynamics (0 th , 1 st and 2 nd Âlaw) from nonequilibrium quantum statistical mechanics. Basic thermodynamic notions are clarified and di#erent reversible

173

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Relativity (Why it makes sense) Thursday, May 7

174

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Friday, May 15, 2009 #12;Quark Summary mesons and baryons

175

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Scattering Summary the best way to study

176

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Review of Relativity The laws of physics

177

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification that is naturally solved by string theory Strings vibrating in a variety of ways give rise to particles of different

178

From Quantum Mechanics to String Theory

From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Friday, June 19, 2009 #12;String Theory Origins We introduced string theory as a possible solution to our

179

Uncertainty and complementarity in axiomatic quantum mechanics

In this work an investigation of the uncertainty principle and the complementarity principle is carried through. A study of the physical content of these principles and their representation in the conventional Hilbert space formulation of quantum mechanics forms a natural starting point for this analysis. Thereafter is presented more general axiomatic framework for quantum mechanics, namely, a probability function formulation

Pekka J. Lahti

1980-01-01

180

PERSPECTIVE Quantum Mechanics of Black Holes

PERSPECTIVE Quantum Mechanics of Black Holes Edward Witten The popular conception of black holes reflects the behavior of the massive black holes found by astronomers and described by classical general to understand the behavior of black holes from a quantum mechanical point of view, however, have arrived

181

Polymer quantum mechanics and its continuum limit

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.

Corichi, Alejandro [Instituto de Matematicas, Unidad Morelia, Universidad Nacional Autonoma de Mexico, UNAM-Campus Morelia, A. Postal 61-3, Morelia, Michoacan 58090 (Mexico); Departamento de Gravitacion y Teoria de Campos, Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, A. Postal 70-543, Mexico D.F. 04510 (Mexico); Institute for Gravitational Physics and Geometry, Physics Department, Pennsylvania State University, University Park, Pennsylvania 16802 (United States); Vukasinac, Tatjana [Facultad de Ingenieria Civil, Universidad Michoacana de San Nicolas de Hidalgo, Morelia, Michoacan 58000 (Mexico); Zapata, Jose A. [Instituto de Matematicas, Unidad Morelia, Universidad Nacional Autonoma de Mexico, UNAM-Campus Morelia, A. Postal 61-3, Morelia, Michoacan 58090 (Mexico)

2007-08-15

182

Time Symmetry and Asymmetry in Quantum Mechanics and Quantum Cosmology

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

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

1993-01-01

183

Topological Strings from Quantum Mechanics

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

Alba Grassi; Yasuyuki Hatsuda; Marcos Marino

2014-11-27

184

Operational Axioms for Quantum Mechanics

The mathematical formulation of Quantum Mechanics in terms of complex Hilbert space is derived for finite dimensions, starting from a general definition of physical experiment and from five simple Postulates concerning experimental accessibility and simplicity. For the infinite dimensional case, on the other hand, a C*-algebra representation of physical transformations is derived, starting from just four of the five Postulates via a Gelfand-Naimark-Segal (GNS) construction. The present paper simplifies and sharpens the previous derivation in Ref. [1]. The main ingredient of the axiomatization is the postulated existence of faithful states that allows one to calibrate the experimental apparatus. Such notion is at the basis of the operational definitions of the scalar product and of the transposed of a physical transformation. What is new in the present paper with respect to Ref. [1], is the operational deduction of an involution corresponding to the complex-conjugation for effects, whose extension to transformations allows to define the adjoint of a transformation when the extension is composition-preserving. The existence of such composition-preserving extension among possible extensions is analyzed.

D'Ariano, Giacomo Mauro [QUIT Group, Dipartimento di Fisica 'A. Volta', via Bassi 6, I-27100 Pavia (Italy); Department of Electrical and Computer Engineering, Northwestern University, Evanston, IL 60208 (United States)

2007-02-21

185

Operational Axioms for Quantum Mechanics

The mathematical formulation of Quantum Mechanics in terms of complex Hilbert space is derived for finite dimensions, starting from a general definition of "physical experiment" and from five simple Postulates concerning "experimental accessibility and simplicity". For the infinite dimensional case, on the other hand, a C*-algebra representation of physical transformations is derived, starting from just four of the five Postulates via a Gelfand-Naimark-Segal (GNS) construction. The present paper simplifies and sharpens the previous derivation in version 1. The main ingredient of the axiomatization is the postulated existence of "faithful states" that allows one to calibrate the experimental apparatus. Such notion is at the basis of the operational definitions of the scalar product and of the "transposed" of a physical transformation. What is new in the present paper with respect to quant-ph/0603011 is the operational deduction of an involution corresponding to the "complex-conjugation" for effects, whose extension to transformations allows to define the "adjoint" of a transformation when the extension is composition-preserving.

Giacomo Mauro D'Ariano

2006-11-08

186

Kinetic potentials in quantum mechanics

NASA Astrophysics Data System (ADS)

Suppose that the Hamiltonian H=-?+vf(r) represents the energy of a particle which moves in an attractive central potential and obeys nonrelativistic quantum mechanics. The discrete eigenvalues Enl=Fnl(v) of H may be expressed as a Legendre transformation Fnl(v)=mins?0(s+vfŻnl(s)), n=1,2,3,..., l=0,1,2,..., where the ``kinetic potentials'' fŻnl(s) associated with f(r) are defined by fŻnl(s) =infDnl sup??Dnl, ???=1 ? ?(r) f ([?,-??)/s]1/2r)?(r)d3r, and Dnl is an n-dimensional subspace of L2(R3) labeled by Ylm(?,?), m=0, and contained in the domain D(H) of H. If the potential has the form f(r)=?Ni=1 g(i)( f(i)(r)) then in many interesting cases it turns out that the corresponding kinetic potentials can be closely approximated by ?Ni=1 g(i)( fŻnl(i)(s)). This nice behavior of the kinetic potentials leads to a constructive global approximation theory for Schrödinger eigenvalues. As an illustration, detailed recipes are provided for arbitrary linear combinations of power-law potentials and the log potential. For the linear plus Coulomb potential and the quartic anharmonic oscillator the approximate eigenvalues are compared to accurate values found by numerical integration.

Hall, Richard L.

1984-09-01

187

Quantum mechanical studies of lincosamides.

Lincosamides are a class of antibiotics used both in clinical and veterinary practice for a wide range of pathogens. This group of drugs inhibits the activity of the bacterial ribosome by binding to the 23S RNA of the large ribosomal subunit and blocking protein synthesis. Currently, three X-ray structures of the ribosome in complex with clindamycin are available in the Protein Data Bank, which reveal that there are two distinct conformations of the pyrrolidinyl propyl group of the bound clindamycin. In this work, we used quantum mechanical methods to investigate the probable conformations of clindamycin in order to explain the two binding modes in the ribosomal 23S RNA. We studied three lincosamide antibiotics: clindamycin, lincomycin, and pirlimycin at the B3LYP level with the 6-31G** basis set. The focus of our work was to connect the conformational landscape and electron densities of the two clindamycin conformers found experimentally with their physicochemical properties. For both functional conformers, we applied natural bond orbital (NBO) analysis and the atoms in molecules (AIM) theory, and calculated the NMR parameters. Based on the results obtained, we were able to show that the structure with the intramolecular hydrogen bond C=O…H-O is the most stable conformer of clindamycin. The charge transfer between the pyrrolidine-derivative ring and the six-atom sugar (methylthiolincosamide), which are linked via an amide bond, was found to be the dominant factor influencing the high stability of this conformer. PMID:22116607

Kulczycka-Mierzejewska, Katarzyna; Trylska, Joanna; Sadlej, Joanna

2012-06-01

188

Comment on Consistent Interpretation of Quantum Mechanics Using Quantum Trajectories

Recently, Griffiths presented a generalization of the consistent history approach to quantum mechanics. I can easily construct all possible complete families satisfying Griffiths' "noninterference conditions". Since only trivial families exist one may conclude that Griffiths' proposal has not got farther than the ordinary theory of quantum measurement.

Lajos Diosi

1993-04-27

189

Quantum mechanical wavepacket transport in quantum cascade laser structures

We present a viewpoint of the transport process in quantum cascade laser structures in which spatial transport of charge through the structure is a property of coherent quantum mechanical wave functions. In contrast, scattering processes redistribute particles in energy and momentum but do not directly cause spatial motion of charge.

S.-C. Lee; F. Banit; M. Woerner; A. Wacker

2006-01-01

190

Canonical distribution and incompleteness of quantum mechanics

The paper discusses the physical groundlessness of the models used for the derivation of canonical distribution and provides the experimental data demonstrating the incompleteness of quantum mechanics. The possibility of using statistical ensembles is presented as a consequence of the existence of probabilistic processes which are not accounted for by quantum mechanics. The paper provides a new analytical derivation of canonical distribution for macrosystems which takes into account subquantum processes. The paper discusses the possibility of the experimental study of a probability which is beyond quantum mechanics.

V. A. Skrebnev

2014-05-05

191

Playing Games with Quantum Mechanics

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

Simon J. D. Phoenix; Faisal Shah Khan

2012-02-21

192

Visual Quantum Mechanics: Online Interactive Programs

NSDL National Science Digital Library

The Visual Quantum Mechanics project, from the Physics Education Group of Kansas State University's Department of Physics, develops innovative ways to "introduce quantum physics to high school and college students who do not have a background in modern physics or higher level math." Funded by the National Science Foundation, this resource for educators provides interactive computer visualizations and animations that introduce quantum mechanics. The interactive programs (which require Shockwave) include a spectroscopy lab suite, a probability illustrator, an energy band creator, quantum tunneling, a color creator (a Java version is also available), a wave function sketcher, a wave packet explorer, an energy diagram explorer, a diffraction suite, and a hydrogen spectroscopy program. These online demonstrations should prove to be excellent visual, hands-on teaching aids when introducing concepts involving quantum mechanics. Users can download Shockwave at the site.

193

Strange Bedfellows: Quantum Mechanics and Data Mining

Last year, in 2008, I gave a talk titled Quantum Calisthenics. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantum mechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.

Weinstein, Marvin; /SLAC

2009-12-16

194

Strange Bedfellows: Quantum Mechanics and Data Mining

Last year, in 2008, I gave a talk titled {\\it Quantum Calisthenics}. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantum mechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.

Marvin Weinstein

2009-11-03

195

On the Gravitization of Quantum Mechanics 1: Quantum State Reduction

NASA Astrophysics Data System (ADS)

This paper argues that the case for "gravitizing" quantum theory is at least as strong as that for quantizing gravity. Accordingly, the principles of general relativity must influence, and actually change, the very formalism of quantum mechanics. Most particularly, an "Einsteinian", rather than a "Newtonian" treatment of the gravitational field should be adopted, in a quantum system, in order that the principle of equivalence be fully respected. This leads to an expectation that quantum superpositions of states involving a significant mass displacement should have a finite lifetime, in accordance with a proposal previously put forward by Diósi and the author.

Penrose, Roger

2014-05-01

196

Quantum-Mechanical Model of Spacetime

We consider a possibility to construct a quantum-mechanical model of spacetime, where Planck size quantum black holes act as the fundamental constituents of space and time. Spacetime is assumed to be a graph, where black holes lie on the vertices. Our model implies that area has a discrete spectrum with equal spacing. At macroscopic length scales our model reproduces Einstein's

Jarmo Makela

2007-01-01

197

Quantum Mechanics and the Generalized Uncertainty Principle

The generalized uncertainty principle has been described as a general consequence of incorporating a minimal length from a theory of quantum gravity. We consider a simple quantum mechanical model where the operator corresponding to position has discrete eigenvalues and show how the generalized uncertainty principle results for minimum uncertainty wave packets.

Jang Young Bang; Micheal S. Berger

2006-11-30

198

Quantum mechanics and the generalized uncertainty principle

The generalized uncertainty principle has been described as a general consequence of incorporating a minimal length from a theory of quantum gravity. We consider a simple quantum mechanical model where the operator corresponding to position has discrete eigenvalues and show how the generalized uncertainty principle results for minimum uncertainty wave packets.

Bang, Jang Young; Berger, Micheal S. [Physics Department, Indiana University, Bloomington, Indiana 47405 (United States)

2006-12-15

199

Quantum mechanics as electrodynamics of curvilinear waves

The suggested theory is the new quantum mechanics (QM) interpretation.The\\u000aresearch proves that QM represents the electrodynamics of the curvilinear\\u000aclosed (non-linear) waves. It is entirely according to the modern\\u000ainterpretation and explains the particularities and the results of the quantum\\u000afield theory.

Alexander G. Kyriakos

2002-01-01

200

Space time symmetry in quantum mechanics

New prescription to treat position and time equally in quantum mechanics is presented. Using this prescription, we could successfully derive some interesting formulae such as time-of-arrival for a free particle and quantum tunneling formula. The physical interpretation will be discussed.

Zinkoo Yun

2014-02-26

201

The Compton effect: Transition to quantum mechanics

The discovery of the Compton effect at the end of 1922 was a decisive event in the transition to the new quantum mechanics of 1925-1926 because it stimulated physicists to examine anew the fundamental problem of the interaction between radiation and matter. I first discuss Albert Einstein's light-quantum hypothesis of 1905 and why physicists greeted it with extreme skepticism, despite

R. H. Stuewer

2000-01-01

202

Quantum Semiotics: A Sign Language for Quantum Mechanics

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

Prashant

2006-01-01

203

Supersymmetric q-deformed quantum mechanics

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

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

2012-06-27

204

Lecture Notes in Quantum Mechanics Doron Cohen

formula Â· Fermi golden rule Â· Markovian master equations Â· Cross section / Born Â· The adiabatic equation Â· Spherical geometry, phase shifts Â· Cross section, optical theorem, resonances Quantum mechanics in practice

Cohen, Doron

205

Fundamental Quantum Mechanics--A Graphic Presentation

ERIC Educational Resources Information Center

Describes a presentation of basic quantum mechanics for nonscience majors that relies on a computer-generated graphic display to circumvent the usual mathematical difficulties. It allows a detailed treatment of free-particle motion in a wave picture. (MLH)

Wise, M. N.; Kelley, T. G.

1977-01-01

206

Student Difficulties with Energy in Quantum Mechanics

NSDL National Science Digital Library

This website contains the results of a study on student difficulties in understanding energy in quantum mechanics. The most common misconceptions are listed. This content was presented to the 1997 meeting of the AAPT.

Redish, Edward F.; Bao, Lei; Jolly, Pratibha

2005-07-26

207

Stochastic Models of Quantum Mechanics - A Perspective

A subjective survey of stochastic models of quantum mechanics is given along with a discussion of some key radiative processes, the clues they offer, and the difficulties they pose for this program. An electromagnetic basis for deriving quantum mechanics is advocated, and various possibilities are considered. It is argued that only non-local or non-causal theories are likely to be a successful basis for such a derivation.

Mark P. Davidson

2006-10-06

208

Simple New Axioms for Quantum Mechanics

The space P of pure states of any physical system, classical or quantum, is identified as a Poisson space with a transition probability. The latter is a function p: PxP -> [0,1]; in addition, a Poisson bracket is defined for functions on P. These two structures are connected through unitarity. Classical and quantum mechanics are each characterized by a simple axiom on the transition probability p. Unitarity then determines the Poisson bracket of quantum mechanics up to a multiplicative constant (identified with Planck's constant). Superselection rules are naturally incorporated.

N. P. Landsman

1996-04-10

209

Testing foundations of quantum mechanics with photons

The foundational ideas of quantum mechanics continue to give rise to counterintuitive theories and physical effects that are in conflict with a classical description of Nature. Experiments with light at the single photon level have historically been at the forefront of tests of fundamental quantum theory and new developments in photonics engineering continue to enable new experiments. Here we review recent photonic experiments to test two foundational themes in quantum mechanics: wave-particle duality, central to recent complementarity and delayed-choice experiments; and Bell nonlocality where recent theoretical and technological advances have allowed all controversial loopholes to be separately addressed in different photonics experiments.

Peter Shadbolt; Jonathan C. F. Matthews; Anthony Laing; Jeremy L. O'Brien

2015-01-15

210

Projection evolution in quantum mechanics

We propose a model of time evolution of quantum objects which unites the unitary evolution and the measurement procedures. The model allows to treat the time on equal footing with other dynamical variables.

A. Gozdz; M. Pietrow; M. Debicki

2005-08-08

211

Modal Interpretations of Quantum Mechanics and Relativity: A Reconsideration

Two of the main interpretative problems in quantum mechanics are the so-called measurement problem and the question of the compatibility of quantum mechanics with relativity theory. Modal interpretations of quantum mechanics were designed to solve both of these problems. They are no-collapse (typically) indeterministic interpretations of quantum mechanics that supplement the orthodox state description of physical systems by a set

Joseph Berkovitz; Meir Hemmo

2005-01-01

212

NASA Astrophysics Data System (ADS)

We show that the hybrid quantum mechanical/effective fragment potential (QM/EFP) can be a very effective and practical quantum mechanical molecular dynamics method, when it is properly combined with well-developed traditional molecular dynamics (MD) techniques. QM/EFP-MD simulations on intra-molecular proton transfer of glycine with 290 EFP waters yielded accurate free energy change and reaction barrier of the zwitterion ? neutral form conversion. Water rearrangements turned out to be the main driving force of the proton transfer.

Choi, Cheol Ho; Re, Suyong; Feig, Michael; Sugita, Yuji

2012-06-01

213

Quantum ballistic evolution in quantum mechanics: Application to quantum computers

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

Paul Benioff

1996-01-01

214

Statistical mechanics based on fractional classical and quantum mechanics

The purpose of this work is to study some problems in statistical mechanics based on the fractional classical and quantum mechanics. At first stage we have presented the thermodynamical properties of the classical ideal gas and the system of N classical oscillators. In both cases, the Hamiltonian contains fractional exponents of the phase space (position and momentum). At the second stage, in the context of the fractional quantum mechanics, we have calculated the thermodynamical properties for the black body radiation, studied the Bose-Einstein statistics with the related problem of the condensation and the Fermi-Dirac statistics.

Korichi, Z.; Meftah, M. T., E-mail: mewalid@yahoo.com [Physics Department, LRPPS Laboratory, Ouargla University, Ouargla 30000 (Algeria)

2014-03-15

215

Quantum mechanics as "space-time statistical mechanics"?

In this paper we discuss and analyse the idea of trying to see (non-relativistic) quantum mechanics as a ``space-time statistical mechanics'', by using the classical statistical mechanical method on objective microscopic space-time configurations. It is argued that this could perhaps be accomplished by giving up the assumption that the objective ``state'' of a system is independent of a future measurement performed on the system. This idea is then applied in an example of quantum state estimation on a qubit system.

Anders Mĺnsson

2005-01-24

216

Weak measurements in quantum mechanics

The article recapitulates the concept of weak measurement in its broader sense encapsulating the trade between asymptotically weak measurement precision and asymptotically large measurement statistics. Essential applications in time-continuous measurement and in postselected measurement are presented both in classical and in quantum contexts. We discuss the anomalous quantum weak value in postselected measurement. We concentrate on the general mathematical and physical aspects of weak measurements and we do not expand on their interpretation. Particular applications, even most familiar ones, are not subject of the article which was written for Elsevier's Encyclopedia of Mathematical Physics.

Lajos Diosi

2005-05-10

217

Notes on Quantum Mechanics and Consciousness

There have lately been a variety of attempts to connect, or even explain, if not in fact, reduce human consciousness to quantum mechanical processes. Such attempts tend to draw a sharp and fundamental distinction between the role of consciousness in classical mechanics, and on the other hand, in quantum mechanics, with an insistence on the assumed exceptional character of the latter. What is strangely missed, however, is the role of human consciousness as such in the very discovery or creation of both of these physical theories. And this a priori role is far more important than all the possible a posteriori interplays between consciousness and the mentioned two theories of physics, interplays which may happen during one or another specific experiment, measurement, and so on. In this regard it is suggested that the specific features human consciousness may exhibit during interactions with quantum mechanical systems may as well have other explanations which do not appear to be less plausible, or less well founded.

Elemer E Rosinger

2005-08-13

218

Quantum Mechanics, Spacetime Locality, and Gravity

NASA Astrophysics Data System (ADS)

Quantum mechanics introduces the concept of probability at the fundamental level, yielding the measurement problem. On the other hand, recent progress in cosmology has led to the "multiverse" picture, in which our observed universe is only one of the many, bringing an apparent arbitrariness in defining probabilities, called the measure problem. In this paper, we discuss how these two problems are related with each other, developing a picture for quantum measurement and cosmological histories in the quantum mechanical universe. In order to describe the cosmological dynamics correctly within the full quantum mechanical context, we need to identify the structure of the Hilbert space for a system with gravity. We argue that in order to keep spacetime locality, the Hilbert space for dynamical spacetime must be defined only in restricted spacetime regions: in and on the (stretched) apparent horizon as viewed from a fixed reference frame. This requirement arises from eliminating all the redundancies and overcountings in a general relativistic, global spacetime description of nature. It is responsible for horizon complementarity as well as the "observer dependence" of horizons/spacetime—these phenomena arise to represent changes of the reference frame in the relevant Hilbert space. This can be viewed as an extension of the Poincaré transformation in the quantum gravitational context. Given an initial condition, the evolution of the multiverse state obeys the laws of quantum mechanics—it evolves deterministically and unitarily. The beginning of the multiverse, however, is still an open issue.

Nomura, Yasunori

2013-08-01

219

BOOK REVIEWS: Quantum Mechanics: Fundamentals

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

Kurt Gottfri; Tung-Mow Yan

2004-01-01

220

Quantum Mechanics and Algorithmic Randomness

A long sequence of tosses of a classical coin produces an apparently random bit string, but classical randomness is an illusion: the algorithmic information content of a classically-generated bit string lies almost entirely in the description of initial conditions. This letter presents a simple argument that, by contrast, a sequence of bits produced by tossing a quantum coin is, almost

Ulvi Yurtsever

1998-01-01

221

Zeno Dynamics in Quantum Statistical Mechanics

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. Further, 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.

Andreas U. Schmidt

2002-07-11

222

Cyclic nucleotide phosphodiesterases (PDEs) constitute a large superfamily of enzymes regulating concentrations of intracellular second messengers cAMP and cGMP through PDE-catalyzed hydrolysis. Although three-dimensional x-ray crystal structures of PDE4 and PDE5 have been reported, it is uncertain whether a critical, second bridging ligand (BL2) in the active site is H2O or HO? because hydrogen atoms cannot be determined by x-ray

Ying Xiong; Hai-Ting Lu; Yongjian Li; Guang-Fu Yang; Chang-Guo Zhan

2006-01-01

223

Statistical mechanics of disordered quantum optimization

NASA Astrophysics Data System (ADS)

The classical statistical mechanical approach to complexity theory proceeds from the study of ensembles of computationally intractable optimization problems as a species of unusual disordered magnetic systems. Over the last thirty years, researchers have used this approach to supplement worst-case hardness results encoded by complexity theory with detailed information about thermodynamic and dynamic phase transitions in the structure of typical cases. This exchange of ideas between classical statistical mechanics and computer science enabled the development of important heuristic algorithms such as simulated annealing and survey propagation and further refined our understanding of glassiness and critical slowing in physical disordered systems. In this thesis, we map out an analogous program in the quantum context. The question is simple: what can quantum statistical mechanics reveal about the difficulty of solving hard quantum optimization problems? Or more directly, what makes those problems hard even for quantum computers? In this pursuit, we introduce the study of ensembles of optimization problems whose complexity status is intrinsically quantum mechanical (Part I) and develop techniques to study quantum spin glasses and the transverse field adiabatic algorithm applied to classically hard random optimization problems (Part II). In particular, we introduce the study of random quantum satisfiability (QSAT) and identify the coarse aspects of its phase diagram, including a new form of entanglement transition. We generalize the cavity method to the study of quantum models and use it to study the transverse field Ising glass and frustrated AKLT models on the Bethe lattice. We further apply the cavity method to extract Griffiths-McCoy singularities in a diluted (classical) ferromagnet and finally observe that there are no Goldstone bosons on the Bethe lattice.

Laumann, Christopher Richard

224

Testing the limits of quantum mechanical superpositions

Quantum physics has intrigued scientists and philosophers alike, because it challenges our notions of reality and locality--concepts that we have grown to rely on in our macroscopic world. It is an intriguing open question whether the linearity of quantum mechanics extends into the macroscopic domain. Scientific progress over the last decades inspires hope that this debate may be decided by table-top experiments.

Markus Arndt; Klaus Hornberger

2014-10-01

225

On Time. 6b: Quantum Mechanical Time

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

C. K. Raju

2008-08-09

226

Optimal guidance law in quantum mechanics

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 ?(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex state–space dynamics for ?(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 ?{sup ?}?. -- 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.

Yang, Ciann-Dong, E-mail: cdyang@mail.ncku.edu.tw; Cheng, Lieh-Lieh, E-mail: leo8101@hotmail.com

2013-11-15

227

Concurrent quantum/continuum coupling analysis of nanostructures Dong Qian a,*, Wing Kam Liu b

the quantum-mechanical model with the continuum model is developed. This approach is then used to study mapping with the quan- tum-mechanical model. A unique feature of this coarse-grained model is that it does-binding; Meshfree methods; Quantum mechanics; Molecular mechanics 1. Introduction The study of carbon nanotube (CNT

Qian, Dong

228

Multichannel framework for singular quantum mechanics

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

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

2014-01-15

229

Timeless path integral for relativistic quantum mechanics

NASA Astrophysics Data System (ADS)

Starting from the canonical formalism of relativistic (timeless) quantum mechanics, the formulation of a timeless path integral is rigorously derived. The transition amplitude is reformulated as the sum, or functional integral, over all possible paths in the constraint surface specified by the (relativistic) Hamiltonian constraint, and each path contributes with a phase identical to the classical action divided by ?. The timeless path integral manifests the timeless feature as it is completely independent of the parametrization for paths. For the special case that the Hamiltonian constraint is a quadratic polynomial in momenta, the transition amplitude admits the timeless Feynman's path integral over the (relativistic) configuration space. Meanwhile, the difference between relativistic quantum mechanics and conventional nonrelativistic (with time) quantum mechanics is elaborated on in light of the timeless path integral.

Chiou, Dah-Wei

2013-06-01

230

Two basic Uncertainty Relations in Quantum Mechanics

In the present article, we discuss two types of uncertainty relations in Quantum Mechanics-multiplicative and additive inequalities for two canonical observables. The multiplicative uncertainty relation was discovered by Heisenberg. Few years later (1930) Erwin Schroedinger has generalized and made it more precise than the original. The additive uncertainty relation is based on the three independent statistical moments in Quantum Mechanics-Cov(q,p), Var(q) and Var(p). We discuss the existing symmetry of both types of relations and applicability of the additive form for the estimation of the total error.

Angelow, Andrey [Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko chaussee, 1784 Sofia (Bulgaria)

2011-04-07

231

First-Person Plural Quantum Mechanics

Doing justice to quantum mechanics calls for a deeper examination of the relations between our experience, its objects, and its subjects than either third-person interpretations or the first-person singular interpretation of the QBist permit. The metaphysical space opened by Bohr's employment of the "Kantian wedge" between the objective world, about which we can communicate, and the world "in itself" allows quantum mechanics to unfold its metaphysical potential. This in turn makes it possible to go a long way towards bridging the epistemological gap between the empirical and transcendental conceptions of reality.

Ulrich Mohrhoff

2014-10-22

232

Equivariant Localization for Supersymmetric Quantum Mechanics

We apply equivariant localization to supersymmetric quantum mechanics and show that the partition function localizes on the instantons of the theory. Our construction of equivariant cohomology for SUSY quantum mechanics is different than the ones that already exist in the literature. A hidden bosonic symmetry is made explicit and the supersymmetry is extended. New bosonic symmetry is the square of the new fermionic symmetry. The D term is now the parameter of the bosonic symmetry. This construction provides us with an equivariant complex together with a Cartan differential and makes the use of localization principle possible.

Levent Akant

2005-05-26

233

A new introductory quantum mechanics curriculum

NASA Astrophysics Data System (ADS)

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

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

2014-01-01

234

NASA Astrophysics Data System (ADS)

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.

Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G. B.

2014-08-01

235

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. PMID:24747859

Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B

2014-08-14

236

From Cbits to Qbits: Teaching computer scientists quantum mechanics

NSDL National Science Digital Library

In this article, a strategy is suggested for teaching mathematically literate students, with no background in physics, just enough quantum mechanics for them to understand and develop algorithms in quantum computation and quantum information theory.

Mermin, N. D.

2004-04-29

237

Emergence of Quantum Mechanics from a Sub-Quantum Statistical Mechanics

NASA Astrophysics Data System (ADS)

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

Grössing, Gerhard

2015-10-01

238

Quantum statistical mechanics, L-series, Anabelian Geometry

Quantum statistical mechanics, L-series, Anabelian Geometry Matilde Marcolli Adem Lectures, Mexico City, January 2011 Matilde Marcolli Quantum statistical mechanics, L-series, Anabelian Geometry #12 Mechanics, L-series and Anabelian Geometry, arXiv:1009.0736 Matilde Marcolli Quantum statistical mechanics

Marcolli, Matilde

239

Although time measurements are routinely performed in laboratories, their theoretical description is still an open problem. Correspondingly, 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 $\\|1_Re^{-iHt}\\psi\\|_2^2 \\leq C t^{-3}$ have been derived, where $\\psi$ 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 $\\|1_K S^{(n)}\\|_\\infty \\leq C_{n,K} $ have been established, with $n=1,2,3$, and the constants $C_{n,K}$ explicitly known.

Nicola Vona

2014-03-11

240

Open Source Physics: Quantum Mechanical Measurement

NSDL National Science Digital Library

This set of quantum mechanics java applets, part of the Open Source Physics project, provides simulations that demonstrate the effect of measurement on the time-dependence of quantum states. Exercises are available that demonstrate the results of measurement of energy, position, and momentum on states in potential wells (square well, harmonic oscillator, asymmetric well, etc). Eigenstates, superpositions of eigenstates, and wave packets can all be studied. Tutorials are also available. The material stresses the measurement of a quantum-mechanical wave function. The simulations can be delivered either through the OSP Launcher interface or embedded in html pages. The source code is available, and users are invited to contribute to the collection's development by submitting improvements. The simulations are available through the "View attached documents" link below.

Belloni, Mario; Christian, Wolfgang

2008-06-02

241

Quantum mechanics and the time travel paradox

The closed causal chains arising from backward time travel do not lead to paradoxes if they are self consistent. This raises the question as to how physics ensures that only self-consistent loops are possible. We show that, for one particular case at least, the condition of self consistency is ensured by the interference of quantum mechanical amplitudes associated with the loop. If this can be applied to all loops then we have a mechanism by which inconsistent loops eliminate themselves.

David T. Pegg

2005-06-17

242

Student Difficulties with Quantum Mechanics Formalism

NSDL National Science Digital Library

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

Singh, Chandralekha

2007-06-26

243

Quantum Mechanics Studies of Cellobiose Conformations

Technology Transfer Automated Retrieval System (TEKTRAN)

Three regions of the Phi,Psi space of cellobiose were analyzed with quantum mechanics. A central region, in which most crystal structures are found, was covered by a 9 x 9 grid of 20° increments of Phi and Psi. Besides these 81 constrained minimizations, we studied two central sub-regions and two re...

244

Is Quantum Mechanics needed to explain consciousness ?

In this short comment to a recent contribution by E. Manousakis [1] it is argued that the reported agreement between the measured time evolution of conscious states during binocular rivalry and predictions derived from quantum mechanical formalisms does not require any direct effect of QM. The recursive consumption analysis process in the Ouroboros Model can yield the same behavior.

Knud Thomsen

2007-11-13

245

Vlasov hydrodynamics of a quantum mechanical model

We derive the Vlasov hydrodynamics from the microscopic equations of a quantum mechanical model, which simulates that of an assembly of gravitating particles. In addition we show that the local microscopic dynamics of the model corresponds, on a suitable time-scale, to that of an ideal Fermi gas.

Heide Narnhofer; Geoffrey L. Sewell

1981-01-01

246

Quantum mechanical model for Maya Blue

This work is about Maya Blue (MB), a pigment developed by Mesoamerican civilizations between the 5th and 16th centuries from an aluminosilicate mineral (palygorskite) and an organic dye (indigo). Two different supramolecular quantum-mechanical models afford explanations for the unusual stability of MB based on the oxidation of the indigo molecule during the heating process and its interaction with palygorskite. A

María E. Fuentes; Brisa Peńa; César Contreras; Ana L. Montero; Russell Chianelli; Manuel Alvarado; Ramón Olivas; Luz M. Rodríguez; Héctor Camacho; Luis A. Montero-Cabrera

2008-01-01

247

A Quantum Mechanical Model of Spherical Supermembranes

We present a quantum mechanical model of spherical supermembranes. Using superfields to represent the Cartesian coordinates of the membrane, we are able to exactly determine its supersymmetric vacua. We find there are two classical vacua, one corresponding to an extended membrane and one corresponding to a point-like membrane. Instanton effects then lift these vacua to massive states. Similarities to spherical

John Conley; Ben Geller; Mark G. Jackson; Laura Pomerance; Sharad Shrivastava

2003-01-01

248

Comparison of Classical and Quantum Mechanical Uncertainties.

ERIC Educational Resources Information Center

Comparisons are made for the particle-in-a-box, the harmonic oscillator, and the one-electron atom. A classical uncertainty principle is derived and compared with its quantum-mechanical counterpart. The results are discussed in terms of the statistical interpretation of the uncertainty principle. (Author/BB)

Peslak, John, Jr.

1979-01-01

249

Neutron Interferometry: Lessons in Experimental Quantum Mechanics

The first successful operation of a perfect crystal neutron interferometer by Rauch, Treimer and Bonse (1974) in Vienna opened up new vistas; intricate quantum mechanical concepts that could only be dealt with in thought experiments during the Einstein-Bohr era, now became accessible to direct tests in the laboratory. In the following decade, Helmut Rauch and co-workers implemented interferometric verifications of

2001-01-01

250

Octonionic Quantum Mechanics and Complex Geometry

The use of complex geometry allows us to obtain a consistent formulation of octonionic quantum mechanics (OQM). In our octonionic formulation we solve the hermiticity problem and define an appropriate momentum operator within OQM. The nonextendability of the completeness relation and the norm conservation is also discussed in details.

Stefano De Leo; Khaled Abdel-Khalek

1996-09-03

251

Quantum mechanics with explicit time dependence

We investigate quantum mechanical Hamiltonians with explicit time dependence. We find a class of models in which an analogue of the time-independent Schrödinger equation exists. Among the models in this class is a new exactly soluble model, the harmonic oscillator with frequency inversely proportional to time.

John Rogers; Donald Spector

1992-01-01

252

The Transactional Interpretation of Quantum Mechanics

NSDL National Science Digital Library

This article introduces the interpretation of the formalism of quantum mechanics, the Transactional Interpretation (TI) which addresses some issues raised by recent tests of Bell's inequalities. TI is non-local, relativistically invariant, and fully causal. A detailed comparison is made with the Copenhagen interpretation. Also, there is a link providing articles that have cited this one.

Cramer, John

2013-11-08

253

Consistent interpretations of quantum mechanics

Within the last decade, significant progress has been made towards a consistent and complete reformulation of the Copenhagen interpretation (an interpretation consisting in a formulation of the experimental aspects of physics in terms of the basic formalism; it is consistent if free from internal contradiction and complete if it provides precise predictions for all experiments). The main steps involved decoherence (the transition from linear superpositions of macroscopic states to a mixing), Griffiths histories describing the evolution of quantum properties, a convenient logical structure for dealing with histories, and also some progress in semiclassical physics, which was made possible by new methods. The main outcome is a theory of phenomena, viz., the classically meaningful properties of a macroscopic system. It shows in particular how and when determinism is valid. This theory can be used to give a deductive form to measurement theory, which now covers some cases that were initially devised as counterexamples against the Copenhagen interpretation. These theories are described, together with their applications to some key experiments and some of their consequences concerning epistemology.

Omnes, R. (Laboratoire de Physique Theorique et Hautes Energies, Universite de Paris XI, Batiment 211, 91405 Orsay CEDEX (France))

1992-04-01

254

Riemann hypothesis and quantum mechanics

NASA Astrophysics Data System (ADS)

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

Planat, Michel; Solé, Patrick; Omar, Sami

2011-04-01

255

The Compton effect: Transition to quantum mechanics

NASA Astrophysics Data System (ADS)

The discovery of the Compton effect at the end of 1922 was a decisive event in the transition to the new quantum mechanics of 1925-1926 because it stimulated physicists to examine anew the fundamental problem of the interaction between radiation and matter. I first discuss Albert Einstein's light-quantum hypothesis of 1905 and why physicists greeted it with extreme skepticism, despite Robert A. Millikan's confirmation of Einstein's equation of the photoelectric effect in 1915. I then follow in some detail the experimental and theoretical research program that Arthur Holly Compton pursued between 1916 and 1922 at the University of Minnesota, the Westinghouse Lamp Company, the Cavendish Laboratory, and Washington University that culminated in his discovery of the Compton effect. Surprisingly, Compton was not influenced directly by Einstein's light-quantum hypothesis, in contrast to Peter Debye and H.A. Kramers, who discovered the quantum theory of scattering independently. I close by discussing the most significant response to that discovery, the Bohr-Kramers-Slater theory of 1924, its experimental refutation, and its influence on the emerging new quantum mechanics.

Stuewer, R. H.

2000-11-01

256

Quantum Mechanics, Spacetime Locality, and Gravity

Quantum mechanics introduces the concept of probability at the fundamental level, yielding the measurement problem. On the other hand, recent progress in cosmology has led to the "multiverse" picture, in which our observed universe is only one of the many, bringing an apparent arbitrariness in defining probabilities, called the measure problem. In this paper, we discuss how these two problems are intimately related with each other, developing a complete picture for quantum measurement and cosmological histories in the quantum mechanical universe. On one hand, quantum mechanics eliminates the arbitrariness of defining probabilities in the multiverse, as discussed in arXiv:1104.2324. On the other hand, the multiverse allows for understanding why we observe an ordered world obeying consistent laws of physics, by providing an infinite-dimensional Hilbert space. This results in the irreversibility of quantum measurement, despite the fact that the evolution of the multiverse state is unitary. In order to describe the cosmological dynamics correctly, we need to identify the structure of the Hilbert space for a system with gravity. We argue that in order to keep spacetime locality, the Hilbert space for dynamical spacetime must be defined only in restricted spacetime regions: in and on the (stretched) apparent horizon as viewed from a fixed reference frame. This requirement arises from eliminating all the redundancies and overcountings in a general relativistic, global spacetime description of nature. It is responsible for horizon complementarity as well as the "observer dependence" of horizons/spacetime---these phenomena arise to represent changes of the reference frame in the relevant Hilbert space. This can be viewed as an extension of the Poincare transformation in the quantum gravitational context, as the Lorentz transformation is viewed as an extension of the Galilean transformation.

Yasunori Nomura

2012-05-08

257

Towards bringing Quantum Mechanics and General Relativity together

Two questions are suggested as having priority when trying to bring together Quantum Mechanics and General Relativity. Both questions have a scope which goes well beyond Physics, and in particular Quantum Mechanics and General Relativity.

Elemer E Rosinger

2005-12-16

258

A Signal Processing Model of Quantum Mechanics

This paper develops a deterministic model of quantum mechanics as an accumulation-and-threshold process. The model arises from an analogy with signal processing in wireless communications. Complex wavefunctions are interpreted as expressing the amplitude and phase information of a modulated carrier wave. Particle transmission events are modeled as the outcome of a process of signal accumulation that occurs in an extra (non-spacetime) dimension. Besides giving a natural interpretation of the wavefunction and the Born rule, the model accommodates the collapse of the wave packet and other quantum paradoxes such as EPR and the Ahanorov-Bohm effect. The model also gives a new perspective on the 'relational' nature of quantum mechanics: that is, whether the wave function of a physical system is "real" or simply reflects the observer's partial knowledge of the system. We simulate the model for a 2-slit experiment, and indicate possible deviations of the model's predictions from conventional quantum mechanics. We also indicate how the theory may be extended to a field theory.

Chris Thron; Johnny Watts

2012-05-08

259

The emergent Copenhagen interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

We introduce a new and conceptually simple interpretation of quantum mechanics based on reduced density matrices of sub-systems from which the standard Copenhagen interpretation emerges as an effective description of macroscopically large systems. This interpretation describes a world in which definite measurement results are obtained with probabilities that reproduce the Born rule. Wave function collapse is seen to be a useful but fundamentally unnecessary piece of prudent book keeping which is only valid for macro-systems. The new interpretation lies in a class of modal interpretations in that it applies to quantum systems that interact with a much larger environment. However, we show that it does not suffer from the problems that have plagued similar modal interpretations like macroscopic superpositions and rapid flipping between macroscopically distinct states. We describe how the interpretation fits neatly together with fully quantum formulations of statistical mechanics and that a measurement process can be viewed as a process of ergodicity breaking analogous to a phase transition. The key feature of the new interpretation is that joint probabilities for the ergodic subsets of states of disjoint macro-systems only arise as emergent quantities. Finally we give an account of the EPR-Bohm thought experiment and show that the interpretation implies the violation of the Bell inequality characteristic of quantum mechanics but in a way that is rather novel. The final conclusion is that the Copenhagen interpretation gives a completely satisfactory phenomenology of macro-systems interacting with micro-systems.

Hollowood, Timothy J.

2014-05-01

260

PERSPECTIVE Quantum Mechanics of Black Holes

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.

Edward Witten

261

Quantum mechanical coherence, resonance, and mind

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

Stapp, H.P.

1995-03-26

262

Models of Damped Oscillators in Quantum Mechanics

We consider several models of the damped oscillators in nonrelativistic quantum mechanics in a framework of a general approach to the dynamics of the time-dependent Schroedinger equation with variable quadratic Hamiltonians. The Green functions are explicitly found in terms of elementary functions and the corresponding gauge transformations are discussed. The factorization technique is applied to the case of a shifted harmonic oscillator. The time-evolution of the expectation values of the energy related operators is determined for two models of the quantum damped oscillators under consideration. The classical equations of motion for the damped oscillations are derived for the corresponding expectation values of the position operator.

Ricardo Cordero-Soto; Erwin Suazo; Sergei K. Suslov

2009-06-04

263

Operational Axioms for Quantum Mechanics Giacomo Mauro D'Ariano

Operational Axioms for Quantum Mechanics Giacomo Mauro D'Ariano QUIT Group, Dipartimento di Fisica is derived. Undeniably the axioms of Quantum Mechanics are of a highly abstract and mathematical nature of Quantum Mechanics, its "physical" axioms-- if they exist--must be of very general nature: they must even

D'Ariano, Giacomo Mauro

264

Quantum statistical mechanics, L-series, Anabelian Geometry

Quantum statistical mechanics, L-series, Anabelian Geometry Matilde Marcolli Beijing, August 2013 Matilde Marcolli Quantum statistical mechanics, L-series, Anabelian Geometry #12;joint work with Gunther Matilde Marcolli Quantum statistical mechanics, L-series, Anabelian Geometry #12;Number fields: finite

Marcolli, Matilde

265

Quantum statistical mechanics, L-series, Anabelian Geometry

Quantum statistical mechanics, L-series, Anabelian Geometry Matilde Marcolli Colloquium, Harvard University, March 24, 2011 Matilde Marcolli Quantum statistical mechanics, L-series, Anabelian Geometry #12 as partition functions of physical systems Matilde Marcolli Quantum statistical mechanics, L-series, Anabelian

Marcolli, Matilde

266

The Objective Inde...niteness Interpretation of Quantum Mechanics

The Objective Inde...niteness Interpretation of Quantum Mechanics David Ellerman University of California at Riverside Draft (not for quotation) May 28, 2013 Abstract Quantum mechanics (QM models indef- inite elements that become more de...nite as distinctions are made. If quantum mechanics

WĂĽthrich, Christian

267

PHYS 530A: QUANTUM MECHANICS II SYLLABUS (2014 Spring)

PHYS 530A: QUANTUM MECHANICS II SYLLABUS (2014 Spring) Department of Physics, Southern Illinois be familiar with the contents of an undergraduate level course on Quantum mechanics, an equivalent of PHYS-430 Quantum Mechanics-I. Familiarity with the following topics will be assumed: complex variables, partial

Nickrent, Daniel L.

268

A Chaotic, Deterministic Model for Quantum Mechanics

With the decline of the Copenhagen interpretation of quantum mechanics and the recent experiments indicating that quantum mechanics does actually embody 'objective reality', one might ask if a 'mechanical', conceptual model for quantum mechanics could be found. We propose such a model. Vacuum energy fluctuations imply mass fluctuations and, through general relativity, curvature fluctuations. And those fluctuations are indicated by fluctuations of the metric tensor. The metric tensor fluctuations can 'explain' the uncertainty relations and non-commuting properties of conjugate variables. We argue that that the probability density is proportional to the square root of minus the determinant of the metric tensor (the differential volume element). We argue that the metric elements are not stochastic but are oscillating at a high enough frequency that measured values of same appear stochastic (i.e. crypto-stochastic). We suggest that the oscillations at the position of particles are described as torsional vibrations. A crypto-stochastic (or chaotic) oscillating metric yields, among other things, a model of super-position, photon polarization, and entanglement, and all within the confines of a 4-dimensional space-time.

Carl Frederick

2014-06-20

269

Information geometry, dynamics and discrete quantum mechanics

NASA Astrophysics Data System (ADS)

We consider a system with a discrete configuration space. We show that the geometrical structures associated with such a system provide the tools necessary for a reconstruction of discrete quantum mechanics once dynamics is brought into the picture. We do this in three steps. Our starting point is information geometry, the natural geometry of the space of probability distributions. Dynamics requires additional structure. To evolve the Pk, we introduce coordinates Sk canonically conjugate to the Pk and a symplectic structure. We then seek to extend the metric structure of information geometry, to define a geometry over the full space of the Pk and Sk. Consistency between the metric tensor and the symplectic form forces us to introduce a Kähler geometry. The construction has notable features. A complex structure is obtained in a natural way. The canonical coordinates of the ?k = ?Pk eiSk Kähler space are precisely the wave functions of quantum mechanics. The full group of unitary transformations is obtained. Finally, one may associate a Hilbert space with the Kähler space, which leads to the standard version of quantum theory. We also show that the metric that we derive here using purely geometrical arguments is precisely the one that leads to Wootters' expression for the statistical distance for quantum systems.

Reginatto, Marcel; Hall, Michael J. W.

2013-08-01

270

Beyond relativity and quantum mechanics: space physics

NASA Astrophysics Data System (ADS)

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

Lindner, Henry H.

2011-09-01

271

Emerging interpretations of quantum mechanics and recent progress in quantum measurement

NASA Astrophysics Data System (ADS)

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).

Clarke, M. L.

2014-01-01

272

1/N expansion in noncommutative quantum mechanics

We study the 1/N expansion in noncommutative quantum mechanics for the anharmonic and Coulombian potentials. The expansion for the anharmonic oscillator presented good convergence properties, but for the Coulombian potential, we found a divergent large N expansion when using the usual noncommutative generalization of the potential. We proposed a modified version of the noncommutative Coulombian potential which provides a well-behaved 1/N expansion.

Ferrari, A. F. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Rua Santa Adelia, 166, 09210-170, Santo Andre, SP (Brazil); Gomes, M.; Stechhahn, C. A. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05315-970, Sao Paulo - SP (Brazil)

2010-08-15

273

A tossed coin as quantum mechanical object

Comprehensive and physically consistent model of a tossed coin is presented in terms of geometric algebra. The model clearly shows that there is nothing elementary particle specific in the half-spin quantum mechanical formalism. It also demonstrates what really is behind this formalism, feasibly reveals the probabilistic meaning of wave function and shows that arithmetic of packed objects, namely wave functions and Pauli matrices, reduces the amount of available information.

Alexander M. Soiguine

2014-08-28

274

Non-Lipschitz approach to quantum mechanics

An attempt to reconcile quantum mechanics with Newton's laws represented by the non-Lipschitz formalism has been made. As a proof-of-concept, a line of equally spaced atoms was studied. It appeared that enforcement of atom incompressibility required relaxation of the Lipschitz condition at the points of contact. This, in turn, led to fractional powers and discreteness of values of the basic

Michail Zak

1998-01-01

275

Nine Formulations of Quantum Mechanics: Lecture

NSDL National Science Digital Library

In this lecture, Dr. Daniel Styer, a physics professor at Oberlin College, guides the listener through nine formulations of quantum mechanics. Styer discusses each formulation's unique abilities and challenges, then offers his perspective on the application to undergraduate education. This lecture was delivered at the Kavli Institute for Physics, as a part of the Theorists at Undergraduate Institutions mini-program. Audio, video and slides are included.

Styer, Dan

2005-08-07

276

Quantum mechanics in q-deformed calculus

Starting on the basis of q-deformed calculus and q-symmetric oscillator algebra, we introduce a generalized Schrödinger equation which admits factorized time-space solutions and the free plane wave functions can be expressed in terms of the so-called basic-hypergeometric functions. In this framework, q-deformed adjoint and q-hermitian operator properties occur i a natural way in order to satisfy the fundamental quantum mechanics

A. Lavagno; G. Gervino

2009-01-01

277

Relativistic non-Hermitian quantum mechanics

NASA Astrophysics Data System (ADS)

We develop relativistic wave equations in the framework of the new non-Hermitian PT quantum mechanics. The familiar Hermitian Dirac equation emerges as an exact result of imposing the Dirac algebra, the criteria of PT-symmetric quantum mechanics, and relativistic invariance. However, relaxing the constraint that, in particular, the mass matrix be Hermitian also allows for models that have no counterpart in conventional quantum mechanics. For example it is well known that a quartet of Weyl spinors coupled by a Hermitian mass matrix reduces to two independent Dirac fermions; here, we show that the same quartet of Weyl spinors, when coupled by a non-Hermitian but PT-symmetric mass matrix, describes a single relativistic particle that can have massless dispersion relation even though the mass matrix is nonzero. The PT-generalized Dirac equation is also Lorentz invariant, unitary in time, and CPT respecting, even though as a noninteracting theory it violates P and T individually. The relativistic wave equations are reformulated as canonical fermionic field theories to facilitate the study of interactions and are shown to maintain many of the canonical structures from Hermitian field theory, but with new and interesting possibilities permitted by the non-Hermiticity parameter m2.

Jones-Smith, Katherine; Mathur, Harsh

2014-06-01

278

Hunting for Snarks in Quantum Mechanics

NASA Astrophysics Data System (ADS)

A long-standing debate over the interpretation of quantum mechanics has centered on the meaning of Schroedinger's wave function ? for an electron. Broadly speaking, there are two major opposing schools. On the one side, the Copenhagen school (led by Bohr, Heisenberg and Pauli) holds that ? provides a complete description of a single electron state; hence the probability interpretation of ??* expresses an irreducible uncertainty in electron behavior that is intrinsic in nature. On the other side, the realist school (led by Einstein, de Broglie, Bohm and Jaynes) holds that ? represents a statistical ensemble of possible electron states; hence it is an incomplete description of a single electron state. I contend that the debaters have overlooked crucial facts about the electron revealed by Dirac theory. In particular, analysis of electron zitterbewegung (first noticed by Schroedinger) opens a window to particle substructure in quantum mechanics that explains the physical significance of the complex phase factor in ?. This led to a testable model for particle substructure with surprising support by recent experimental evidence. If the explanation is upheld by further research, it will resolve the debate in favor of the realist school. I give details. The perils of research on the foundations of quantum mechanics have been foreseen by Lewis Carroll in The Hunting of the Snark!

Hestenes, David

2009-12-01

279

Hunting for Snarks in Quantum Mechanics

A long-standing debate over the interpretation of quantum mechanics has centered on the meaning of Schroedinger's wave function {psi} for an electron. Broadly speaking, there are two major opposing schools. On the one side, the Copenhagen school(led by Bohr, Heisenberg and Pauli) holds that {psi} provides a complete description of a single electron state; hence the probability interpretation of {psi}{psi}* expresses an irreducible uncertainty in electron behavior that is intrinsic in nature. On the other side, the realist school(led by Einstein, de Broglie, Bohm and Jaynes) holds that {psi} represents a statistical ensemble of possible electron states; hence it is an incomplete description of a single electron state. I contend that the debaters have overlooked crucial facts about the electron revealed by Dirac theory. In particular, analysis of electron zitterbewegung(first noticed by Schroedinger) opens a window to particle substructure in quantum mechanics that explains the physical significance of the complex phase factor in {psi}. This led to a testable model for particle substructure with surprising support by recent experimental evidence. If the explanation is upheld by further research, it will resolve the debate in favor of the realist school. I give details. The perils of research on the foundations of quantum mechanics have been foreseen by Lewis Carroll in The Hunting of the Snark{exclamation_point}.

Hestenes, David [Physics Department, Arizona State University, Tempe, Arizona 85287 (United States)

2009-12-08

280

A quantum-mechanical relaxation model

NASA Astrophysics Data System (ADS)

The atomic origin of micromagnetic damping is investigated by developing and solving a quantum-mechanical relaxation model. A projection-operator technique is used to derive an analytical expression for the relaxation time as a function of the heat-bath and interaction parameters. The present findings are consistent with earlier research beyond the Landau-Lifshitz-Gilbert (LLG) equation and show that the underlying relaxation mechanism is very general. Zermelo's recurrence paradox means that there is no true irreversibility in non-interacting nanoparticles, but the corresponding recurrence times are very long and can be ignored in many cases.

Skomski, R.; Kashyap, A.; Sellmyer, D. J.

2012-04-01

281

Possible corrections to quantum mechanical predictions in hidden variable model

We derive possible corrections to the statistical predictions of quantum mechanics in measurement over ensemble of identically prepared system based on a hidden variable model of quantization developed in the previous work. The corrections are characterized by a dimensionless parameter $\\sigma$ and the prediction of quantum mechanics is reproduced in the formal limit $\\sigma\\rightarrow 0$. Quantum mechanics is argued to be reliable for sufficiently low quantum number.

Agung Budiyono

2012-01-22

282

Quantum mechanics, by itself, implies perception of a classical world

Several versions of reality can simultaneously exist in the states of quantum mechanics, but we perceive only one classical version. The question is whether the mathematics of quantum mechanics, by itself, implies we perceive only one classical version. Zurek has used a method involving the environment, redundancy, decoherence and quantum Darwinism to show that quantum mechanics does indeed imply this result, but the argument is quite complex. Here we give a simpler method based on linearity.

Casey Blood

2010-09-23

283

Quantum groups, coherent states, squeezing and lattice quantum mechanics

By resorting to the Fock--Bargmann representation, we incorporate the quantum Weyl--Heisenberg algebra, $q$-WH, into the theory of entire analytic functions. The $q$--WH algebra operators are realized in terms of finite difference operators in the $z$ plane. In order to exhibit the relevance of our study, several applications to different cases of physical interest are discussed: squeezed states and the relation between coherent states and theta functions on one side, lattice quantum mechanics and Bloch functions on the other, are shown to find a deeper mathematical understanding in terms of $q$-WH. The r\\^ole played by the finite difference operators and the relevance of the lattice structure in the completeness of the coherent states system suggest that the quantization of the WH algebra is an essential tool in the physics of discretized (periodic) systems.

E. Celeghini; S. De Martino; S. De Siena; M. Rasetti; G. Vitiello

1996-04-04

284

Quantum Groups, Coherent States, Squeezing and Lattice Quantum Mechanics

By resorting to the Fock--Bargmann representation, we incorporate the quantum Weyl--Heisenberg ($q$-WH) algebra into the theory of entire analytic functions. The main tool is the realization of the $q$--WH algebra in terms of finite difference operators. The physical relevance of our study relies on the fact that coherent states (CS) are indeed formulated in the space of entire analytic functions where they can be rigorously expressed in terms of theta functions on the von Neumann lattice. The r\\^ole played by the finite difference operators and the relevance of the lattice structure in the completeness of the CS system suggest that the $q$--deformation of the WH algebra is an essential tool in the physics of discretized (periodic) systems. In this latter context we define a quantum mechanics formalism for lattice systems.

Celeghini; S. De Martino; S. De Siena; M. Rasetti; G. Vitiello

1993-10-20

285

Neutrino oscillations: Quantum mechanics vs. quantum field theory

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

Akhmedov, Evgeny Kh.; Kopp, Joachim; ,

2010-01-01

286

Bohmian mechanics in relativistic quantum mechanics, quantum field theory and string theory

I present a short overview of my recent achievements on the Bohmian interpretation of relativistic quantum mechanics, quantum field theory and string theory. This includes the relativistic-covariant Bohmian equations for particle trajectories, the problem of particle creation and destruction, the Bohmian interpretation of fermionic fields and the intrinsically Bohmian quantization of fields and strings based on the De Donder-Weyl covariant canonical formalism.

H. Nikolic

2006-10-12

287

Unstable trajectories and the quantum mechanical uncertainty

There is still an ongoing discussion about various seemingly contradictory aspects of classical particle motion and its quantum mechanical counterpart. One of the best accepted viewpoints that intend to bridge the gap is the so-called Copenhagen Interpretation. A major issue there is to regard wave functions as probability amplitudes (usually for the position of a particle). However, the literature also reports on approaches that claim a trajectory for any quantum mechanical particle, Bohmian mechanics probably being the most prominent one among these ideas. We introduce a way to calculate trajectories as well, but our crucial ingredient is their well controlled local (thus also momentaneous) degree of instability. By construction, at every moment their unpredictability, i.e., their local separation rates of neighboring trajectories, is governed by the local value of the given modulus square of a wave function. We present extensive numerical simulations of the H and He atom, and for some velocity-related quantities, namely angular momentum and total energy, we inspect their agreement with the values appearing in wave mechanics. Further, we interpret the archetypal double slit interference experiment in the spirit of our findings. We also discuss many-particle problems far beyond He, which guides us to a variety of possible applications.

Moser, Hans R. [Physics Institute, University of Zuerich, Winterthurerstrasse 190, CH-8057 Zuerich (Switzerland)], E-mail: moser@physik.uzh.ch

2008-08-15

288

Quantum mechanics with coordinate dependent noncommutativity

Noncommutative quantum mechanics can be considered as a first step in the construction of quantum field theory on noncommutative spaces of generic form, when the commutator between coordinates is a function of these coordinates. In this paper we discuss the mathematical framework of such a theory. The noncommutativity is treated as an external antisymmetric field satisfying the Jacobi identity. First, we propose a symplectic realization of a given Poisson manifold and construct the Darboux coordinates on the obtained symplectic manifold. Then we define the star product on a Poisson manifold and obtain the expression for the trace functional. The above ingredients are used to formulate a nonrelativistic quantum mechanics on noncommutative spaces of general form. All considered constructions are obtained as a formal series in the parameter of noncommutativity. In particular, the complete algebra of commutation relations between coordinates and conjugated momenta is a deformation of the standard Heisenberg algebra. As examples we consider a free particle and an isotropic harmonic oscillator on the rotational invariant noncommutative space.

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

2013-11-15

289

MSE 157: Quantum Mechanics of Nanoscale Materials Course Information

there. Textbook The textbook for this course is Introduction to Quantum Mechanics by David Griffiths. We Quantum Mechanics by Walter A. Harrison An Introduction to Quantum Physics by A.P. French and Edwin F was created to describe and explain a world of atoms and electrons far removed from everyday human experience

290

Quantum-Mechanical Model of Spacetime

We consider a possibility to construct a quantum-mechanical model of spacetime, where Planck size quantum black holes act as the fundamental constituents of space and time. Spacetime is assumed to be a graph, where black holes lie on the vertices. Our model implies that area has a discrete spectrum with equal spacing. At macroscopic length scales our model reproduces Einstein's field equation with a vanishing cosmological constant as a sort of thermodynamical equation of state of spacetime and matter fields. In the low temperature limit, where most black holes are assumed to be in the ground state, our model implies the Unruh and the Hawking effects, whereas in the high temperature limit we find, among other things, that black hole entropy depends logarithmically on the event horizon area, instead of being proportional to the area.

Jarmo Makela

2007-06-20

291

Adaptive Perturbation Theory I: Quantum Mechanics

Adaptive perturbation is a new method for perturbatively computing the eigenvalues and eigenstates of quantum mechanical Hamiltonians that heretofore were not believed to be treatable by such methods. The novel feature of adaptive perturbation theory is that it decomposes a given Hamiltonian, H, into an unperturbed part and a perturbation in a way which extracts the leading non-perturbative behavior of the problem exactly. This paper introduces the method in the context of the pure anharmonic oscillator and then goes on to apply it to the case of tunneling between both symmetric and asymmetric minima. It concludes with an introduction to the extension of these methods to the discussion of a quantum field theory. A more complete discussion of this issue will be given in the second paper in this series, and it will show how to use the method of adaptive perturbation theory to non-perturbatively extract the structure of mass, wavefunction and coupling constant renormalization.

Weinstein, Marvin; /SLAC

2005-10-19

292

5.74 Introductory Quantum Mechanics II, Spring 2005

Time-dependent quantum mechanics and spectroscopy. Topics covered include perturbation theory, two-level systems, light-matter interactions, relaxation in quantum systems, correlation functions and linear response theory, ...

Tokmakoff, Andrei

293

Probability Representation of Quantum Mechanics: Comments and Bibliography

The probability representation of states in standard quantum mechanics where the quantum states are associated with fair probability distributions (instead of wave function or density matrix) is shortly commented and bibliography related to the probability representation is given.

V. I. Man'ko; O. V. Pilyavets; V. G. Zborovskii

2006-10-17

294

Lecture Script: Introduction to Computational Quantum Mechanics

This document is the lecture script of a one-semester course taught at the University of Basel in the Fall semesters of 2012 and 2013. It is aimed at advanced students of physics who are familiar with the concepts and notations of quantum mechanics. Quantum mechanics lectures can often be separated into two classes. In the first class you get to know Schroedinger's equation and find the form and dynamics of simple physical systems (square well, harmonic oscillator, hydrogen atom); most calculations are analytic and inspired by calculations originally done in the 1920s and 1930s. In the second class you learn about large systems such as molecular structures, crystalline solids, or lattice models; these calculations are usually so complicated that it is difficult for the student to understand them in all detail. This lecture tries to bridge the gap between simple analytic calculations and complicated large-scale computations. We will revisit most of the problems encountered in introductory quantum mechanics, focusing on computer implementations for finding analytical as well as numerical solutions and their visualization. Most of these calculations are too complicated to be done by hand. Even relatively simple problems, such as two interacting particles in a one-dimensional trap, do not have analytic solutions and require the use of computers for their solution and visualization. More complex problems scale exponentially with the number of degrees of freedom, and make the use of large computer simulations unavoidable. The course is taught using the Mathematica programming language; however, the concepts presented are readily translated to any other programming language.

Roman Schmied

2014-03-27

295

Euclidean Quantum Mechanics and Universal Nonlinear Filtering

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

Bhashyam Balaji

2008-09-25

296

Scattering in PT-symmetric quantum mechanics

A general formalism is worked out for the description of one-dimensional scattering in non-hermitian quantum mechanics and constraints on transmission and reflection coefficients are derived in the cases of P, T or PT invariance of the Hamiltonian. Applications to some solvable PT-symmetric potentials are shown in detail. Our main original results concern the association of reflectionless potentials with asymptotic exact PT symmetry and the peculiarities of separable kernels of non-local potentials in connection with Hermiticity, T invariance and PT invariance.

Cannata, Francesco [Istituto Nazionale di Fisica Nucleare, Sezione di Bologna and Dipartimento di Fisica dell' Universita, Via Irnerio 46, I 40126 Bologna (Italy)]. E-mail: Francesco.Cannata@bo.infn.it; Dedonder, Jean-Pierre [GMPIB Universite Paris 7 - Denis-Diderot, 2 Place Jussieu, F-75251, Paris Cedex 05 (France)]. E-mail: dedonder@paris7.jussieu.fr; Ventura, Alberto [Ente Nuove Tecnologie, Energia e Ambiente, Bologna and Istituto Nazionale di Fisica Nucleare, Sezione di Bologna (Italy)]. E-mail: Alberto.Ventura@bologna.enea.it

2007-02-15

297

Hidden geometric character of relativistic quantum mechanics

Geometry can be an unsuspected source of equations with physical relevance, as everybody is aware since Einstein formulated the general theory of relativity. However, efforts to extend a similar type of reasoning to other areas of physics, namely, electrodynamics, quantum mechanics, and particle physics, usually had very limited success; particularly in quantum mechanics the standard formalism is such that any possible relation to geometry is impossible to detect; other authors have previously trod the geometric path to quantum mechanics, some of that work being referred to in the text. In this presentation we will follow an alternate route to show that quantum mechanics has indeed a strong geometric character. The paper makes use of geometric algebra, also known as Clifford algebra, in five-dimensional space-time. The choice of this space is given the character of first principle, justified solely by the consequences that can be derived from such choice and their consistency with experimental results. Given a metric space of any dimension, one can define monogenic functions, the natural extension of analytic functions to higher dimensions; such functions have null vector derivative and have previously been shown by other authors to play a decisive role in lower dimensional spaces. All monogenic functions have null Laplacian by consequence; in a hyperbolic space this fact leads inevitably to a wave equation with planelike solutions. This is also true for five-dimensional space-time and we will explore those solutions, establishing a parallel with the solutions of the free particle Dirac equation. For this purpose we will invoke the isomorphism between the complex algebra of 4x4 matrices, also known as Dirac's matrices. There is one problem with this isomorphism, because the solutions to Dirac's equation are usually known as spinors (column matrices) that do not belong to the 4x4 matrix algebra and as such are excluded from the isomorphism. We will show that a solution in terms of Dirac spinors is equivalent to a plane wave solution. Just as one finds in the standard formulation, monogenic functions can be naturally split into positive/negative energy together with left/right ones. This split is provided by geometric projectors and we will show that there is a second set of projectors providing an alternate fourfold split. The possible implications of this alternate split are not yet fully understood and are presently the subject of profound research.

Almeida, Jose B. [Physics Department, Universidade do Minho, 4710-057 Braga (Portugal)

2007-01-15

298

A toy model for quantum mechanics

The toy model used by Spekkens [R. Spekkens, Phys. Rev. A 75, 032110 (2007)] to argue in favor of an epistemic view of quantum mechanics is extended by generalizing his definition of pure states (i.e. states of maximal knowledge) and by associating measurements with all pure states. The new toy model does not allow signaling but, in contrast to the Spekkens model, does violate Bell-CHSH inequalities. Negative probabilities are found to arise naturally within the model, and can be used to explain the Bell-CHSH inequality violations.

S. J. van Enk

2007-05-18

299

Topological Solution of Bohmian Quantum Mechanics

NASA Astrophysics Data System (ADS)

The topological solutions of the De Broglie-Bohm quantum mechanics are presented. Starting from the Schrödinger equation for one particle system and ?-mapping topological current theory, the trajectory of the particle is derived explicitly, and can be used as the world line of the particle. The world line is just at the zero point of the wave function and it is shown that the vorticity of the world line can be expressed by Hopf index and Brouwer degree. The evolution of the world line at the bifurcation point is given.

Shi, Xuguang; Yu, Ming; Duan, Yishi

300

A Quantum Mechanical Model of Spherical Supermembranes

We present a quantum mechanical model of spherical supermembranes. Using superfields to represent the cartesian coordinates of the membrane, we are able to exactly determine its supersymmetric vacua. We find there are two classical vacua, one corresponding to an extended membrane and one corresponding to a point-like membrane. For the ${\\mathcal N} = 2$ case, instanton effects then lift these vacua to massive states. For the ${\\mathcal N} = 4$ case, there is no instanton tunneling, and the vacua remain massless. Similarities to spherical supermembranes as giant gravitons and in Matrix theory on pp-waves is discussed.

John Conley; Ben Geller; Mark G. Jackson; Laura Pomerance; Sharad Shrivastava

2003-02-07

301

Supersymmetric quantum mechanics and its applications

The Hamiltonian in Supersymmetric Quantum Mechanics is defined in terms of charges that obey the same algebra as that of the generators of supersymmetry in field theory. The consequences of this symmetry for the spectra of the component parts that constitute the supersymmetric system are explored. The implications of supersymmetry for the solutions of the Schroedinger equation, the Dirac equation, the inverse scattering theory and the multi-soliton solutions of the KdV equation are examined. Applications to scattering problems in Nuclear Physics with specific reference to singular potentials which arise from considerations of supersymmetry will be discussed.

Sukumar, C.V. [Wadham College, University of Oxford, Oxford OX1 3PN (United Kingdom)

2004-12-23

302

From PT-symmetric quantum mechanics to conformal field theory

One of the simplest examples of a PT-symmetric quantum system is the scaling Yang-Lee model, a quantum field theory with cubic interaction and purely imaginary coupling. We give a historical review of some facts about this model in d PT-symmetric quantum mechanics. We also discuss some more general results on PT-symmetric quantum mechanics and the ODE/IM correspondence, and mention applications to magnetic systems and cold atom physics.

Patrick Dorey; Clare Dunning; Roberto Tateo

2009-06-05

303

The metaphysics of quantum mechanics: Modal interpretations

NASA Astrophysics Data System (ADS)

This dissertation begins with the argument that a preferred way of doing metaphysics is through philosophy of physics. An understanding of quantum physics is vital to answering questions such as: What counts as an individual object in physical ontology? Is the universe fundamentally indeterministic? Are indiscernibles identical? This study explores how the various modal interpretations of quantum mechanics answer these sorts of questions; modal accounts are one of the two classes of interpretations along with so-called collapse accounts. This study suggests a new alternative within the class of modal views that yields a more plausible ontology, one in which the Principle of the Identity of Indisceribles is necessarily true. Next, it shows that modal interpretations can consistently deny that the universe must be fundamentally indeterministic so long as they accept certain other metaphysical commitments: either a perfect initial distribution of states in the universe or some form of primitive dispositional properties. Finally, the study sketches out a future research project for modal interpretations based on developing quantified quantum logic.

Gluck, Stuart Murray

2004-11-01

304

Smallest Relational Mechanics Model of Quantum Cosmology

Relational particle mechanics are models in which there is, overall, no time, position, orientation (nor, sometimes, scale). They are useful for whole-universe modelling - the setting for quantum cosmology. This note concerns 3 particles in 1d in shape-scale split variables. The scale part parallels certain Friedmann equations, while in this note the shape part involves functions on the circle. The scale part is taken to be `heavy' and `slow' so the semiclassical approach applies and scale provides an approximate timestandard with repect to which the light physics runs. Relational particle mechanics moreover provide conceptual models of inhomogeneity, structure formation and nontrivial linear constraints (minisuperspace models do not and midisuperspace models only do at the cost of substantial complications).

Edward Anderson

2009-08-13

305

Ewald mesh method for quantum mechanical calculations

The Fourier transform Coulomb (FTC) method has been shown to be effective for the fast and accurate calculation of long-range Coulomb interactions between diffuse (low-energy cutoff) densities in quantum mechanical (QM) systems. In this work, we split the potential of a compact (high-energy cutoff) density into short-range and long-range components, similarly to how point charges are handled in the Ewald mesh methods in molecular mechanics simulations. With this linear scaling QM Ewald mesh method, the long-range potential of compact densities can be represented on the same grid as the diffuse densities that are treated by the FTC method. The new method is accurate and significantly reduces the amount of computational time on short-range interactions, especially when it is compared to the continuous fast multipole method. PMID:22443753

Chang, Chun-Min; Shao, Yihan; Kong, Jing

2012-01-01

306

INTRODUCTION TO RELATIVISTIC QUANTUM MECHANICS AND THE DIRAC EQUATION

The development of quantum mechanics is presented from a his- torical perspective. The principles of special relativity are reviewed. Relativis- tic quantum mechanics is developed, including the Klein-Gordon equation and up to the Dirac equation. Near the end of the 19th century, physicists were confident in their view of the world. Newton's mechanics had explained the dynamics of everything from

JACOB E. SONE

307

A note on the Landauer principle in quantum statistical mechanics

A note on the Landauer principle in quantum statistical mechanics Vojkan JaksiÂ´c1 and Claude results concerning the derivation of the Landauer bound from the first principles of statistical mechanics and proof of the Landauer principle in the context of quantum statistical mechanics has led to a number

Boyer, Edmond

308

Quantum Mechanical Study of Nanoscale MOSFET

NASA Technical Reports Server (NTRS)

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.

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

309

Supersymmetric quantum mechanics and the Korteweg--de Vries hierarchy

The connection between supersymmetric quantum mechanics and the Korteweg--de Vries (KdV) equation is discussed, with particular emphasis on the KdV conservation laws. It is shown that supersymmetric quantum mechanics aids in the derivation of the conservation laws, and gives some insight into the Miura transformation that converts the KdV equation into the modified KdV equation. The construction of the [tau] function by means of supersymmetric quantum mechanics is discussed.

Grant, A.K.; Rosner, J.L. (Enrico Fermi Institute and Department of Physics, University of Chicago, Chicago, Illinois 60637 (United States))

1994-05-01

310

The Many-Worlds Interpretation of Quantum Mechanics

NSDL National Science Digital Library

This encyclopedia entry contains a comprehensive introduction to the many-worlds interpretation of quantum mechanics. It includes discussions of the probability, tests, and objections to this interpretation.

Vaidman, Lev

2005-04-16

311

Three attempts at two axioms for quantum mechanics

The axioms of nonrelativistic quantum mechanics lack clear physical meaning. In particular, they say nothing about nonlocality. Yet quantum mechanics is not only nonlocal, it is twice nonlocal: there are nonlocal quantum correlations, and there is the Aharonov-Bohm effect, which implies that an electric or magnetic field h e r e may act on an electron t h e r e. Can we invert the logical hierarchy? That is, can we adopt nonlocality as an axiom for quantum mechanics and derive quantum mechanics from this axiom and an additional axiom of causality? Three versions of these two axioms lead to three different theories, characterized by "maximal nonlocal correlations", "jamming" and "modular energy". Where is quantum mechanics in these theories?

Daniel Rohrlich

2010-11-24

312

Reciprocal relativity of noninertial frames: quantum mechanics

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

Stephen G. Low

2007-03-23

313

Exponential complexity and ontological theories of quantum mechanics

Ontological theories of quantum mechanics describe a single system by means of well-defined classical variables and attribute the quantum uncertainties to our ignorance about the underlying reality represented by these variables. We consider the general class of ontological theories describing a quantum system by a set of variables with Markovian (either deterministic or stochastic) evolution. We provide proof that the number of continuous variables cannot be smaller than 2N-2, N being the Hilbert-space dimension. Thus, any ontological Markovian theory of quantum mechanics requires a number of variables which grows exponentially with the physical size. This result is relevant also in the framework of quantum Monte Carlo methods.

Montina, A. [Dipartimento di Fisica, Universita di Firenze, Via Sansone 1, 50019 Sesto Fiorentino (Italy)

2008-02-15

314

Supersymmetric quantum mechanics and Painlevé equations

NASA Astrophysics Data System (ADS)

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

Bermudez, David; Fernández C., David J.

2014-01-01

315

Quantum-mechanical suppression of bremsstrahlung

We have studied quantum-mechanical suppression of bremsstrahlung of low-energy 1-500 MeV photons from high-energy 25 GeV electrons. We 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.

Becker-Szendy, R. [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Anthony, P. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)]|[Lawrence Livermore National Lab., CA (United States); Bosted, P. [American Univ., Washington, DC (United States)] [and others

1993-12-01

316

Twist deformation of rotationally invariant quantum mechanics

Noncommutative quantum mechanics in 3D is investigated in the framework of an abelian Drinfeld twist which deforms a given Hopf algebra structure. Composite operators (of coordinates and momenta) entering the Hamiltonian have to be reinterpreted as primitive elements of a dynamical Lie algebra which could be either finite (for the harmonic oscillator) or infinite (in the general case). The deformed brackets of the deformed angular momenta close the so(3) algebra. On the other hand, undeformed rotationally invariant operators can become, under deformation, anomalous (the anomaly vanishes when the deformation parameter goes to zero). The deformed operators, Taylor-expanded in the deformation parameter, can be selected to minimize the anomaly. We present the deformations (and their anomalies) of undeformed rotationally invariant operators corresponding to the harmonic oscillator (quadratic potential), the anharmonic oscillator (quartic potential), and the Coulomb potential.

Chakraborty, B. [S.N. Bose National Center for Basic Sciences, JD Block, Sector III, Salt-Lake, Kolkata-700098 (India); Kuznetsova, Z. [UFABC, Rua Catequese 242, Bairro Jardim, cep 09090-400, Santo Andre (Brazil); Toppan, F. [CBPF, Rua Dr. Xavier Sigaud 150, cep 22290-180, Rio de Janeiro (Brazil)

2010-11-15

317

Supersymmetric quantum mechanics and Painlevé equations

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

Bermudez, David; Fernández C, David J. [Departamento de Física, Cinvestav, A.P. 14-740, 07000 México D.F. (Mexico)

2014-01-08

318

Is Quantum Mechanics the Whole Truth?

Quantum mechanics has been enormously successful in describing nature at the atomic level and most physicists believe it is, in principle, the 'whole truth' about the world even at the everyday level. However, such a view, at first glance, leads to a severe problem. In certain circumstances, the most natural interpretation of the theory implies that no definite outcome of an experiment occurs until the act of observation. For many decades this problem was regarded as merely philosophical-it was thought it had no consequences that could be tested in experiment. However, in the last dozen years or so, the situation has changed dramatically in this respect. The problem, some popular resolutions of it, the current experimental situation and prospects for the future are discussed.

Leggett, Anthony J. [University of Illinois at Urbana-Champaign (United States)

2008-05-29

319

Quantum mechanical systems exhibit an inherently probabilistic nature upon\\u000ameasurement which excludes in principle the singular direct observability\\u000acontinual case. Quantum theory of time continuous measurements and quantum\\u000aprediction theory, developed by the author on the basis of an\\u000aindependent-increment model for quantum noise and nondemolition causality\\u000aprinciple in the 80's, solves this problem allowing continual quantum\\u000apredictions and reducing

VIACHESLAV P BELAVKIN

2007-01-01

320

New methods for quantum mechanical reaction dynamics

Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L{sup 2}) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC{sup -} can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC{sup -} geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H{sub 3}O{sup -} system, providing information about the potential energy surface for the OH + H{sub 2} reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the Boltzmannized flux operator.

Thompson, W.H. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; [Lawrence Berkeley Lab., CA (United States)

1996-12-01

321

Tampering detection system using quantum-mechanical systems

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

Humble, Travis S. (Knoxville, TN); Bennink, Ryan S. (Knoxville, TN); Grice, Warren P. (Oak Ridge, TN)

2011-12-13

322

Quantum Information Theory Quantum mechanics makes probabilistic predictions about experiments lead to the development of a theory of quantum information that generalises previous notions allow us to build unbreakable cryptosystems based on quantum communication, and how our intuitive

Burton, Geoffrey R.

323

NASA Astrophysics Data System (ADS)

We propose mutant versions of quantum mechanics constructed on vector spaces over the finite Galois fields GF(3) and GF(9). The mutation we consider here is distinct from what we proposed in previous papers on Galois field quantum mechanics. In this new mutation, the canonical expression for expectation values is retained instead of that for probabilities. In fact, probabilities are indeterminate. Furthermore, it is shown that the mutant quantum mechanics over the finite field GF(9) exhibits super-quantum correlations (i.e. the Bell-Clauser-Horne-Shimony-Holt bound is 4). We comment on the fundamental physical importance of these results in the context of quantum gravity.

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

2013-12-01

324

Vortex Line Fluctuations in Superconductors from Elementary Quantum Mechanics

Concepts from elementary quantum mechanics can be used to understand vortex line fluctuations in high-temperature superconductors. Flux lines are essentially classical objects, described by a string tension, their mutual repulsion, and interactions with pinning centers. The classical partition function, however, is isomorphic to the imaginary time path integral description of quantum mechanics. This observation is used to determine the thermal

David R. Nelson

1993-01-01

325

Quantum mechanical retrocausation? Call for nonlocal causal models!

A new possible version of multisimultaneous causality is proposed, and real experiments allowing us to decide between this view and quantum mechanical retrocausation are further discussed. The interest of testing quantum mechanics against as many nonlocal causal models as possible is stressed.

Antoine Suarez

1998-02-12

326

Quantum mechanical features of optically pumped CW FIR lasers

NASA Technical Reports Server (NTRS)

Quantum mechanical predictions for the gain of an optically pumped CW FIR laser are presented for cases in which one or both of the pump and FIR transitions are pressure or Doppler broadened. The results are compared to those based on the rate equation model. Some of the quantum mechanical predictions are verified in CH3OH.

Seligson, D.; Leite, J. R. R.; Sanchez, A.; Feld, M. S.; Ducloy, M.

1977-01-01

327

Using a Computer-Rich Curriculum to Teach Quantum Mechanics

NSDL National Science Digital Library

This site is the notes for a seminar on the use of java applets in quantum mechanics pedagogy. Applets are included that cover basic quantum mechanics, hydrogenic and two-particle systems, and some simulation techniques. Time dependent results are stressed.

Belloni, Mario; Carroll, Meghan

2004-03-10

328

An overview of the transactional interpretation of quantum mechanics

We summarize the transactional interpretation of quantum mechanics (TI) and consider various points concerning the TI and its relation to the Copenhagen interpretation (CI). Questions concerning mapping the TI onto the CI, of advanced waves as solutions to proper wave equations, of collapse and the QM formalism, and of the relation of quantum mechanical interpretations to experimental tests and results are discussed. 12 refs.

Cramer, J.G.

1987-01-01

329

Hidden-Variables Models of Quantum Mechanics (Noncontextual and Contextual)

In the following discussion of hidden variables models of quantum mechanics the ? Hilbert space formulation of quantum mechanics\\u000a and the standard interpretation of its notation and concepts will be taken to be initially understood, even though challenges\\u000a to the standard interpretation are implicit in the proposals of ? hidden variables.\\u000a \\u000a Very soon after the formulation of the new quantum

Abner Shimony

330

Two-dimensional quantum mechanical modeling of nanotransistors

Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in ``ballistic'' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively using simple one-dimensional ballistic models, two-dimensional (2D) quantum mechanical simulation is important for quantitative results. In this paper, we present a framework for 2D quantum mechanical simulation

A. Svizhenko; M. P. Anantram; T. R. Govindan; B. Biegel; R. Venugopal

2002-01-01

331

Quantum Mechanical Black Holes: Towards a Unification of Quantum Mechanics and General Relativity

In this paper, starting from vortices we are finally lead to a treatment of\\u000aFermions as Kerr-Newman type Black Holes wherein we identify the horizon at the\\u000aparticle's Compton wavelength periphery. A naked singularity is avoided and the\\u000asingular processes inside the horizon of the Black Hole are identified with\\u000aQuantum Mechanical effects within the Compton wavelength. Inertial mass,\\u000agravitation,

B. G. Sidharth; B. M. Birla; Adarsh Nagar

1998-01-01

332

Depicting qudit quantum mechanics and mutually unbiased qudit theories

We generalize the ZX calculus to quantum systems of dimension higher than two. The resulting calculus is sound and universal for quantum mechanics. We define the notion of a mutually unbiased qudit theory and study two particular instances of these theories in detail: qudit stabilizer quantum mechanics and Spekkens-Schreiber toy theory for dits. The calculus allows us to analyze the structure of qudit stabilizer quantum mechanics and provides a geometrical picture of qudit stabilizer theory using D-toruses, which generalizes the Bloch sphere picture for qubit stabilizer quantum mechanics. We also use our framework to describe generalizations of Spekkens toy theory to higher dimensional systems. This gives a novel proof that qudit stabilizer quantum mechanics and Spekkens-Schreiber toy theory for dits are operationally equivalent in three dimensions. The qudit pictorial calculus is a useful tool to study quantum foundations, understand the relationship between qubit and qudit quantum mechanics, and provide a novel, high level description of quantum information protocols.

André Ranchin

2014-12-30

333

Highlighting the mechanism of the quantum speedup by time-symmetric and relational quantum mechanics

Bob hides a ball in one of four drawers. Alice is to locate it. Classically she has to open up to three drawers, quantally just one. The fundamental reason for this quantum speedup is not known. We explain it by extending the usual representation of the quantum algorithm, limited to the process of solving the problem, to the process of setting the problem. The number of the drawer with the ball becomes a unitary transformation of the random outcome of the preparation measurement. This brings in relational quantum mechanics: the extension is with respect to Bob and cannot be with respect to Alice. It would tell her the drawer number before she opens any drawer. To Alice, the projection of the quantum state due to the preparation measurement should be retarded at the end of her search; in the input state of the search, the drawer number is determined to Bob and undetermined to Alice. A second consequence is the emergence of an ambiguity. Either the preparation measurement or the final one required to read the solution selects the solution. For reasons of symmetry, we assume that the selection shares evenly between the two measurements. All is as if Alice, by reading the solution, selected half of the information that specifies the drawer number. This selection leaves the input state to Bob unaltered and projects that to Alice on a state of lower entropy where she knows that half in advance. The quantum algorithm is a sum over histories in each of which Alice knows in advance that the ball is in a pair of drawers and locates it by opening one of the two. More in general, given an oracle problem, this explanation of the speedup predicts the number of queries required to solve it in an optimal quantum way.

Giuseppe Castagnoli

2014-12-11

334

BYU PHYS 731 Statistical Mechanics Chapter 7: Sethna Professor Manuel Berrondo Quantum Statistical #12;BYU PHYS 731 Statistical Mechanics Chapter 7: Sethna Professor Manuel Berrondo Quantum ensembles: = n pn |n n| density matrix 2 #12;BYU PHYS 731 Statistical Mechanics Chapter 7: Sethna Professor

Hart, Gus

335

A quantum mechanical version of Price's theorem for Gaussian states

This paper is concerned with integro-differential identities which are known in statistical signal processing as Price's theorem for expectations of nonlinear functions of jointly Gaussian random variables. We revisit these relations for classical variables by using the Frechet differentiation with respect to covariance matrices, and then show that Price's theorem carries over to a quantum mechanical setting. The quantum counterpart of the theorem is established for Gaussian quantum states in the framework of the Weyl functional calculus for quantum variables satisfying the Heisenberg canonical commutation relations. The quantum mechanical version of Price's theorem relates the Frechet derivative of the generalized moment of such variables with respect to the real part of their quantum covariance matrix with other moments. As an illustrative example, we consider these relations for quadratic-exponential moments which are relevant to risk-sensitive quantum control.

Igor G. Vladimirov

2014-09-15

336

Lectures on Black Hole Quantum Mechanics

NASA Astrophysics Data System (ADS)

The lectures that follow were originally given in 1992, and written up only slightly later. Since then there have been dramatic developments in the quantum theory of black holes, especially in the context of string theory. None of these are reflected here. The concept of quantum hair, which is discussed at length in the lectures, is certainly of permanent interest, and I continue to believe that in some generalized form it will prove central to the whole question of how information is stored in black holes. The discussion of scattering and emission modes from various classes of black holes could be substantially simplified using modern techniques, and from currently popular perspectives the choice of examples might look eccentric. On the other hand fashions have changed rapidly in the field, and the big questions as stated and addressed here, especially as formulated for "real" black holes (nonextremal, in four-dimensional, asymptotically flat space-time, with supersymmetry broken), remain pertinent even as the tools to address them may evolve. The four lectures I gave at the school were based on two lengthy papers that have now been published, "Black Holes as Elementary Particles," Nuclear Physics B380, 447 (1992) and "Quantum Hair on Black Holes," Nuclear Physics B378, 175 (1992). The unifying theme of this work is to help make plausible the possibility that black holes, although they are certainly unusual and extreme states of matter, may be susceptible to a description using concepts that are not fundamentally different from those we use in describing other sorts of quantum-mechanical matter. In the first two lectures I discussed dilaton black holes. The fact that apparently innocuous changes in the "matter" action can drastically change the properties of a black hole is already very significant: it indicates that the physical properties of small black holes cannot be discussed reliably in the abstract, but must be considered with due regard to the rest of physics. (The macroscopic properties of large black holes, in particular those of astrophysical interest, are presumably well described by the familiar Einstein-Maxwell action which governs the massless fields. Heavy fields will at most provide Yukawa tails to the field surrounding the hole.) I will show how perturbations may be set up and analyzed completely, and why doing this is crucial for understanding the semiclassical physics of the hole including the Hawking radiation quantitatively. It will emerge that there is a class of dilaton black holes which behave as rather straightforward elementary particles. In the other two lectures I discussed the issue of hair on black holes, in particular the existence of hair associated with discrete gauge charges and its physical consequences. This hair is particularly interesting to analyze because it is invisible classically and to all order in ?. Its existence shows that black holes can have some "internal" quantum numbers in addition to their traditional classification by mass, charge, and angular momentum. The text that follows, follows the original papers closely.

Wilczek, Frank

337

The Born Rule in Quantum and Classical Mechanics

Considerable effort has been devoted to deriving the Born rule (e.g. that $|\\psi(x)|^2 dx$ is the probability of finding a system, described by $\\psi$, between $x$ and $x + dx$) in quantum mechanics. Here we show that the Born rule is not solely quantum mechanical; rather, it arises naturally in the Hilbert space formulation of {\\it classical} mechanics as well. These results provide new insights into the nature of the Born rule, and impact on its understanding in the framework of quantum mechanics.

Paul Brumer; Jiangbin Gong

2006-04-24

338

Cloning in nonlinear Hamiltonian quantum and hybrid mechanics

Possibility of state cloning is analyzed in two types of generalizations of quantum mechanics with nonlinear evolution. It is first shown that nonlinear Hamiltonian quantum mechanics does not admit cloning without the cloning machine. It is then demonstrated that the addition of the cloning machine, treated as a quantum or as a classical system, makes the cloning possible by nonlinear Hamiltonian evolution. However, a special type of quantum-classical theory, known as the mean-field Hamiltonian hybrid mechanics, does not admit cloning by natural evolution. The latter represents an example of a theory where it appears to be possible to communicate between two quantum systems at super-luminal speed, but at the same time it is impossible to clone quantum pure states.

D. Arsenovic; N. Buric; D. B. Popovic; M. Radonjic; S. Prvanovic

2014-11-17

339

Quantum Mechanics as a Classical Theory III: Epistemology

The two previous papers developed quantum mechanical formalism from classical mechanics and two additional postulates. In the first paper it was also shown that the uncertainty relations possess no ontological validity and only reflect the formalism's limitations. In this paper, a Realist Interpretation of quantum mechanics based on these results is elaborated and compared to the Copenhagen Interpretation. We demonstrate that von Neumann's proof of the impossibility of a hidden variable theory is not correct, independently of Bell's argumentation. A local hidden variable theory is found for non-relativistic quantum mechanics, which is nothing else than newtonian mechanics itself. We prove that Bell's theorem does not imply in a non-locality of quantum mechanics, and also demonstrate that Bohm's theory cannot be considered a true hidden variable theory.

L. S. F. Olavo

1995-03-31

340

QUANTUM STATISTICAL MECHANICS OVER FUNCTION FIELDS CATERINA CONSANI AND MATILDE MARCOLLI

QUANTUM STATISTICAL MECHANICS OVER FUNCTION FIELDS CATERINA CONSANI AND MATILDE MARCOLLI 1 interplay between quantum statistical mechanics and arithmetic. In the case of number fields, the symmetries]. Moreover, very recently Benoit Jacob constructed an interesting quantum statistical mechanical system

Marcolli, Matilde

341

EEE 434 Quantum Mechanics for Engineers (3) [F] Course (Catalog) Description

EEE 434 Quantum Mechanics for Engineers (3) [F] Course (Catalog) Description: Angular momentum. Ferry, Quantum Mechanics: An Introduction for Device Physicists and Electrical Engineers, Institute Objective: Students are conversant with the concepts of quantum mechanics as they apply to semiconductors

Zhang, Junshan

342

Information flow in quantum mechanics: The Quantum Maxwell Demon

Quantum information can be lost only when a quantum system is placed in contact with a heat bath, and then only in proportion to the entropy generated. Applied to the universe as a whole this suggests that the universe is in an algorithmically simple nearly pure quantum state. This could be verified by squeezing'' the vacuum state, and it is quite plausible that this is exactly what is happening inside black holes. 14 refs.

Chapline, G.F.

1990-08-09

343

Spin Glass a Bridge Between Quantum Computation and Statistical Mechanics

NASA Astrophysics Data System (ADS)

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

Ohzeki, Masayuki

2013-09-01

344

Is string interaction the origin of quantum mechanics?

NASA Astrophysics Data System (ADS)

String theory was developed by demanding consistency with quantum mechanics. In this paper we wish to reverse the reasoning. We pretend that open string field theory is a fully consistent definition of the theory - it is at least a self-consistent sector. Then we find in its structure that the rules of quantum mechanics emerge from the non-commutative nature of the basic string joining/splitting interactions. Thus, rather than assuming the quantum commutation rules among the usual canonical variables we derive them from the physical process of string interactions. Morally we could apply such an argument to M-theory to cover quantum mechanics for all physics. If string or M-theory really underlies all physics, it seems that the door has been opened to an explanation of the origins of quantum mechanics from the physical processes point of view.

Bars, Itzhak; Rychkov, Dmitry

2014-12-01

345

Is Holographic Entropy and Gravity the result of Quantum Mechanics?

In this paper we suggest a connection between quantum mechanics and Verlinde's recently proposed entropic force theory for the laws of Newton. We propose an entropy based on the quantum mechanical probability density distribution. With the assumption that the holographic principle holds we propose that our suggested quantum entropy generalizes the Bekenstein entropy used by Verlinde in his approach. Based on this assumption we suggest that Verlinde's entropic theory of gravity has a quantum mechanical origin. We establish a reformulation of the Newtonian potential for gravity based on this quantum mechanical entropy. We also discuss the notion of observation and the correspondence to classical physics. Finally we give a discussion, a number of open problems and some concluding remarks.

Joakim Munkhammar

2010-03-05

346

Statistical Mechanics of Quantum-Classical Systems with Holonomic Constraints

The statistical mechanics of quantum-classical systems with holonomic constraints is formulated rigorously by unifying the classical Dirac bracket and the quantum-classical bracket in matrix form. The resulting Dirac quantum-classical theory, which conserves the holonomic constraints exactly, is then used to formulate time evolution and statistical mechanics. The correct momentum-jump approximation for constrained system arises naturally from this formalism. Finally, in analogy with what was found in the classical case, it is shown that the rigorous linear response function of constrained quantum-classical systems contains non-trivial additional terms which are absent in the response of unconstrained systems.

Alessandro Sergi

2005-11-15

347

More on Exact $\\CP$-Symmetric Quantum Mechanics

In this article, we discussed certain properties of non-Hermitian $\\CP$-symmetry Hamiltonian, and it is shown that a consistent physical theory of quantum mechanics can be built on a ${\\cal C} \\CP$-symmetry Hamiltonian. In particular, we show that these theories have unitary time evolution, and conservation probability. Furthermore, transition from quantum mechanics to classical mechanics is investigate and it is found that the Ehrenfest theorem is satisfied.

Khaled Saaidi

2003-09-15

348

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

NASA Astrophysics Data System (ADS)

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

Plotnitsky, Arkady

2014-12-01

349

Potentiality and Contradiction in Quantum Mechanics

Following J.-Y.B\\'eziau in his pioneer work on non-standard interpretations of the traditional square of opposition, we have applied the abstract structure of the square to study the relation of opposition between states in superposition in orthodox quantum mechanics in \\cite{are14}. Our conclusion was that such states are \\ita{contraries} (\\ita{i.e.} both can be false, but both cannot be true), contradicting previous analyzes that have led to different results, such as those claiming that those states represent \\ita{contradictory} properties (\\ita{i. e.} they must have opposite truth values). In this chapter we bring the issue once again into the center of the stage, but now discussing the metaphysical presuppositions which underlie each kind of analysis and which lead to each kind of result, discussing in particular the idea that superpositions represent potential contradictions. We shall argue that the analysis according to which states in superposition are contrary rather than contradictory is still more plausible.

Jonas R. B. Arenhart; Décio Krause

2014-06-07

350

A Process Algebra Approach to Quantum Mechanics

The process approach to NRQM offers a fourth framework for the quantization of physical systems. Unlike the standard approaches (Schrodinger-Heisenberg, Feynman, Wigner-Gronewald-Moyal), the process approach is not merely equivalent to NRQM and is not merely a re-interpretation. The process approach provides a dynamical completion of NRQM. Standard NRQM arises as a asymptotic quotient by means of a set-valued process covering map, which links the process algebra to the usual space of wave functions and operators on Hilbert space. The process approach offers an emergentist, discrete, finite, quasi-non-local and quasi-non-contextual realist interpretation which appears to resolve many of the paradoxes and is free of divergences. Nevertheless, it retains the computational power of NRQM and possesses an emergent probability structure which agrees with NRQM in the asymptotic quotient. The paper describes the process algebra, the process covering map for single systems and the configuration process covering map for multiple systems. It demonstrates the link to NRQM through a toy model. Applications of the process algebra to various quantum mechanical situations - superpositions, two-slit experiments, entanglement, Schrodinger's cat - are presented along with an approach to the paradoxes and the issue of classicality.

William H. Sulis

2014-09-07

351

The representation of numbers in quantum mechanics.

Earlier work on modular arithmetic of k-ary representations of length L of the natural numbers in quantum mechanics is extended here to k-ary representations of all natural numbers, and to integers and rational numbers. Since the length L is indeterminate, representations of states and operators using creation and annihilation operators for bosons and fermions are defined. Emphasis is on definitions and properties of operators corresponding to the basic operations whose properties are given by the axioms for each type of number. The importance of the requirement of efficient implementability for physical models of the axioms is emphasized. Based on this, successor operations for each value of j corresponding to addition of k {l_brace}j-1{r_brace} if j>0 and k {l_brace}j{r_brace} if j<0 are defined. It follows from the efficient implementability of these successors, which is the case for all computers, that implementation of the addition and multiplication operators, which are defined in terms of polynomially many iterations of the successors, should be efficient. This is not the case for definitions based on the successor for j=1 only. This is the only successor defined in the usual axioms of arithmetic.

Benioff, P.; Physics

2002-12-01

352

Quantum mechanical studies of DNA and LNA.

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 electrostatic potentials were compared among model oligonucleotides, and it was observed that small structural modifications induce global changes in the molecular structure and surface potentials. Since ligand structure and electrostatic potential complementarity with a receptor is a determinant for the bonding pattern between molecules, minor chemical modifications may have profound changes in the interaction profiles of oligonucleotides, possibly leading to changes in pharmacological properties. The QM modeling data can be used to understand earlier observations of antisense oligonucleotide properties, that is, the observation that small structural changes in oligonucleotide composition may lead to dramatic shifts in phenotypes. These observations should be taken into account in future oligonucleotide drug discovery, and by focusing more on non RNA target interactions it should be possible to utilize the exhibited property diversity of oligonucleotides to produce improved antisense drugs. PMID:24491259

Koch, Troels; Shim, Irene; Lindow, Morten; Řrum, Henrik; Bohr, Henrik G

2014-04-01

353

PT-Symmetric Matrix Quantum Mechanics

Recently developed methods for PT-symmetric models are applied to quantum-mechanical matrix models. We consider in detail the case of potentials of the form $V=-(g/N^{p/2-1})Tr(iM)^{p}$ and show how the calculation of all singlet wave functions can be reduced to solving a one-dimensional PT-symmetric model. The large-N limit of this class of models exists, and properties of the lowest-lying singlet state can be computed using WKB. For $p=3,4$, the energy of this state for small values of $N$ appears to show rapid convergence to the large-N limit. For the special case of $p=4$, we extend recent work on the $-gx^{4}$ potential to the matrix model: we show that the PT-symmetric matrix model is equivalent to a hermitian matrix model with a potential proportional to $+(4g/N)Tr\\Pi^{4}$. However, this hermitian equivalent model includes an anomaly term $\\hbar\\sqrt{2g/N}Tr\\Pi$. In the large-N limit, the anomaly term does not contribute at leading order to the properties of singlet states.

Peter N. Meisinger; Michael C. Ogilvie

2007-01-23

354

A Novel Radiation to Test Foundations of Quantum Mechanics

We point out that a new mechanism for radiation should exist if the Bohm theory of quantum mechanics is taken seriously. By traversing a quantum potential, an electron will necessarily be accelerated and radiate. For an illustration, we show that in the double-slit experiment this radiation yields a characteristic spectrum and a distinct pattern on the screen that is complementary to the pattern of the electrons. Experimentally, either the existence or the nonexistence of such a radiation would have important implications for the foundations of quantum mechanics.

Pisin Chen

2014-03-05

355

Entanglement swapping in the transactional interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

The transactional interpretation (TI) of quantum mechanics, which uses retarded and advanced solutions of the Schrödinger equation and its complex conjugate, offers an original way to visualize and understand quantum processes. After a brief review, we show how it can be applied to different quantum situations, emphasizing the importance of specifying a complete configuration of absorbers. We consider in more detail the phenomenon of entanglement swapping, and see how the apparent retroactive enforcement of entanglement can be understood in the TI.

Marchildon, Louis

2014-12-01

356

Lectures on Black Hole Quantum Mechanics

The lectures that follow were originally given in 1992, and written up only slightly later. Since then there have been dramatic developments in the quantum theory of black holes, especially in the context of string theory. None of these are reflected here. The concept of quantum hair, which is discussed at length in the lectures, is certainly of permanent interest,

Frank Wilczek

1998-01-01

357

Quantum statistical mechanics of vortices in high-temperature superconductors

Starting from the vortex equation of motion, we construct an effective Euclidean action and formulate the quantum statistical mechanics of the vortex system. The formalism is applied to the calculation of various thermodynamic quantities such as the specific heat and the magnetic susceptibility of the vortex lattice. Furthermore, we investigate the effect of quantum fluctuations on the vortex-lattice melting transition.

G. Blatter; B. I. Ivlev

1994-01-01

358

Quantum statistical mechanics of vortices in high-temperature superconductors

NASA Astrophysics Data System (ADS)

Starting from the vortex equation of motion, we construct an effective Euclidean action and formulate the quantum statistical mechanics of the vortex system. The formalism is applied to the calculation of various thermodynamic quantities such as the specific heat and the magnetic susceptibility of the vortex lattice. Furthermore, we investigate the effect of quantum fluctuations on the vortex-lattice melting transition.

Blatter, G.; Ivlev, B. I.

1994-10-01

359

Quantum Mechanical Models of Turing Machines That Dissipate No Energy

Quantum mechanical Hamiltonian models of Turing machines are constructed here on a finite lattice of spin- 1\\/2 systems. The models do not dissipate any energy and they operate at the quantum limit in that the system (energy uncertainty)\\/(computation speed) is close to the limit given by the time-energy uncertainty principle.

Paul Benioff

1982-01-01

360

NARST 1999: Research on Teaching and Learning Quantum Mechanics

NSDL National Science Digital Library

This is a collection of nine papers from a session at the 1999 NARST conference on teaching and learning in quantum mechanics. Topics covered include conceptual understanding of students, computers and visualization, curriculum, and the relations between classical and quantum understanding.

2004-03-10

361

QUANTUM MECHANICS When German physicist Max Planck became the

QUANTUM MECHANICS When German physicist Max Planck became the father of quantum theory in 1900, he and recentlyofGermany'sMaxPlanckInstitute.Ateam of computational scientists led by Dr. Roscilde is using the Oak under your arm. Planck had a much more modest and immediate need

Haas, Stephan

362

The auxiliary field method in quantum mechanics

The auxiliary field method is a new technique to obtain closed formulae for the solutions of eigenequations in quantum mechanics. The idea is to replace a Hamiltonian $H$ for which analytical solutions are not known by another one $\\tilde H$, including one or more auxiliary fields. For instance, a potential $V(r)$ not solvable is replaced by another one $P(r)$ more familiar, or a semirelativistic kinetic part is replaced by an equivalent nonrelativistic one. The approximation comes from the replacement of the auxiliary fields by pure real constants. The approximant solutions for $H$, eigenvalues and eigenfunctions, are then obtained by the solutions of $\\tilde H$ in which the auxiliary parameters are eliminated by an extremization procedure for the eigenenergies. If $H=T(\\bm p)+V(r)$ and if $P(r)$ is a power law, the approximate eigenvalues can be written $T(p_0)+V(r_0)$, where the mean impulsion $p_0$ is a function of the mean distance $r_0$ and where $r_0$ is determined by an equation which is linked to the generalized virial theorem. The general properties of the method are studied and the connections with the envelope theory presented. This method is first applied to nonrelativistic and semirelativistic two-body systems, with a great variety of potentials. Closed formulae are produced for energies, eigenstates, various observables and critical constants, with sometimes a very good accuracy. The method is then used to solve nonrelativistic and semirelativistic many-body systems with one-body and two-body interactions. For such cases, analytical solutions can only be obtained for systems of identical particles, but several systems of interest for atomic and hadronic physics are studied. General results concerning the many-body critical constants are presented, as well as duality relations existing between approximate and exact eigenvalues.

Bernard Silvestre-Brac; Claude Semay; Fabien Buisseret

2011-01-27

363

Interpretation of Quantum Mechanics. A view of our universe

of bright young scientists, Werner Heisenberg, Wolfgang Pauli and others (Fig. 2). THE COPENHAGEN the foundation of quantum mechanics at the Bohr Institute with Werner Heisenberg (middle) and Wolfgang Pauli

Lindgren, Ingvar

364

The Thermodynamic Arrow-of-time and Quantum Mechanics

I give an explanation of the thermodynamic arrow-of-time (namely entropy increases with time) within a quantum mechanical framework. This entails giving a solution to the Loschmidt paradox, i.e. showing how an irreversible ...

Maccone, Lorenzo

365

Quantum mechanics helps in learning for more intelligent robot

A learning algorithm based on state superposition principle is presented. The physical implementation analysis and simulated experiment results show that quantum mechanics can give helps in learning for more intelligent robot.

Dao-Yi Dong; Chun-Lin Chen; Zong-Hai Chen; Chen-Bin Zhang

2005-06-18

366

Interference with correlated photons: Five quantum mechanics experiments for undergraduates

setting. The experiments use correlated photons produced by parametric down conversion to generate for doing experiments with single photons have stimulated studies of the fundamen- tals of quantum mechanics

Galvez, Enrique J. "Kiko"

367

A Simplified Quantum Mechanical Model of Diatomic Molecules

ERIC Educational Resources Information Center

Introduces a simple one-dimensional model of a diatomic molecule that can explain all the essential features of a real two particle quantum mechanical system and gives quantitative results in fair agreement with those of a hydrogen molecule. (GA)

Nielsen, Lars Drud

1978-01-01

368

A Computational Model for Observation in Quantum Mechanics

A computational model of observation in quantum mechanics is presented. The model provides a clean and simple computational paradigm which can be used to illustrate and possibly explain some of the unintuitive and ...

Rozas, Guillermo Juan

1987-03-01

369

Everett's Relative-State Formulation of Quantum Mechanics

NSDL National Science Digital Library

This encyclopedia entry contains a comprehensive introduction of Everett's relative-state formulation of quantum mechanics. It explores the many attempts to reconstruct and interpret this no-collapse theory.

Barrett, Jeff

2005-04-16

370

QUANTUM MECHANICAL CARRIER OF THE IMPRINTS OF GRAVITATION a

QUANTUM MECHANICAL CARRIER OF THE IMPRINTS OF GRAVITATION invariance of spacetime in the absence of gravitation* *. This car- rier consists of the phase Einstein actually started o* *n the path which led towards his formulation of gravitation (general

Gerlach, Ulrich

371

Some Novel Thought Experiments Involving Foundations of Quantum Mechanics and Quantum Information

NASA Astrophysics Data System (ADS)

In this thesis, we have proposed some novel thought experiments involving foundations of quantum mechanics and quantum information theory, using quantum entanglement property. Concerning foundations of quantum mechanics, we have suggested some typical systems including two correlated particles which can distinguish between the two famous theories of quantum mechanics, i.e. the standard and Bohmian quantum mechanics, at the individual level of pair of particles. Meantime, the two theories present the same predictions at the ensemble level of particles. Regarding quantum information theory, two theoretical quantum communication schemes including quantum dense coding and quantum teleportation schemes have been proposed by using entangled spatial states of two EPR particles shared between two parties. It is shown that the rate of classical information gain in our dense coding scheme is greater than some previously proposed multi-qubit protocols by a logarithmic factor dependent on the dimension of Hilbert space. The proposed teleportation scheme can provide a complete wave function teleportation of an object having other degrees of freedom in our three-dimensional space, for the first time. All required unitary operators which are necessary in our state preparation and Bell state measurement processes are designed using symmetric normalized Hadamard matrix, some basic gates and one typical conditional gate, which are introduced here for the first time.

Akhavan, Omid

2004-02-01

372

Vortex Line Fluctuations in Superconductors from Elementary Quantum Mechanics

Concepts from elementary quantum mechanics can be used to understand vortex\\u000aline fluctuations in high-temperature superconductors. Flux lines are\\u000aessentially classical objects, described by a string tension, their mutual\\u000arepulsion, and interactions with pinning centers. The classical partition\\u000afunction, however, is isomorphic to the imaginary time path integral\\u000adescription of quantum mechanics. This observation is used to determine the\\u000athermal

David R. Nelson

1993-01-01

373

On the geometry of the energy operator in quantum mechanics

We analyze the different ways to define the energy operator in geometric theories of quantum mechanics. In some formulations the operator contains the scalar curvature as a multiplicative term. We show that such term can be canceled or added with an arbitrary constant factor, both in the mainstream Geometric Quantization and in the Covariant Quantum Mechanics, developed by Jadczyk and Modugno with several contributions from many authors.

Carlos Tejero Prieto; Raffaele Vitolo

2014-08-26

374

Exactly solvable quantum mechanical models with Stückelberg divergences

We consider an exactly solvable quantum mechanical model with an infinite number of degrees of freedom that is an analogue\\u000a of the model of N scalar fields (?\\/N)(?a\\u000a a)2 in the leading order in 1\\/N. The model involves vacuum and S-matrix divergences and also the Stckelberg divergences, which\\u000a are absent in other known renormalizable quantum mechanical models with, divergences (such

O. Yu. Shvedov; Shvedov I

2000-01-01

375

Three Essential Reasons Why Nature Chose Quantum Mechanics

We discuss the reason why quantum mechanics is chosen as the most basic law of nature. Probability amplitude, which becomes a probability density after square it, is considered as one of the most essential ingredient of quantum mechanics. Code transfer experiments based on the probability amplitude is proved to be i) error of code transfer is minimum, ii) that error is independent of coding parameters and iii) non-trivial and non-local correlation is possible.

Yoshimasa Kurihara

2013-04-21

376

Contribution to understanding the mathematical structure of quantum mechanics

Probabilistic description of results of measurements and its consequences for understanding quantum mechanics are discussed.\\u000a It is shown that the basic mathematical structure of quantum mechanics like the probability amplitudes, the Born rule, commutation\\u000a and uncertainty relations, probability density current, momentum operator, and rules for including the scalar and vector potentials\\u000a and antiparticles can be obtained from the probabilistic description

L. Skála; V. Kapsa

2007-01-01

377

Scalable quantum mechanical simulation of large polymer systems

We describe a program for quantum mechanical calculations of very large hydrocarbon polymer systems. It is based on a new algorithmic approach to the quantum mechanical tight binding equations that naturally leads to a very efficient parallel implementation and that scales linearly with respect to the number of atoms. We get both very high single node performance as well as a significant parallel speedup on the SGI Origin 2000 parallel computer.

Goedecker, S. [Max-Planck Institute for Solid State Research, Stuttgart (Germany); Hoisie, A.; Kress, J.; Lubeck, O.; Wasserman, H. [Los Alamos National Lab., NM (United States)

1997-08-01

378

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn-Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange-repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters. PMID:25612701

List, Nanna Holmgaard; Beerepoot, Maarten T P; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jřrgen Aagaard; Kongsted, Jacob

2015-01-21

379

NASA Astrophysics Data System (ADS)

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn-Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange-repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

List, Nanna Holmgaard; Beerepoot, Maarten T. P.; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jřrgen Aagaard; Kongsted, Jacob

2015-01-01

380

Nonlinear Phenomenology from Quantum Mechanics: Soliton in a Lattice

We study a soliton in an optical lattice holding bosonic atoms quantum mechanically using both an exact numerical solution and quantum Monte Carlo simulations. The computation of the state is combined with an explicit account of the measurements of the numbers of the atoms at the lattice sites. In particular, importance sampling in the quantum Monte Carlo method arguably produces faithful simulations of individual experiments. Even though the quantum state is invariant under lattice translations, an experiment may show a noisy version of the localized classical soliton.

Juha Javanainen; Uttam Shrestha

2009-03-29

381

Quantum fragile matter: mechanical excitations of a Reggeon ion chain

This paper proposes to study quantum fragile materials with small linear elasticity and a strong response to zero-point fluctuations. As a first model, we consider a non-unitary (but PT-symmetric) massive quantum chain with a Reggeon-type cubic nonlinearity. At the critical point, the chain supports neither the ordinary quantum phonons of a Luttinger liquid, nor the supersonic solitons that arise in classical fragile critical points in the absence of fluctuations. Quantum fluctuations, approximately captured within a one-loop renormalization group, give rise to mechanical excitations with a nonlinear dispersion relation and dissipative spectral behavior. Models of similar complexity should be realizable with trapped ions.

Strack, Philipp

2013-01-01

382

Is Quantum Mechanics Incompatible with Newton's First Law of Motion

Quantum mechanics (QM)clearly violates Newton's First Law of Motion (NFLM) in the quantum domain. This paper examines an apparent incompatibility between the predictions of QM in the classical limit, and that of classical mechanics (CM) with respect to NFLM. In the process, a general argument is made that such a disparity may be found commonly for a wide variety of quantum predictions in the classical limit. The meaning of the classical limit is examined. Critical views regarding QM by Schrodinger, Bohm, Bell, Clauser, and others are presented as a perspective for the motivation of the present work.

Rabinowitz, Mario

2007-01-01

383

Characterizing mixing and measurement in quantum mechanics

What fundamental constraints characterize the relationship between a mixture $\\rho = \\sum_i p_i \\rho_i$ of quantum states, the states $\\rho_i$ being mixed, and the probabilities $p_i$? What fundamental constraints characterize the relationship between prior and posterior states in a quantum measurement? In this paper we show that there are many surprisingly strong constraints on these mixing and measurement processes that can be expressed simply in terms of the eigenvalues of the quantum states involved. These constraints capture in a succinct fashion what it means to say that a quantum measurement acquires information about the system being measured, and considerably simplify the proofs of many results about entanglement transformation.

M. A. Nielsen

2000-08-16

384

Assessing the Montevideo Interpretation of Quantum Mechanics

This paper gives a philosophical assessment of the Montevideo interpretation of quantum theory, advocated by Gambini, Pullin and co-authors. This interpretation has the merit of linking its proposal about how to solve the measurement problem to the search for quantum gravity: namely by suggesting that quantum gravity makes for fundamental limitations on the accuracy of clocks, which imply a type of decoherence that "collapses the wave-packet". I begin (Section 2) by sketching the topics of decoherence, and quantum clocks, on which the interpretation depends. Then I expound the interpretation, from a philosopher's perspective (Sections 3, 4 and 5). Finally, in Section 6, I argue that the interpretation, at least as developed so far, is best seen as a form of the Everett interpretation: namely with an effective or approximate branching, that is induced by environmental decoherence of the familiar kind, and by the Montevideans' "temporal decoherence".

Jeremy Butterfield

2014-06-17

385

Quantum mechanical version of the classical Liouville theorem

NASA Astrophysics Data System (ADS)

In terms of the coherent state evolution in phase space, we present a quantum mechanical version of the classical Liouville theorem. The evolution of the coherent state from |z> to |sz - rz*> corresponds to the motion from a point z (q,p) to another point sz - rz* with |s|2 - |r|2 = 1. The evolution is governed by the so-called Fresnel operator U(s,r) that was recently proposed in quantum optics theory, which classically corresponds to the matrix optics law and the optical Fresnel transformation, and obeys group product rules. In other words, we can recapitulate the Liouville theorem in the context of quantum mechanics by virtue of coherent state evolution in phase space, which seems to be a combination of quantum statistics and quantum optics.

Xie, Chuan-Mei; Fan, Hong-Yi

2013-03-01

386

From Quantum Mechanics to Quantum Field Theory: The Hopf route

NASA Astrophysics Data System (ADS)

We show that the combinatorial numbers known as Bell numbers are generic in quantum physics. This is because they arise in the procedure known as Normal ordering of bosons, a procedure which is involved in the evaluation of quantum functions such as the canonical partition function of quantum statistical physics, inter alia. In fact, we shall show that an evaluation of the non-interacting partition function for a single boson system is identical to integrating the exponential generating function of the Bell numbers, which is a device for encapsulating a combinatorial sequence in a single function. We then introduce a remarkable equality, the Dobinski relation, and use it to indicate why renormalisation is necessary in even the simplest of perturbation expansions for a partition function. Finally we introduce a global algebraic description of this simple model, giving a Hopf algebra, which provides a starting point for extensions to more complex physical systems.

Solomon, A. I.; Duchamp, G. H. E.; Blasiak, P.; Horzela, A.; Penson, K. A.

2011-03-01

387

Whether quantum mechanics can be almighty even in information science

We discuss that there is a crucial contradiction within quantum mechanics. We derive a proposition concerning a quantum expectation value under the assumption of the existence of the directions in a spin-1/2 system. The quantum predictions within the formalism of von Neumann's projective measurement cannot coexist with the proposition concerning the existence of the directions. Therefore, we have to give up either the existence of the directions or the formalism of von Neumann's projective measurement. Hence there is a crucial contradiction within the Hilbert space formalism of the quantum theory. This implies that there is no axiomatic system for the quantum theory. This also reveals that we need new physical theories in order to explain the handing of raw experimental data. We discuss that this crucial contradiction makes the quantum-theoretical formulation of Deutsch's algorithm questionable.

Koji Nagata; Tadao Nakamura

2008-11-28

388

Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantum mechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantum mechanics is more fundamental than classical mechanics, the quantum description of classically chaotic nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover`s and Kubo-Fox-Keizer`s approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty.

Lee, Sang-Bong

1993-09-01

389

Can PT-Symmetric Quantum Mechanics be a Viable Alternative Quantum Theory?

Update: A time-independent $n\\times n$ PT-symmetric (and symmetric) Hamiltonian is diagonalizable since it has all distinct real eigenvalues and the resulting diagonal matrix is a real symmetric matrix. The diagonalization results an isometry so there shouldn't be any issue with unitarity and unfortunately this very elementary mathematical fact somehow did not draw the authors' attention. However, PT-symmetric quantum mechanics is not out of trouble. For time-dependent PT-symmetric (and symmetric) Hamiltonians (even $2\\times 2$ ones) the authors observed that there is a violation of unitarity. Moreover, the first named author showed in his recent article arXiv:1312.7738 that PT-symmetric quantum mechanics is indeed a certain kind of Hermitian quantum mechanics and that in order for time-evolution to be unitary with respect to $J$-inner product (one that gives rise to a Hilbert space structure on the space of state functions), the potential energy operator $V(x)$ must be real. This means that those complex PT-symmetric Hamiltonians that have been studied by physicists are unfortunately unphysical. The first named author discussed in a subsequent article arXiv:1401.5149 that while finite-state PT-symmetric quantum mechanics with time-independent Hamiltonians is not physically any different from Hermitian quantum mechanics, PT-symmetric quantum mechanics exhibits a distinctive symmetry from that of Hermitian quantum mechanics.

Sungwook Lee; Lawrence R. Mead

2014-05-18

390

A Practical Quantum Mechanism for the Public Goods Game

Quantum generalizations of conventional games broaden the range of available strategies, which can help improve outcomes for the participants. With many players, such quantum games can involve entanglement among many states which is difficult to implement, especially if the states must be communicated over some distance. This paper describes a quantum mechanism for the economically significant $n$-player public goods game that requires only two-particle entanglement and is thus much easier to implement than more general quantum mechanisms. In spite of the large temptation to free ride on the efforts of others in this game, two-particle entanglement is sufficient to give near optimal expected payoff when players use a simple mixed strategy for which no player can benefit by making different choices. This mechanism can also address some heterogeneous preferences among the players.

Kay-Yut Chen; Tad Hogg; Raymond Beausoleil

2003-01-06

391

BOOK REVIEW: Mind, Matter and Quantum Mechanics (2nd edition)

NASA Astrophysics Data System (ADS)

Quantum mechanics is usually defined in terms of some loosely connected axioms and rules. Such a foundation is far from the beauty of, e.g., the `principles' underlying classical mechanics. Motivated, in addition, by notorious interpretation problems, there have been numerous attempts to modify or `complete' quantum mechanics. A first attempt was based on so-called hidden variables; its proponents essentially tried to expel the non-classical nature of quantum mechanics. More recent proposals intend to complete quantum mechanics not within mechanics proper but on a `higher (synthetic) level'; by means of a combination with gravitation theory (R Penrose), with quantum information theory (C M Caves, C A Fuchs) or with psychology and brain science (H P Stapp). I think it is fair to say that in each case the combination is with a subject that, per se, suffers from a very limited understanding that is even more severe than that of quantum mechanics. This was acceptable, though, if it could convincingly be argued that scientific progress desperately needs to join forces. Quantum mechanics of a closed system was a beautiful and well understood theory with its respective state being presented as a point on a deterministic trajectory in Liouville space---not unlike the motion of a classical N-particle system in its 6N-dimensional phase-space. Unfortunately, we need an inside and an outside view, we need an external reference frame, we need an observer. This unavoidable partition is the origin of most of the troubles we have with quantum mechanics. A pragmatic solution is introduced in the form of so-called measurement postulates: one of the various incompatible properties of the system under consideration is supposed to be realized (i.e. to become a fact, to be defined without fundamental dispersion) based on `instantaneous' projections within some externally selected measurement basis. As a result, the theory becomes essentially statistical rather than deterministic; furthermore there is an asymmetry between the observed and the observing. This is the point where consciousness may come in. Complemented by an introduction and several appendices, Henry Stapp's book consists essentially of three parts: theory, implications, and new developments. The theory part gives a very readable account of the Copenhagen interpretation, some aspects of a psychophysical theory, and, eventually, hints towards a quantum foundation of the brain--mind connection. The next part, `implications', summarizes some previous attempts to bridge the gap between the working rules of quantum mechanics and their possible consequences for our understanding of this world (Pauli, Everett, Bohm, Heisenberg). The last section, `new developments', dwells on some ideas about the conscious brain and its possible foundation on quantum mechanics. The book is an interesting and, in part, fascinating contribution to a field that continues to be a companion to `practical' quantum mechanics since its very beginning. It is doubtful whether such types of `quantum ontologies' will ever become (empirically) testable; right now one can hardly expect more than to be offered some consistent `grand picture', which the reader may find more or less acceptable or even rewarding. Many practicing quantum physicists, though, will remain unimpressed. The shift from synthetic ontology to analytic ontology is the foundation of the present work. This means that fundamental wholes are being partitioned into their ontologically subordinate components by means of `events'. The actual event, in turn, is an abrupt change in the Heisenberg state describing the quantum universe. The new state then defines the tendencies associated with the next actual event. To avoid infinite regression in terms of going from one state of tendencies to the next, consciousness is there to give these events a special `feel', to provide a status of `intrinsic actuality'. The brain of an alert human observer is similar in an important way to a quantum detection device: it can amplify small signals to large macroscopic ef

Mahler, G.

2004-07-01

392

Quantum mechanics and reality: An interpretation of Everett's theory

NASA Astrophysics Data System (ADS)

The central part of Everett's formulation of quantum mechanics is a quantum mechanical model of memory and of observation as the recording of information in a memory. To use this model as an answer to the measurement problem, Everett has to assume that a conscious observer can be in a superposition of such memory states and be unaware of it. This assumption has puzzled generations of readers. The fundamental aim of this dissertation is to find a set of simpler assumptions which are sufficient to show that Everett's model is empirically adequate. I argue that Everett's model needs three assumptions to account for the process of observation: an assumption of decoherence of observers as quantum mechanical systems; an assumption of supervenience of mental states (qualities) over quantum mechanical properties; and an assumption about the interpretation of quantum mechanical states in general: quantum mechanical states describe ensembles of states of affairs coexisting in the same system. I argue that the only plausible understanding of such ensembles is as ensembles of possibilities, and that all standard no-collapse interpretations agree in this reading of quantum mechanical states. Their differences can be understood as different theories about what marks the real state within this ensemble, and Everett's theory as the claim that no additional 'mark of reality' is necessary. Using the three assumptions, I argue that introspection cannot determine the objective quantum mechanical state of an observer. Rather, the introspective qualities of a quantum mechanical state can be represented by a (classical) statistical ensemble of subjective states. An analysis of these subjective states and their dynamics leads to the conclusion that they suffice to give empirically correct predictions. The argument for the empirical adequacy of the subjective state entails that knowledge of the objective quantum mechanical state is impossible in principle. Empirical reality for a conscious observer is not described by the objective state, but by a Everettian relative state conditional on the subjective state, and no theoretical 'mark of reality' is necessary for this concept of reality. I compare the resulting concept of reality to Kant's distinction between empirical and transcendental reality.

Lehner, Christoph Albert

393

Deformation quantization: Quantum mechanics lives and works in phase space

NASA Astrophysics Data System (ADS)

Wigner's 1932 quasi-probability Distribution Function in phase-space, his first paper in English, is a special (Weyl) representation of the density matrix. It has been useful in describing quantum flows in semiclassical limits; quantum optics; nuclear and physics; decoherence (eg, quantum computing); quantum chaos; "Welcher Weg" puzzles; molecular Talbot-Lau interferometry; atomic measurements. It is further of great importance in signal processing (time-frequency analysis). Nevertheless, a remarkable aspect of its internal logic, pioneered by H. Groenewold and J. Moyal, has only blossomed in the last quarter-century: It furnishes a third, alternate, formulation of Quantum Mechanics, independent of the conventional Hilbert Space (the gold medal), or Path Integral (the silver medal) formulations, and perhaps more intuitive, since it shares language with classical mechanics: one need not choose sides between coordinate or momentum space variables, since it is formulated simultaneously in terms of position and momentum. This bronze medal formulation is logically complete and self-standing, and accommodates the uncertainty principle in an unexpected manner, so that it offers unique insights into the classical limit of quantum theory. The observables in this formulation are cnumber functions in phase space instead of operators, with the same interpretation as their classical counterparts, only now composed together in novel algebraic ways using star products. One might then envision an imaginary world in which this formulation of quantum mechanics had preceded the conventional Hilbert-space formulation, and its own techniques and methods had arisen independently, perhaps out of generalizations of classical mechanics and statistical mechanics. A sampling of such intriguing techniques and methods has already been published in C. K. Zachos, Int Jou Mod Phys A17 297-316 (2002), and T. L. Curtright, D. B. Fairlie, and C. K. Zachos, A Concise Treatise on Quantum Mechanics in Phase Space, (Imperial Press & World Scientific, 2014).

Zachos, Cosmas K.

2014-09-01

394

Quantum tic-tac-toe: A teaching metaphor for superposition in quantum mechanics

NASA Astrophysics Data System (ADS)

Quantum tic-tac-toe was developed as a metaphor for the counterintuitive nature of superposition exhibited by quantum systems. It offers a way of introducing quantum physics without advanced mathematics, provides a conceptual foundation for understanding the meaning of quantum mechanics, and is fun to play. A single superposition rule is added to the child's game of classical tic-tac-toe. Each move consists of a pair of marks subscripted by the number of the move ("spooky" marks) that must be placed in different squares. When a measurement occurs, one spooky mark becomes real and the other disappears. Quantum tic-tac-toe illustrates a number of quantum principles including states, superposition, collapse, nonlocality, entanglement, the correspondence principle, interference, and decoherence. The game can be played on paper or on a white board. A Web-based version provides a refereed playing board to facilitate the mechanics of play, making it ideal for classrooms with a computer projector.

Goff, Allan

2006-11-01

395

Anomalous capacitance-voltage profiles in quantum wells explained by a quantum mechanical model

We have developed a quantum mechanical model for understanding and explaining the capacitance–voltage (C–V) carrier profiles observed in quantum wells (QW). The external field imposed on the QW during C–V profiling changes the carrier distribution of the system. This model considers the effects of field and quantum confinement of the carriers in the well. The results obtained by iterative solutions

Sudakshina Kundu; Dipankar Biswas; Reshmi Datta

1997-01-01

396

Electron exchange-correlation in quantum mechanics

It is shown that Fermi-Dirac statistics is guaranteed by the Dirac current, from which spin-dependent quantum velocity fields and spin-dependent quantum trajectories can be inferred. Pauli's exclusion principle is demonstrated using the spin-dependent quantum trajectories. The Dirac current, unlike the Schroedinger current, is nonzero for stationary bound states due to the permanent magnetic moment of the electron. It is of order c{sup 0} in agreement with observation that Fermi-Dirac statistics is independent of electronic velocity. In summary the physical basis for exchange-correlation is found in Dirac's equation, although Schroedinger's equation may be used to evaluate the Dirac current in the nonrelativistic regime of electronic velocity.

Ritchie, B

2009-01-30

397

Multiple-event probability in general-relativistic quantum mechanics

We discuss the definition of quantum probability in the context of 'timeless' general-relativistic quantum mechanics. In particular, we study the probability of sequences of events, or multievent probability. In conventional quantum mechanics this can be obtained by means of the 'wave function collapse' algorithm. We first point out certain difficulties of some natural definitions of multievent probability, including the conditional probability widely considered in the literature. We then observe that multievent probability can be reduced to single-event probability, by taking into account the quantum nature of the measuring apparatus. In fact, by exploiting the von-Neumann freedom of moving the quantum/classical boundary, one can always trade a sequence of noncommuting quantum measurements at different times, with an ensemble of simultaneous commuting measurements on the joint system+apparatus system. This observation permits a formulation of quantum theory based only on single-event probability, where the results of the wave function collapse algorithm can nevertheless be recovered. The discussion also bears on the nature of the quantum collapse.

Hellmann, Frank [Fakultaet fuer Physik, Ludwig-Maximilians-Universitaet, D-80799 Munich (Germany); Centre de Physique Theorique de Luminy, Universite de la Mediterranee, F-13288 Marseille (France); Mondragon, Mauricio; Perez, Alejandro; Rovelli, Carlo [Centre de Physique Theorique de Luminy, Universite de la Mediterranee, F-13288 Marseille (France)

2007-04-15

398

Fault Models for Quantum Mechanical Switching Networks

The difference between faults and errors is that, unlike faults, errors can be corrected using control codes. In classical test and verification one develops a test set separating a correct circuit from a circuit containing any considered fault. Classical faults are modelled at the logical level by fault models that act on classical states. The stuck fault model, thought of as a lead connected to a power rail or to a ground, is most typically considered. A classical test set complete for the stuck fault model propagates both binary basis states, 0 and 1, through all nodes in a network and is known to detect many physical faults. A classical test set complete for the stuck fault model allows all circuit nodes to be completely tested and verifies the function of many gates. It is natural to ask if one may adapt any of the known classical methods to test quantum circuits. Of course, classical fault models do not capture all the logical failures found in quantum circuits. The first obstacle faced when using methods from classical test is developing a set of realistic quantum-logical fault models. Developing fault models to abstract the test problem away from the device level motivated our study. Several results are established. First, we describe typical modes of failure present in the physical design of quantum circuits. From this we develop fault models for quantum binary circuits that enable testing at the logical level. The application of these fault models is shown by adapting the classical test set generation technique known as constructing a fault table to generate quantum test sets. A test set developed using this method is shown to detect each of the considered faults.

Jacob Biamonte; Jeff S. Allen; Marek A. Perkowski

2010-01-19

399

Scattering and reflection positivity in relativistic Euclidean quantum mechanics

Scattering and reflection positivity in relativistic Euclidean quantum mechanics W. N. Polyzou The University of Iowa, Iowa City, IA 52242 Abstract In this paper I exhibit a class of reflection positive mechanics where the dynamics is introduced through a collection of reflection positive Euclidean "Green

Polyzou, Wayne

400

Scattering and reflection positivity in relativistic Euclidean quantum mechanics

Scattering and reflection positivity in relativistic Euclidean quantum mechanics W. N. Polyzou The University of Iowa, Iowa City, IA 52242 Abstract In this paper I exhibit a class of reflection positive mechanics where the dynamics is introduced through a collection of reflection positive Euclidean ``Green

Polyzou, Wayne

401

Comments on continuous observation in quantum mechanics

It is shown that in open quantum systems the so-called Zeno paradox is not valid. The equations of ideal continuous measurement for Markovian open systems are elaborated and applied to Pauli's simple open system, the actual energy level of which is shown to be monitorable by a continuous nondemolition measurement.

L. Diósi

1986-01-01

402

A quantum mechanical model of adaptive mutation

The principle that mutations occur randomly with respect to the direction of evolutionary change has been challenged by the phenomenon of adaptive mutations. There is currently no entirely satisfactory theory to account for how a cell can selectively mutate certain genes in response to environmental signals. However, spontaneous mutations are initiated by quantum events such as the shift of a

Johnjoe McFadden; Jim Al-Khalili

1999-01-01

403

NASA Astrophysics Data System (ADS)

The last five years have witnessed an amazing development in the field of nano- and micromechanics. What was widely considered fantasy ten years ago is about to become an experimental reality: the quantum regime of mechanical systems is within reach of current experiments. Two factors (among many) have contributed significantly to this situation. As part of the widespread effort into nanoscience and nanofabrication, it is now possible to produce high-quality nanomechanical and micromechanical resonators, spanning length scales of millimetres to nanometres, and frequencies from kilohertz to gigahertz. Researchers coupled these mechanical elements to high-sensitivity actuation and readout systems such as single-electron transistors, quantum dots, atomic point contacts, SQUID loops, high-finesse optical or microwave-cavities etc. Some of these ultra-sensitive readout schemes are in principle capable of detection at the quantum limit and a large part of the experimental effort is at present devoted to achieving this. On the other hand, the fact that the groups working in the field come from various different physics backgrounds—the authors of this editorial are a representative sample—has been a constant source of inspiration for helpful theoretical and experimental tools that have been adapted from other fields to the mechanical realm. To name just one example: ideas from quantum optics have led to the recent demonstration (both in theory and experiment) that coupling a mechanical resonator to a high-finesse optical cavity can be fully analogous to the well-known sideband-resolved laser cooling of ions and hence is capable in principle of cooling a mechanical mode into its quantum ground state. There is no doubt that such interdisciplinarity has been a crucial element for the development of the field. It is interesting to note that a very similar sociological phenomenon occurred earlier in the quantum information community, an area which is deeply enriched by the diverse backgrounds and approaches of the researchers. As diverse as the approaches are the manifold of goals and perspectives for operating mechanical systems close to or within the quantum regime. Already now, nanomechanical sensors achieve single-molecule mass detection and magnetic resonance force detection from single-electron spins although they are operated far from quantum. Quantum-limited mechanical devices promise a new technology with hitherto unachieved performance for high-resolution sensing. This is also of high relevance for macroscopic mechanical resonators used in gravitational wave detectors. Furthermore, the increasing capability to couple mechanical modes to individual quantum systems raises the interesting question of whether mechanics can serve as a quantum bus in hybrid implementations of quantum information processing. Finally, the possibility of generating quantum superposition states that involve displacements of a massive macroscopic object (such as the center of mass of a mechanical beam) provides a completely new parameter regime for testing quantum theory over the amazing range from nanomechanical objects of several picograms up to gram-scale mirrors used in gravitational wave interferometers. We are looking forward to these fascinating developments! This Focus Issue is intended to highlight the present status of the field and to provide both introduction and motivation for students and researchers who want to get familiar with this exciting area or even want to join it. It also complements the conference activities of our community during the last year, where a series of dedicated invited sessions at several international conferences (APS March Meeting 2008, CLEO/QELS 2008, OSA Frontiers in Optics 2008, PQE 2008/2009 etc) culminated in the first Gordon Conference on 'Mechanical Systems at the Quantum Limit'. Given the fast development of the field it was not surprising to see that during the collection of the following contributions new progress was reported almost on a monthly basis and new groups entered the field. We intend to

Aspelmeyer, Markus; Schwab, Keith

2008-09-01

404

New Understandings of Quantum Mechanics Based on Interaction

The interaction between two parts in a compound quantum system may be reconsidered more completely than before and some new understandings and conclusions different from current quantum mechanics are obtained, including the conservation law in the evolution in an isolated quantum system, new understandings of duality of particle and wave and the superposition principle of states, three laws corresponding to Newton's laws, new understandings of measurement and the uncertainty relation, arguments against the non-locality of any entangled state and a simple criterion of coherence which is obtained for the experimenter to examine the correctness of the non-locality. These may make quantum mechanics be easily understood intuitively and some strange properties will not appear.

Tian-Hai Zeng

2010-08-10

405

From principles of mechanics to quantum mechanics - a survey on fuzziness in scientific theories

In this paper we discuss the principles of two fundamental theories of physics: mechanics and quantum mechanics. First, we consider two philosophical positions of the German physicist Heinrich Hertz. He established one of the both in the introduction of his well known Principles of Mechanics. This view - Hertz's \\

Rudolf Seising

2008-01-01

406

Quantum mechanical model for two-state jump Markovian process

A quantum mechanical model is given which is equivalent to the stochastic dephasing subject to the two-state jump Markovian process. The stochastic variable corresponds to a Hermitian operator of a spin-1\\/2 system which is embedded in a thermal reservoir, where the time-evolution of the spin-1\\/2 system is described by the quantum master equation of the Lindblad form.

Masashi Ban; Sachiko Kitajima; Kishiko Maruyama; Fumiaki Shibata

2008-01-01

407

(N+1)-dimensional quantum mechanical model for a closed universe

A quantum mechanical model for an (N+1)-dimensional universe arising from a quantum fluctuation is outlined. (3+1) dimensions are a closed, infinitely expanding universe, and the remaining N-3 dimensions are compact. The (3+1) noncompact dimensions are modeled by quantizing a canonical Hamiltonian description of a homogeneous isotropic universe. It is assumed that gravity and the strong-electroweak (SEW) force had equal strengths

T. R. Mongan

1999-01-01

408

Quantum mechanical signature in exclusive coherent pion production

NASA Technical Reports Server (NTRS)

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.

Deutchman, P. A.; Buvel, R. L.; Maung, K. M.; Norbury, J. W.; Townsend, L. W.

1986-01-01

409

Supersymmetric Quantum Mechanics for Bianchi Class A models

In this work we present cosmological quantum solutions for all Bianchi Class A cosmological models obtained by means of supersymmetric quantum mechanics . We are able to write one general expression for all bosonic components occuring in the Grassmann expansion of the wave function of the Universe for this class of models. These solutions are obtained by means of a more general ansatz for the so-called master equations.

J. Socorro; E. R. Medina

1999-12-13

410

Quantum mechanics emerges from information theory applied to causal horizons

It is suggested that quantum mechanics is not fundamental but emerges from classical information theory applied to causal horizons. The path integral quantization and quantum randomness can be derived by considering information loss of fields or particles crossing Rindler horizons for accelerating observers. This implies that information is one of the fundamental roots of all physical phenomena. The connection between this theory and Verlinde's entropic gravity theory is also investigated.

Jae-Weon Lee

2010-05-16

411

Quantum Mechanics Emerges from Information Theory Applied to Causal Horizons

It is suggested that quantum mechanics is not fundamental but emerges from classical information theory applied to causal\\u000a horizons. The path integral quantization and quantum randomness can be derived by considering information loss of fields or\\u000a particles crossing Rindler horizons for accelerating observers. This implies that information is one of the fundamental roots\\u000a of all physical phenomena. The connection between

Jae-Weon Lee

2011-01-01

412

Imitating quantum mechanics: qubit-based model for simulation

We present an approach to simulating quantum computation based on a classical model that directly imitates discrete quantum systems. Qubits are represented as harmonic functions in a 2D vector space. Multiplication of qubit representations of different frequencies results in exponential growth of the state space similar to the tensor-product composition of qubit spaces in quantum mechanics. Individual qubits remain accessible in a composite system, which is represented as a complex function of a single variable, though entanglement imposes a demand on resources that scales exponentially with the number of entangled qubits. We carry out a simulation of Shor's algorithm and discuss a simpler implementation in this classical model.

Steven Peil

2009-06-29

413

Aspects of the Decoherent Histories Approach to Quantum Mechanics

I give an informal overview of the decoherent histories approach to quantum mechanics, due to Griffiths, to Omn\\`es, and to Gell-Mann and Hartle is given. Results on the connections between decoherence, records, correlation and entropy are described. The emphasis of the presentation is on understanding the broader meaning of the conditions of consistency and decoherence, and in particular, the extent to which they permit one to assign definite properties to the system. The quantum Brownian motion model is briefly discussed. (To appear in proceedings of the workshop, "Stochastic Evolution of Quantum States in Open Systems and Measurement Processes", Budapest, March, 1993, edited by L.Diosi).

J. J. Halliwell

1993-08-06

414

Classical Representations of Quantum Mechanics Related to Statistically Complete Observables

We present a reformulation of quantum mechanics in terms of probability measures and functions on a general classical sample space and in particular in terms of probability densities and functions on phase space. The basis of our proceeding is the existence of so-called statistically complete observables and the duality between the state spaces and the spaces of the observables, the latter holding in the quantum as well as in the classical case. In the phase-space context, we further discuss joint position-momentum observables, Hilbert spaces of infinitely differentiable functions on phase space, and dequantizations. Finally, the relation of quantum dynamics to the classical Liouville dynamics is investigated.

Werner Stulpe

2006-10-16

415

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype S{sub N}2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Kuechler, Erich R. [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States) [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States); Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States); York, Darrin M., E-mail: york@biomaps.rutgers.edu [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States)

2014-02-07

416

Comment on 'Nonlocality, Counterfactuals and Quantum Mechanics'

A recent proof [H. P. Stapp, Am. J. Phys. 65, 300 (1997)], formulated in the symbolic language of modal logic, claims to show that contemporary quantum theory, viewed as a set of rules that allow us to calculate statistical predictions among certain kinds of observations, cannot be imbedded in any rational framework that conforms to the principles that (1) the experimenters' choices of which experiments they will perform can be considered to be free choices, (2) outcomes of measurements are unique, and (3) the free choices just mentioned have no backward-in-time effects of any kind. This claim is similar to Bell's theorem, but much stronger, because no reality assumption alien to quantum philosophy is used. The paper being commented on [W. Unruh, Phys. Rev. A 59, 126 (1999)] argues that some such reality assumption has been ''smuggled'' in. That argument is examined here and shown, I believe, to be defective.

Stapp, H.P.

1999-04-14

417

Quantum Mechanics for Beginning Physics Students

NASA Astrophysics Data System (ADS)

The past two decades of attention to introductory physics education has emphasized enhanced development of conceptual understanding to accompany calculational ability. Given this, it is surprising that current texts continue to rely on the Bohr model to develop a flawed intuition, and introduce correct atomic physics on an ad hoc basis. For example, Halliday, Resnick, and Walker describe the origin of atomic quantum numbers as such: "The restrictions on the values of the quantum number for the hydrogen atom, as listed in Table 39-2, are not arbitrary but come out of the solution to Schrödinger's equation." They give no further justification, but do point out the values are in conflict with the predictions of the Bohr model.

Schneider, Mark B.

2010-10-01

418

Investigations of fundamental phenomena in quantum mechanics with neutrons

NASA Astrophysics Data System (ADS)

Neutron interferometer and polarimeter are used for the experimental investigations of quantum mechanical phenomena. Interferometry exhibits clear evidence of quantum-contextuality and polarimetry demonstrates conflicts of a contextual model of quantum mechanics á la Leggett. In these experiments, entanglements are achieved between degrees of freedom in a single-particle: spin, path and energy degrees of freedom are manipulated coherently and entangled. Both experiments manifest the fact that quantum contextuality is valid for phenomena with matter waves with high precision. In addition, another experiment is described which deals with error-disturbance uncertainty relation: we have experimentally tested error-disturbance uncertainty relations, one is derived by Heisenberg and the other by Ozawa. Experimental results confirm the fact that the Heisenberg's uncertainty relation is often violated and that the new relation by Ozawa is always larger than the limit. At last, as an example of a counterfactual phenomenon of quantum mechanics, observation of so-called quantum Cheshire Cat is carried out by using neutron interferometer. Experimental results suggest that pre- and post-selected neutrons travel through one of the arms of the interferometer while their magnetic moment is located in the other arm.

Hasegawa, Yuji

2014-04-01

419

Quantum mechanics from an equivalence principle

The authors show that requiring diffeomorphic equivalence for one-dimensional stationary states implies that the reduced action S{sub 0} satisfies the quantum Hamilton-Jacobi equation with the Planck constant playing the role of a covariantizing parameter. The construction shows the existence of a fundamental initial condition which is strictly related to the Moebius symmetry of the Legendre transform and to its involutive character. The universal nature of the initial condition implies the Schroedinger equation in any dimension.

Faraggi, A.E. [Univ. of Florida, Gainesville, FL (United States). Inst. for Fundamental Theory; Matone, M. [Univ. of Padova (Italy)

1997-05-15

420

A Euclidean formulation of relativistic quantum mechanics P. Kopp and W. N. Polyzou

) In this paper we discuss a formulation of relativistic quantum mechanics that uses model Euclidean Green In this paper we investigate a framework for constructing relativistic quantum mechanical models of few are motivated by quantum field theory, but their connection with quantum mechanical models of a finite number

Polyzou, Wayne

421

A Euclidean formulation of relativistic quantum mechanics P. Kopp and W. N. Polyzou

mechanical models of few-degree- of-freedom systems that are inspired by an underlying quantum field theory at these energies are motivated by quantum field theory, but their connection with quantum mechanical models of a finite number of degrees of freedom is not straightforward. The advantage of a quantum mechanical model

Polyzou, Wayne

422

A Euclidean formulation of relativistic quantum mechanics P. Kopp and W. N. Polyzou

) In this paper we discuss a formulation of relativistic quantum mechanics that uses model Euclidean Green we investigate a framework for constructing relativistic quantum mechanical models of few are motivated by quantum field theory, but their connection with quantum mechanical models of a finite number

Polyzou, Wayne

423

Physics 139B Quantum Mechanics II Fall 2009 Instructor: Howard Haber

Physics 139B Quantum Mechanics II Fall 2009 Instructor: Howard Haber O#ce: ISB, Room 326 Phone OUTSIDE READING: Quantum Physics, by Stephen Gasiorowicz Introduction to Quantum Mechanics, by David J to Quantum Mechanics, by John S. Townsend PREREQUISITES: Physics 116C and Physics 139A. It is assumed

California at Santa Cruz, University of

424

Physics 139B Quantum Mechanics II Fall 2009 Instructor: Howard Haber

Physics 139B Quantum Mechanics II Fall 2009 Instructor: Howard Haber Office: ISB, Room 326 Phone OUTSIDE READING: Quantum Physics, by Stephen Gasiorowicz Introduction to Quantum Mechanics, by David J to Quantum Mechanics, by John S. Townsend PREREQUISITES: Physics 116C and Physics 139A. It is assumed

California at Santa Cruz, University of

425

Quantum-mechanical description of in-medium fragmentation

We present a quantum-mechanical description of quark-hadron fragmentation in a nuclear environment. It employs the path-integral formulation of quantum mechanics, which takes care of all phases and interferences and contains all relevant time scales, such as production, coherence, and formation. The cross section includes the probability of prehadron (colorless dipole) production both inside and outside the medium. Moreover, it also includes inside-outside production, which is a typical quantum-mechanical interference effect (like twin-slit electron propagation). We observe a substantial suppression caused by the medium, even if the prehadron is produced outside the medium and no energy loss is involved. This important source of suppression is missed in the usual energy-loss scenario interpreting the effect of jet quenching observed in heavy ion collisions. This may be one reason for the too large gluon density reported by such analyses.

Kopeliovich, B. Z. [Departamento de Fisica y Centro de Estudios Subatomicos, Universidad Tecnica Federico Santa Maria, Casilla 110-V, Valparaiso (Chile); Institut fuer Theoretische Physik der Universitaet, Philosophenweg 19, D-69120 Heidelberg (Germany); Joint Institute for Nuclear Research, Dubna (Russian Federation); Pirner, H.-J. [Institut fuer Theoretische Physik der Universitaet, Philosophenweg 19, D-69120 Heidelberg (Germany); Potashnikova, I. K.; Schmidt, Ivan [Departamento de Fisica y Centro de Estudios Subatomicos, Universidad Tecnica Federico Santa Maria, Casilla 110-V, Valparaiso (Chile); Tarasov, A. V. [Institut fuer Theoretische Physik der Universitaet, Philosophenweg 19, D-69120 Heidelberg (Germany); Joint Institute for Nuclear Research, Dubna (Russian Federation); Voskresenskaya, O. O. [Joint Institute for Nuclear Research, Dubna (Russian Federation)

2008-11-15

426

A deformation quantization theory for noncommutative quantum mechanics

We show that the deformation quantization of noncommutative quantum mechanics previously considered by Dias and Prata ['Weyl-Wigner formulation of noncommutative quantum mechanics', J. Math. Phys. 49, 072101 (2008)] and Bastos, Dias, and Prata ['Wigner measures in non-commutative quantum mechanics', e-print arXiv:math-ph/0907.4438v1; Commun. Math. Phys. (to appear)] can be expressed as a Weyl calculus on a double phase space. We study the properties of the star-product thus defined and prove a spectral theorem for the star-genvalue equation using an extension of the methods recently initiated by de Gosson and Luef ['A new approach to the *-genvalue equation', Lett. Math. Phys. 85, 173-183 (2008)].

Costa Dias, Nuno; Prata, Joao Nuno [Departamento de Matematica, Universidade Lusofona de Humanidades e Tecnologias, Av. Campo Grande, 376, 1749-024 Lisboa (Portugal) and Grupo de Fisica Matematica, Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003 Lisboa (Portugal); Gosson, Maurice de [NuHAG Fakultaet fuer Mathematik, Universitaet Wien, Wien 1090 (Austria); Luef, Franz [NuHAG Fakultaet fuer Mathematik, Universitaet Wien, Wien 1090 (Austria); Department of Mathematics, UC Berkeley, 847 Evans Hall, Berkeley, California 94720-3840 (United States)

2010-07-15

427

The symplectic egg in classical and quantum mechanics

NASA Astrophysics Data System (ADS)

Symplectic geometry is the language of Classical Mechanics in its Hamiltonian formulation, and it also plays a crucial role in Quantum Mechanics. Symplectic geometry seemed to be well understood until 1985, when the mathematician Gromov discovered a surprising and unexpected property of canonical transformations: the non-squeezing theorem. Gromov's result, nicknamed the "principle of the symplectic camel," seems at first sight to be an abstruse piece of pure mathematics. It turns out that it has fundamental—and unsuspected—consequences in the interpretations of both Classical and Quantum Mechanics, because it is essentially a classical form of the uncertainty principle. We invite the reader to a journey taking us from Gromov's non-squeezing theorem and its dynamical interpretation to the quantum uncertainty principle, opening the way to new insights.

de Gosson, Maurice A.

2013-05-01

428

Third-order differential ladder operators and supersymmetric quantum mechanics

NASA Astrophysics Data System (ADS)

Hierarchies of one-dimensional Hamiltonians in quantum mechanics admitting third-order differential ladder operators are studied. Each Hamiltonian has associated three-step Darboux (pseudo)-cycles and Painlevé IV equations as a closure condition. The whole hierarchy is generated applying some operations on the cycles. These operations are investigated in the frame of supersymmetric quantum mechanics and mainly involve algebraic manipulations. A consistent geometric representation for the hierarchy and cycles is built that also helps in understanding the operations. Three kinds of hierarchies are distinguished and a realization based on the harmonic oscillator Hamiltonian is supplied, giving an interpretation for the spectral properties of the Hamiltonians of each hierarchy.

Mateo, J.; Negro, J.

2008-02-01

429

Study on a Possible Darwinian Origin of Quantum Mechanics

NASA Astrophysics Data System (ADS)

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

Baladrón, C.

2011-03-01

430

Quantum Mechanics, Common Sense and the Black Hole Information Paradox

The purpose of this paper is to analyse, in the light of information theory and with the arsenal of (elementary) quantum mechanics (EPR correlations, copying machines, teleportation, mixing produced in sub-systems owing to a trace operation, etc.) the scenarios available on the market to resolve the so-called black-hole information paradox. We shall conclude that the only plausible ones are those where either the unitary evolution of quantum mechanics is given up, in which information leaks continuously in the course of black-hole evaporation through non-local processes, or those in which the world is polluted by an infinite number of meta-stable remnants.

Ulf H. Danielsson; Marcelo Schiffer

1993-05-14

431

The Konigsberg Interpretation Of Quantum Mechanics?

means of determining the states of the re spective "component" systems (I and II) of this complex. Thus the states of the component systems can be determined, if at all, only by measurement. Now the quantum theory asserts that the measuring process... of the following general sort: (I) In this arrangement, a particle, say a photon or elec tron, is emitted at B, passes through a narrow slit A in C and strikes a target at D. The dotted line below C indicates that C may or may not be rigidly attached...

Horner, Jack K.

1976-06-01

432

Conceptual and mathematical barriers to students learning quantum mechanics

NASA Astrophysics Data System (ADS)

Quantum mechanics has revolutionized the way we view the physical world. This theory has required a dramatic revision in the structure of the laws of mechanics governing the behavior of the particles and led to the discovery of macroscopic quantum effects ranging from lasers and superconductivity to neutron stars and radiation from black holes. Though its validity is well confirmed by the experimental evidence available, quantum mechanics remains somewhat of a mystery. The purpose of this study is to identify students' conceptual and mathematical difficulties in learning the core concepts of introductory quantum mechanics, with the eventual goal of developing instructional material to help students with these difficulties. We have investigated student understanding of several core topics in the introductory courses, including quantum measurement, probability, Uncertainty Principle, wave functions, energy eigenstates, recognizing symmetry in physical systems, and mathematical formalism. Student specific difficulties with these topics are discussed throughout this dissertation. In addition, we have studied student difficulties in learning, applying, and making sense out of complex mathematical processes in the physics classroom. We found students' achievement in quantum courses is not independent of their math backgrounds (correlation coefficient 0.547 for P631 and 0.347 for P263). In addition, there is a large jump in the level of mathematics at which one needs to succeed in physics courses after the sophomore level in The Ohio State University's physics curriculum. Many students do not have a functional understanding of probability and its related terminologies. For example, many students confuse the "expectation value" with "probability density" in measurement and some students confuse "probability density" with "probability amplitude" or describe the probability amplitude as a "place" or "area." Our data also suggested that students tend to use classical models when interpreting quantum systems; for example, some students associate a higher energy to a larger amplitude in a wave function. Others, have difficulty differentiating wave functions from energy eigenstates. Furthermore, some students do not use the relationship between the wave function and the wavenumber as a primary resource in for qualitative analysis of wave functions in regions of different potential. Many students have difficulty recognizing mathematical symbols for a given graph and lack the ability to associate the correct functions with their respective graphs. I addition, students do not distinguish an oscillatory function such as e-ix from an exponential decay function such as e-x. The results reported suggest recommendations for further study of student understanding of quantum mechanics and for the development of materials to aid understanding. These recommendations have potentially important implications for the teaching of introductory quantum mechanics and for the development of teaching aids, texts, and technology resources.

Sadaghiani, Homeyra R.

433

Quantum ground state and single-phonon control of a mechanical resonator.

Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system. PMID:20237473

O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N

2010-04-01

434

Quantum mechanical force field for water with explicit electronic polarization

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

Han, Jaebeom; Mazack, Michael J. M.; Zhang, Peng; Truhlar, Donald G.; Gao, Jiali [Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street, SE, Minneapolis, Minnesota 55455-0431 (United States)] [Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street, SE, Minneapolis, Minnesota 55455-0431 (United States)

2013-08-07

435

Quantum mechanical force field for water with explicit electronic polarization

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 106 self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes. PMID:23927266

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

2013-01-01

436

Reality in quantum mechanics, Extended Everett Concept, and consciousness

Conceptual problems in quantum mechanics result from the specific quantum concept of reality and require, for their solution, including the observer's consciousness into quantum theory of measurements. Most naturally this is achieved in the framework of Everett's "many-worlds interpretation" of quantum mechanics. According to this interpretation, various classical alternatives are perceived by consciousness separately from each other. In the Extended Everett Concept (EEC) proposed by the present author, the separation of the alternatives is identified with the phenomenon of consciousness. This explains classical character of the alternatives and unusual manifestations of consciousness arising "at the edge of consciousness" (i.e. in sleep or trance) when its access to "other alternative classical realities" (other Everett's worlds) becomes feasible. Because of reversibility of quantum evolution in EEC, all time moments in the quantum world are equivalent while the impression of flow of time appears only in consciousness. If it is assumed that consciousness may influence onto probabilities of alternatives (which is consistent in case of infinitely many Everett's worlds), EEC explains free will, "probabilistic miracles" (observing low-probability events) and decreasing entropy in the sphere of life.

Michael B. Mensky

2006-08-31

437

The SCOP-formalism: an Operational Approach to Quantum Mechanics

We present the SCOP-formalism, an operational approach to quantum mechanics. If a State-COntext-Property-System (SCOP) satisfies a specific set of 'quantum axioms,] it fits in a quantum mechanical representation in Hilbert space. We present a model in which the maximal change of state of the system due to interaction with the measurement context is controlled by a parameter N. In the case N = 2 the system reduces to a model for the spin measurements on a quantum spin-1/2 particle. In the limit N->infinity the system is classical. For the intermediate cases it is impossible to define an orthocomplementation on the set of properties. Another interesting feature is that the probability of a state transition also depends on the context which induces it. This contrasts sharply with standard quantum mechanics for which Gleason's theorem states the uniqueness of the state transition probability and independent of measurement context. We show that if a SCOP satisfies a Gleason-like condition, namely that all state transition probabilities are independent of which measurement context induces the change of state, then the lattice of properties is orthocomplemented.

D'Hooghe, Bart [Leo Apostel Center for Interdisciplinary Studies, Vrije Universiteit Brussel (VUB) (Belgium)

2010-05-04

438

The quantum mechanics of perfect fluids

We consider the canonical quantization of an ordinary fluid. The resulting long-distance effective field theory is derivatively coupled, and therefore strongly coupled in the UV. The system however exhibits a number of peculiarities, associated with the vortex degrees of freedom. On the one hand, these have formally a vanishing strong-coupling energy scale, thus suggesting that the effective theory's regime of validity is vanishingly narrow. On the other hand, we prove an analog of Coleman's theorem, whereby the semiclassical vacuum has no quantum counterpart, thus suggesting that the vortex premature strong-coupling phenomenon stems from a bad identification of the ground state and of the perturbative degrees of freedom. Finally, vortices break the usual connection between short distances and high energies, thus potentially impairing the unitarity of the effective theory.

Solomon Endlich; Alberto Nicolis; Riccardo Rattazzi; Junpu Wang

2010-11-29

439

Hilbert space for quantum mechanics on superspace

In superspace a realization of sl{sub 2} is generated by the super Laplace operator and the generalized norm squared. In this paper, an inner product on superspace for which this representation is skew-symmetric is considered. This inner product was already defined for spaces of weighted polynomials (see [K. Coulembier, H. De Bie, and F. Sommen, Orthogonality of Hermite polynomials in superspace and Mehler type formulae, Proc. London Math. Soc. (accepted) arXiv:1002.1118]). In this article, it is proven that this inner product can be extended to the super Schwartz space, but not to the space of square integrable functions. Subsequently, the correct Hilbert space corresponding to this inner product is defined and studied. A complete basis of eigenfunctions for general orthosymplectically invariant quantum problems is constructed for this Hilbert space. Then the integrability of the sl{sub 2}-representation is proven. Finally, the Heisenberg uncertainty principle for the super Fourier transform is constructed.

Coulembier, K.; De Bie, H. [Department of Mathematical Analysis, Faculty of Engineering, Ghent University, Krijgslaan 281, 9000 Gent (Belgium)

2011-06-15

440

Is Quantum Mechanics Incompatible with Newton's First Law?

NASA Astrophysics Data System (ADS)

Quantum mechanics (QM) clearly violates Newton’s First Law of Motion (NFLM) in the quantum domain for one of the simplest problems, yielding an effect in a force-free region much like the Aharonov-Bohm effect. In addition, there is an incompatibility between the predictions of QM in the classical limit, and that of classical mechanics (CM) with respect to NFLM. A general argument is made that such a disparity may be found commonly for a wide variety of quantum predictions in the classical limit. Alternatives to the Schrödinger equation are considered that might avoid this problem. The meaning of the classical limit is examined. Critical views regarding QM by Schrödinger, Bohm, Bell, Clauser, and others are presented to provide a more complete perspective.

Rabinowitz, Mario

2008-04-01

441

Basic Concepts for a Quantum Mechanical Theory of Events

A physical theory is proposed that obeys both the principles of special relativity and of quantum mechanics. As a key feature, the laws are formulated in terms of quantum events rather than of particle states. Temporal and spatial coordinates of a quantum event are treated on equal footing, namely as self-adjoint operators on a Hilbert space. The theory is not based upon Lagrangian or Hamiltonian mechanics, and breaks with the concept of a continuously flowing time. The physical object under consideration is a spinless particle exposed to an external potential. The theory also accounts for particle-antiparticle pair creation and annihilation, and is therefore not a single-particle theory in the usual sense. The Maxwell equations are derived as a straightforward consequence of certain fundamental commutation relations. In the non-relativistic limit and in the limit of vanishing time uncertainty, the Schr\\"odinger equation of a spinless particle exposed to an external electromagnetic field is obtained.

Kim J. Bostroem

2005-03-21

442

Pseudospin symmetry: Recent progress with supersymmetric quantum mechanics

NASA Astrophysics Data System (ADS)

It is an interesting and open problem to trace the origin of the pseudospin symmetry in nuclear single-particle spectra and its symmetry breaking mechanism in actual nuclei. In this report, we mainly focus on our recent progress on this topic by combining the similarity renormalization group technique, supersymmetric quantum mechanics, and perturbation theory. We found that it is a promising direction to understand the pseudospin symmetry in a quantitative way.

Liang, Haozhao; Meng, Jie; Shen, Shihang; Van Giai, Nguyen; Zhang, Shuangquan; Zhang, Ying; Zhao, Pengwei

2014-09-01

443

Colouring mechanism of dyed KDP crystal by quantum chemistry

Dye adsorption mechanism, in particular, colouring mechanism of KDP (KH2PO4) crystal was investigated by quantum chemistry in this study. Phenomena, such as different preferentially coloured faces of KDP when co-crystallised with different dyes, are explained by the minimum and maximum values of electrostatic potential (ESP). Furthermore, it is found that the ESP distribution of a dye molecule may not necessarily

Yusuke Asakuma; Motosuke Nishimura; Qin Li; H. Ming Ang; Moses Tade; Kouji Maeda; Keisuke Fukui

2007-01-01

444

Can the photosynthesis first step quantum mechanism be explained?

Photosynthesis first step mechanism concerns the sunlight absorption and both negative and positive charges separation. Recent and important photosynthesis literature claims that this mechanism is quantum mechanics controlled, however without presenting qualitative or quantitative scientifically based mechanism. The present accepted and old-fashioned photosynthesis mechanism model suffers from few drawbacks and an important issue is the absence of driving force for negative and positive charges separation. This article presents a new qualitative model for this first step mechanism in natural catalytic systems such as photosynthesis in green leaves. The model uses a concept of semiconductor band gap engineering, such as the staggered energy band gap line-up in semiconductors. To explain the primary mechanism in natural photosynthesis the proposal is the following: incident light is absorbed inside the leaves causing charges separation. The only energetic configuration that allows charges separation under illum...

Sacilotti, Marco; Mota, Claudia C B O; Nunes, Frederico Dias; Gomes, Anderson S L

2010-01-01

445

Predicting crystal structure by merging data mining with quantum mechanics

ARTICLES Predicting crystal structure by merging data mining with quantum mechanics CHRISTOPHER C crystal structures will form in an alloy system. Crystal structure can only be predicted effectively the stable crystal structure of materials. C rystal structure occupies a central and often critical role

Ceder, Gerbrand

446

On the interpretation of quantum mechanical weak values

NASA Astrophysics Data System (ADS)

After a brief review of how quantum mechanical weak measurements plus post-selection give rise to the weak value concept, I criticize an interpretation of a weak value as any sort of straightforward, bona fide property of the system under investigation. Based partially on a talk given at the QTPA conference in Växjö, Sweden, June 2013.

Svensson, B. E. Y.

2014-12-01

447

Consciousness and Quantum-Mechanical Wavefunctions BY RONALD BRYAN

1 Consciousness and Quantum-Mechanical Wavefunctions BY RONALD BRYAN Abstract: I note the similarity of an electron's wavefunction to a human consciousness in three examples: (i) The diffraction consciousness in two separate regions of space; (ii) an electron wavefunction with spin-up and spin-down terms

Bryan, Ronald

448

Quantum Mechanics of the Einstein-Hopf Model.

ERIC Educational Resources Information Center

The Einstein-Hopf model for the thermodynamic equilibrium between the electromagnetic field and dipole oscillators is considered within the framework of quantum mechanics. Both the wave and particle aspects of the Einstein fluctuation formula are interpreted in terms of the fundamental absorption and emission processes. (Author/SK)

Milonni, P. W.

1981-01-01

449

e measure of all things: quantum mechanics and the soul

e measure of all things: quantum mechanics and the soul Hans Halvorson Introduction e twentieth cations of these beliefs. For example, these background beliefs might include the Pages Â in e Soul to this investigation is the "soul hypothesis" -- namely the belief that human beings are more than just their bodies

Halvorson, Hans

450

DISCRETE QUANTUM MECHANICS AND THE SPEED OF LIGHT JOSEPH TOLES

: How Nature's Speed Limit on Communication Relates to Quan- tom Physics Contents Contents 2 List the speed of light. 2. Associated Physics Photons are the smallest single unit of transverse electromagneticDISCRETE QUANTUM MECHANICS AND THE SPEED OF LIGHT JOSEPH TOLES From S. McAdam, Unknowable Matters

Morrow, James A.

451

Overcoming Misconceptions in Quantum Mechanics with the Time Evolution Operator

ERIC Educational Resources Information Center

Recently, there have been many efforts to use the research techniques developed in the field of physics education research to improve the teaching and learning of quantum mechanics. In particular, part of this research is focusing on misconceptions held by students. For instance, a set of misconceptions is associated with the concept of stationary…

Quijas, P. C. Garcia; Aguilar, L. M. Arevalo

2007-01-01

452

Graphene and Quantum Mechanics University of California, Berkeley

Graphene and Quantum Mechanics Minjae Lee University of California, Berkeley lee.minjae@math.berkeley.edu March 31, 2014 Minjae Lee (UC Berkeley) Graphene March 31, 2014 1 / 9 #12;Carbon structures Graphite 3 Berkeley) Graphene March 31, 2014 2 / 9 #12;Graphene Graphene A single layer of graphite The thinnest 2D

Zworski, Maciej

453

New approach to separable bounded quantum-mechanical models

We develop an approach to the treatment of separable bounded quantum-mechanical models by the straightforward modification of a successful method for unbounded ones. We apply a new approach to a simple example and show that it provides solutions to both the bounded and unbounded types of models simultaneously.

Francisco M Fernández

2008-01-01

454

New Approach to Bounded Quantum--Mechanical Models

We develop an approach for the treatment of one--dimensional bounded quantum--mechanical models by straightforward modification of a successful method for unbounded ones. We apply the new approach to a simple example and show that it provides solutions to both the bounded and unbounded type of models simultaneously

Francisco M. Fernández

2008-05-21

455

Classical and Quantum Mechanical Models for Stark Experiments

The resolution enhancement of photochemical hole burning makes it possible to directly see the effect that an external electric field has on the transition energy resolution of a probe molecule in an organic solid. With an appropriate interpretative model, these experiments can give a detailed picture of intermolecular electrostatic interaction. In this paper classical and quantum mechanical models are reviewed

Bryan E. Kohler; Jörg C. Woehl

1996-01-01

456

A solvable quantum-mechanical model with nonlinear transformation laws

Summary A quantum-mechanical model with three degrees of freedom and a nonlinearly realized Lorentz group is solved exactly. Moreover,\\u000a it is shown that even after breaking the symmetry by a linearly transforming term the model remains solvable. In both cases\\u000a the spectrum of the Hamiltonian is investigated and found to be positive.

G. Velo; J. Wess

1971-01-01

457

Test of dilute gas approximation in quantum mechanical model

The validity of dilute gas approximation is explored by making use of the large-sized instanton in quantum mechanical model. It is shown that the Euclidean probability amplitude derived through a dilute gas approximation not only cannot explain the result of the linear combination of atomic orbitals approximation, but also does not exhibit a proper limiting case when the size of

D. K. Park; Soo-Young Lee; Jae-Rok Kahng; Sahng-Kyoon Yoo; C. H. Lee; Chang Soo Park; Eui-Soon Yim

1996-01-01

458

(N + 1)Dimensional Quantum Mechanical Model for a Closed Universe

A quantum mechanical model for an (N +1)-dimensional universe arising from a quantumfluctuation is outlined. (3 + 1) dimensions are aclosed, infinitely expanding universe, and the remainingN - 3 dimensions are compact. The (3 + 1) noncompact dimensionsare modeled by quantizing a canonical Hamiltoniandescription of a homogeneous isotropic universe. It isassumed that gravity and the strong-electroweak (SEW) force had equal

T. R. Mongan

1999-01-01

459

Quantum Mechanical Model Of Pulsar Glitches And Gravitational Waves

We present a quantum mechanical model of the timing irregularities (glitches) in pulsars. The model relies on the build up of differential rotation between the stellar crust and the interior superfluid due to the presence of pinned superfluid vortices. We employ the Gross-Pitaevskii equation to model computationally the dynamics of the superfluid condensate. By invoking conservation of angular momentum between

Lila Warszawski; N. G. Berloff; A. Melatos

2009-01-01

460

Paradoxical reflection in quantum mechanics Pedro L. Garridoa)

Paradoxical reflection in quantum mechanics Pedro L. Garridoa) 1 Departamento de Electromagnetismo, and apparently not widely known: the reflection of a particle at a downward potential step. In contrast, classically, particles are reflected only at upward steps. The conditions for this effect

Garrido, Pedro L.

461

Paradoxical reflection in quantum mechanics Pedro L. Garrido

Paradoxical reflection in quantum mechanics Pedro L. Garrido Departamento de Electromagnetismo y F that is counterintuitive, non- classical, and apparently not widely known: the reflection of a particle at a downward potential step. In contrast, classically, particles are reflected only at upward steps. The conditions

Goldstein, Sheldon

462

Taming the zoo of supersymmetric quantum mechanical models

NASA Astrophysics Data System (ADS)

We show that in many cases nontrivial and complicated supersymmetric quantum mechanical (SQM) models can be obtained from the simple model describing free dynamics in flat complex space by two operations: (i) Hamiltonian reduction and (ii) similarity transformation of the complex supercharges. We conjecture that it is true for any SQM model.

Smilga, A. V.

2013-05-01

463

Monte-carlo calculations for some problems of quantum mechanics

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

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

2012-09-15

464

The W_t Transcendental Function and Quantum Mechanical Applications

We discuss the function wt(x) defined via the implicit equation wt(x)*tan[wt(x)]=x which appears in certain quantum mechanical and field theoretic applications. We investigate its analytic structure, develop series expansions for both small and large x, and provide various techniques for its numerical evaluation in the complex plane.

V. E. Markushin; R. Rosenfelder; A. W. Schreiber

2001-04-12

465

Elementary Quantum Mechanics in a High-Energy Process

ERIC Educational Resources Information Center

Compares two approaches to strong absorption in elementary quantum mechanics; the black sphere and a model based on the continuum theory of nuclear reactions. Examines the application to proton-antiproton interactions at low momenta and concludes that the second model is the appropriate and simplest to use. (Author/GA)

Denville, A.; And Others

1978-01-01

466

Spin and Uncertainty in the Interpretation of Quantum Mechanics.

ERIC Educational Resources Information Center

Points out that quantum mechanics interpretations, using Heisenberg's Uncertainty Relations for the position and momentum of an electron, have their drawbacks. The interpretations are limited to the Schrodinger theory and fail to take into account either spin or relativity. Shows why spin cannot be ignored. (Author/GA)

Hestenes, David

1979-01-01

467

QUANTUM MECHANICAL CARRIER OF THE IMPRINTS OF GRAVITATION a

QUANTUM MECHANICAL CARRIER OF THE IMPRINTS OF GRAVITATION a ULRICH H. GERLACH Department of the imprints of gravitation by idenÂ tifying for a relativistic system a property which (i) is independent of its mass and (ii) expresses the Poincare invariance of spacetime in the absence of gravitation

Gerlach, Ulrich

468

Specific heat in nanostructures by quantum mechanics

Specific heat is thought to be an intensive thermophysical property of a material independent of the dimensions of the body. Today, specific heat at the nanoscale is assumed the same as that of macroscopic bodies. In effect, the classical equipartition theorem of statistical mechanics is assumed at the nanoscale allowing atoms to have heat capacity at all thermal wavelengths. Therefore,

Thomas Prevenslik

2010-01-01

469

Quantum Mechanical Models Of The Fermi Shuttle

The Fermi shuttle is a mechanism in which high energy electrons are produced in an atomic collision by multiple collisions with a target and a projectile atom. It is normally explained purely classically in terms of the electron's orbits prescribed in the collision. Common calculations to predict the Fermi shuttle use semi-classical methods, but these methods still rely on classical

James Sternberg

2011-01-01

470

A polarizable quantum mechanics and molecular mechanics model has been extended to account for the difference between the macroscopic electric field and the actual electric field felt by the solute molecule. This enables the calculation of effective microscopic properties which can be related to macroscopic susceptibilities directly comparable with experimental results. By seperating the discrete local field into two distinct

L. Jensen; Marcel Swart; Piet Th. van Duijnen

2005-01-01

471

Quantum Coherence without Quantum Mechanics in Modeling the Unity of Consciousness

The primary objective of the paper is to demonstrate how the phenomenal unity of consciousness, when interpreted as a result\\u000a of integrative functions of the brain can be modeled in terms of algebraic properties of the quantum-mechanical formalism\\u000a detached from its physical interpretation. The model proposed here is going one step beyond extracting the formal property\\u000a of quantum coherence by

Marcin Jan Schroeder

2009-01-01

472

Measurement-based quantum computation--a quantum-mechanical toy model for spacetime?

We propose measurement-based quantum computation (MBQC) as a quantum mechanical toy model for spacetime. Within this framework, we discuss the constraints on possible temporal orders enforced by certain symmetries present in every MBQC. We provide a classification for all MBQC temporal relations compatible with a given initial quantum state and measurement setting, in terms of a matroid. Further, we find a symmetry transformation related to local complementation that leaves the temporal relations invariant. After light cones and closed time-like curves have previously been found to have MBQC counterparts, we identify event horizons as a third piece of the phenomenology of General Relativity that has an analogue in MBQC.

R. Raussendorf; P. Sarvepalli; T. -C. Wei; P. Haghnegahdar

2011-08-29

473

Reality, Causality, and Probability, from Quantum Mechanics to Quantum Field Theory

NASA Astrophysics Data System (ADS)

These three lectures consider the questions of reality, causality, and probability in quantum theory, from quantum mechanics to quantum field theory. They do so in part by exploring the ideas of the key founding figures of the theory, such N. Bohr, W. Heisenberg, E. Schrödinger, or P. A. M. Dirac. However, while my discussion of these figures aims to be faithful to their thinking and writings, and while these lectures are motivated by my belief in the helpfulness of their thinking for understanding and advancing quantum theory, this project is not driven by loyalty to their ideas. In part for that reason, these lectures also present different and even conflicting ways of thinking in quantum theory, such as that of Bohr or Heisenberg vs. that of Schrödinger. The lectures, most especially the third one, also consider new physical, mathematical, and philosophical complexities brought in by quantum field theory vis-ŕ-vis quantum mechanics. I close by briefly addressing some of the implications of the argument presented here for the current state of fundamental physics.

Plotnitsky, Arkady

2015-10-01

474

Statistical mechanics of confined quantum particles

We develop statistical mechanics and thermodynamics of Bose and Fermi systems in relativistic harmonic oscillator (RHO) confining potential, which may be applicable in quark gluon plasma (QGP), astrophysics, Bose-Einstein condensation (BEC), condensed matter physics etc. Detailed study of QGP system is carried out and compared with lattice results. Further, as an application, our equation of state (EoS) of QGP is used to study compact stars like quark star.

Vishnu M. Bannur; K. M. Udayanandan

2006-02-02

475

Representation of natural numbers in quantum mechanics

This paper represents one approach to making explicit some of the assumptions and conditions implied in the widespread representation of numbers by composite quantum systems. Any nonempty set and associated operations is a set of natural numbers or a model of arithmetic if the set and operations satisfy the axioms of number theory or arithmetic. This paper is limited to k-ary representations of length L and to the axioms for arithmetic modulo k{sup L}. A model of the axioms is described based on an abstract L-fold tensor product Hilbert space H{sup arith}. Unitary maps of this space onto a physical parameter based product space H{sup phy} are then described. Each of these maps makes states in H{sup phy}, and the induced operators, a model of the axioms. Consequences of the existence of many of these maps are discussed along with the dependence of Grover's and Shor's algorithms on these maps. The importance of the main physical requirement, that the basic arithmetic operations are efficiently implementable, is discussed. This condition states that there exist physically realizable Hamiltonians that can implement the basic arithmetic operations and that the space-time and thermodynamic resources required are polynomial in L.

Benioff, Paul

2001-03-01

476

Quantum Games and the Relationships between Quantum Mechanics and Game Theory

Quantum games have proposed a new point of view for the solution of the classical problems and dilemmas in game theory. Certain quantization relationships can be proposed with the objective that a game can be generalized into a quantum domain where the linear superposition of actions is allowed. This quantization let us describe and solution problems originated by conflicting or cooperative behaviors among the members of a system from the point of view of quantum mechanical interactions. This leads us to interesting aspects which only can be observed through the quantization of a game like the possibility of the entanglement between players, the definition of a socioeconomical temperature in a system, the collective welfare principle,the analysis of a game through elements of quantum information theory and the globalization process. The relationships between quantum mechanics and game theory are also studied and its shown how although both systems analyzed are described through two theories apparently different (quantum mechanics and game theory) both are analogous and thus exactly equivalents.

Esteban Guevara

2008-03-03

477

Physics on the boundary between classical and quantum mechanics

NASA Astrophysics Data System (ADS)

Nature's laws in the domain where relativistic effects, gravitational effects and quantum effects are all comparatively strong are far from understood. This domain is called the Planck scale. Conceivably, a theory can be constructed where the quantum nature of phenomena at such scales can be attributed to something fundamentally simpler. However, arguments that quantum mechanics cannot be explained in terms of any classical theory using only classical logic seem to be based on sound mathematical considerations: there can't be physical laws that require "conspiracy". It may therefore be surprising that there are several explicit quantum systems where these considerations apparently do not apply. In the lecture we will show several such counterexamples. These are quantum models that do have a classical origin. The most curious of these models is superstring theory. This theory is often portrayed as to underly the quantum field theory of the subatomic particles, including the "Standard Model". So now the question is asked: how can this model feature "conspiracy", and how bad is that? Is there conspiracy in the vacuum fluctuations?

't Hooft, Gerard

2014-04-01

478

Mechanisms of Auger recombination in semiconducting quantum dots

Microscopic calculation of the probability of Auger recombination of charge carriers localized in a semiconducting quantum dot (QD) is carried out. It is shown that two mechanism of Auger recombination (nonthreshold and quasi-threshold) operate in the QD. The nonthreshold Auger recombination mechanism is associated with scattering of a quasimomentum from a heterobarrier, while the quasi-threshold mechanism is connected with spatial confinement of the wave functions of charge carriers to the QD region; scattering of carriers occurs at the short-range Coulomb potential. Both mechanisms lead to a substantial enhancement of Auger recombination at the QD as compared to a homogeneous semiconductor. A detailed analysis of the dependence of Auger recombination coefficient on the temperature and QD parameters is carried out. It is shown that the nonthreshold Auger recombination process dominates at low temperatures, while the quasi-threshold mechanism prevails at high temperatures. The dependence of the Auger recombination coefficient on the QD radius experiences noticeable changes as compared to quantum wells and quantum filaments.

Zegrya, G. G., E-mail: zegrya@theory.ioffe.ru; Samosvat, D. M. [Russian Academy of Sciences, Ioffe Physicotechnical Institute (Russian Federation)

2007-06-15

479

Quantum Mechanics for Everyone: Can it be done with Technology?

NASA Astrophysics Data System (ADS)

The Visual Quantum Mechanics project has created a series of teaching/learning units to introduce quantum physics to a variety of audiences ranging from high school students who normally would not study these topics to undergraduate physics majors. Most recently we have been developing materials relating modern medical procedures and contemporary physics. In all of these materials interactive computer visualizations are coupled with hands-on experiences to create a series of activities which help students learn about some aspects of quantum mechanics. Our goal is to enable students to obtain a qualitative and, where appropriate, a quantitative understanding of contemporary ideas in physics. Included in the instructional materials are student-centered activities that address a variety of concepts in quantum physics and applications to devices such as the light emitting diode, the electron microscope, an inexpensive infrared detection card, and the Star Trek Transporter. Whenever possible the students begin the study of a new concept with an experiment using inexpensive equipment. They, then, build models of the physical phenomenon using interactive computer visualization and conclude by applying those models to new situations. For physics students these visualizations are usually followed by a mathematical approach. For others the visualizations provide a framework for understanding the concepts. Thus, Visual Quantum Mechanics allows a wide range of students to begin to understand the basic concepts, implications and interpretations of quantum physics. At present we are building on this foundation to create materials which show the connection between contemporary physics and modern medical diagnosis. Additional information is available at http://web.phys.ksu.edu/.

Zollman, Dean

2004-10-01

480

Quantum statistics as geometry: Conflict, Mechanism, Interpretation, and Implication

The conflict between the determinism of geometry in general relativity and the essential statistics of quantum mechanics blocks the development of a unified theory. Electromagnetic radiation is essential to both fields and supplies a common meeting ground. It is proposed that a suitable mechanism to resolve these differences can be based on the use of a time-symmetric treatment for the radiation. Advanced fields of the absorber can be interpreted to supply the random character of spontaneous emission. This allows the statistics of the Born rule to come from the spontaneous emission that occurs during a physical measurement. When the absorber is included, quantum mechanics is completely deterministic. It is suggested that the peculiar properties of kaons may be induced by the advanced effects of the neutrino field. Schr\\"odinger's cat loses its enigmatic personality and the identification of mental processes as an essential component of a measurement is no longer needed.

Galehouse, Daniel C

2015-01-01

481

NASA Astrophysics Data System (ADS)

We study Hankel transformation of the induced entangled state representation by quantum mechanical operator algebraic method, the derivatives of functions and their ascending and lowering operators—studied by quantum mechanical operator algebraic method of the derivatives of functions.

Song, Jun; Zhou, Jun; Fan, Hong-Yi

2013-10-01

482

Momentum entanglement in relativistic quantum mechanics

I present a new group-theoretical approach to the interaction mechanism of elementary particle physics. Within an irreducible unitary two-particle representation of the Poincare group, the commutation relations of the Poincare group require that the two-particle states be momentum entangled. As in gauge theories, momentum entanglement defines a correlation between two particles that can be described as an interaction provided by the exchange of virtual (gauge) quanta. The coupling constant of this interaction is uniquely determined by the structure of the irreducible two-particle state space. For two massive spin one-half particles, the coupling constant matches the empirical value of the electromagnetic coupling constant.

Smilga, Walter

2015-01-01