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Sample records for quantum mechanical-molecular mechanical

  1. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

    NASA Astrophysics Data System (ADS)

    Polyak, Iakov; Benighaus, Tobias; Boulanger, Eliot; Thiel, Walter

    2013-08-01

    The dual Hamiltonian free energy perturbation (DH-FEP) method is designed for accurate and efficient evaluation of the free energy profile of chemical reactions in quantum mechanical/molecular mechanical (QM/MM) calculations. In contrast to existing QM/MM FEP variants, the QM region is not kept frozen during sampling, but all degrees of freedom except for the reaction coordinate are sampled. In the DH-FEP scheme, the sampling is done by semiempirical QM/MM molecular dynamics (MD), while the perturbation energy differences are evaluated from high-level QM/MM single-point calculations at regular intervals, skipping a pre-defined number of MD sampling steps. After validating our method using an analytic model potential with an exactly known solution, we report a QM/MM DH-FEP study of the enzymatic reaction catalyzed by chorismate mutase. We suggest guidelines for QM/MM DH-FEP calculations and default values for the required computational parameters. In the case of chorismate mutase, we apply the DH-FEP approach in combination with a single one-dimensional reaction coordinate and with a two-dimensional collective coordinate (two individual distances), with superior results for the latter choice.

  2. A quantum mechanical/molecular mechanical approach to the investigation of particle-molecule interactions

    NASA Astrophysics Data System (ADS)

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

    2003-06-01

    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)].

  3. Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations.

    PubMed

    Schiffmann, Christoph; Sebastiani, Daniel

    2011-05-10

    We present an algorithmic extension of a numerical optimization scheme for analytic capping potentials for use in mixed quantum-classical (quantum mechanical/molecular mechanical, QM/MM) ab initio calculations. Our goal is to minimize bond-cleavage-induced perturbations in the electronic structure, measured by means of a suitable penalty functional. The optimization algorithm-a variant of the artificial bee colony (ABC) algorithm, which relies on swarm intelligence-couples deterministic (downhill gradient) and stochastic elements to avoid local minimum trapping. The ABC algorithm outperforms the conventional downhill gradient approach, if the penalty hypersurface exhibits wiggles that prevent a straight minimization pathway. We characterize the optimized capping potentials by computing NMR chemical shifts. This approach will increase the accuracy of QM/MM calculations of complex biomolecules. PMID:26610125

  4. A density-based adaptive quantum mechanical/molecular mechanical method.

    PubMed

    Waller, Mark P; Kumbhar, Sadhana; Yang, Jack

    2014-10-20

    We present a density-based adaptive quantum mechanical/molecular mechanical (DBA-QM/MM) method, whereby molecules can switch layers from the QM to the MM region and vice versa. The adaptive partitioning of the molecular system ensures that the layer assignment can change during the optimization procedure, that is, on the fly. The switch from a QM molecule to a MM molecule is determined if there is an absence of noncovalent interactions to any atom of the QM core region. The presence/absence of noncovalent interactions is determined by analysis of the reduced density gradient. Therefore, the location of the QM/MM boundary is based on physical arguments, and this neatly removes some empiricism inherent in previous adaptive QM/MM partitioning schemes. The DBA-QM/MM method is validated by using a water-in-water setup and an explicitly solvated L-alanyl-L-alanine dipeptide. PMID:24954803

  5. Ab Initio Quantum Mechanical/Molecular Mechanical Studies of Histone Modifying Enzymes

    NASA Astrophysics Data System (ADS)

    Zhang, Yingkai

    Histone proteins that form the nucleosome core are subject to a variety of post-translational transformations. These histone modifications make up the histone code which extends the information in the genetic code and is emerging as an essential mechanism to regulate gene expression. In spite of a current flurry of significant advances in experimental studies, there has been little theoretical understanding regarding how enzymes generate or remove these modifications. Very recently, we have made excellent progresses in investigating two such important histone-modifying enzyme families: zinc-dependent histone deacetylases (HDACs) and histone lysine methyltransferases (HKMTs). Our studies on a histonedeacetylase- like protein HDLP suggested a novel catalytic mechanism. The simulations on HKMT SET7/9 have characterized the histone lysine methylation reaction and elucidated the origin of enzyme catalysis. Our computational approaches centered on the pseudobond ab initio quantum mechanical/molecular mechanical (QM/MM) method, which allows for accurate modeling of the chemistry at the reaction active site while properly including the effects of the protein environment

  6. Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.

    PubMed

    Quesne, Matthew G; Borowski, Tomasz; de Visser, Sam P

    2016-02-01

    Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates into useful products, which enables biosystems to perform all their natural functions. As such, all biochemical processes in our body (we drink, we eat, we breath, we sleep, etc.) are governed by enzymes. One of the problems associated with research on biocatalysts is that they react so fast that details of their reaction mechanisms cannot be obtained with experimental work. In recent years, major advances in computational hardware and software have been made and now large (bio)chemical systems can be studied using accurate computational techniques. One such technique is the quantum mechanics/molecular mechanics (QM/MM) technique, which has gained major momentum in recent years. Unfortunately, it is not a black-box method that is easily applied, but requires careful set-up procedures. In this work we give an overview on the technical difficulties and caveats of QM/MM and discuss work-protocols developed in our groups for running successful QM/MM calculations. PMID:26696271

  7. Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II.

    PubMed

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

    2008-03-19

    This paper investigates the mechanism of water splitting in photosystem II (PSII) as described by chemically sensible models of the oxygen-evolving complex (OEC) in the S0-S4 states. The reaction is the paradigm for engineering direct solar fuel production systems since it is driven by solar light and the catalyst involves inexpensive and abundant metals (calcium and manganese). Molecular models of the OEC Mn3CaO4Mn catalytic cluster are constructed by explicitly considering the perturbational influence of the surrounding protein environment according to state-of-the-art quantum mechanics/molecular mechanics (QM/MM) hybrid methods, in conjunction with the X-ray diffraction (XRD) structure of PSII from the cyanobacterium Thermosynechococcus elongatus. The resulting models are validated through direct comparisons with high-resolution extended X-ray absorption fine structure spectroscopic data. Structures of the S3, S4, and S0 states include an additional mu-oxo bridge between Mn(3) and Mn(4), not present in XRD structures, found to be essential for the deprotonation of substrate water molecules. The structures of reaction intermediates suggest a detailed mechanism of dioxygen evolution based on changes in oxidization and protonation states and structural rearrangements of the oxomanganese cluster and surrounding water molecules. The catalytic reaction is consistent with substrate water molecules coordinated as terminal ligands to Mn(4) and calcium and requires the formation of an oxyl radical by deprotonation of the substrate water molecule ligated to Mn(4) and the accumulation of four oxidizing equivalents. The oxyl radical is susceptible to nucleophilic attack by a substrate water molecule initially coordinated to calcium and activated by two basic species, including CP43-R357 and the mu-oxo bridge between Mn(3) and Mn(4). The reaction is concerted with water ligand exchange, swapping the activated water by a water molecule in the second coordination shell of calcium. PMID:18290643

  8. Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations.

    PubMed

    Rosnik, Andreana M; Curutchet, Carles

    2015-12-01

    Over the past decade, both experimentalists and theorists have worked to develop methods to describe pigment-protein coupling in photosynthetic light-harvesting complexes in order to understand the molecular basis of quantum coherence effects observed in photosynthesis. Here we present an improved strategy based on the combination of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations and excited-state calculations to predict the spectral density of electronic-vibrational coupling. We study the water-soluble chlorophyll-binding protein (WSCP) reconstituted with Chl a or Chl b pigments as the system of interest and compare our work with data obtained by Pieper and co-workers from differential fluorescence line-narrowing spectra (Pieper et al. J. Phys. Chem. B 2011, 115 (14), 4042-4052). Our results demonstrate that the use of QM/MM MD simulations where the nuclear positions are still propagated at the classical level leads to a striking improvement of the predicted spectral densities in the middle- and high-frequency regions, where they nearly reach quantitative accuracy. This demonstrates that the so-called "geometry mismatch" problem related to the use of low-quality structures in QM calculations, not the quantum features of pigments high-frequency motions, causes the failure of previous studies relying on similar protocols. Thus, this work paves the way toward quantitative predictions of pigment-protein coupling and the comprehension of quantum coherence effects in photosynthesis. PMID:26610205

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

    PubMed

    Arafet, Kemel; Ferrer, Silvia; Moliner, Vicent

    2015-06-01

    Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing an effective therapy against the disease. In this paper, the mechanism of inhibition of cruzain by two different irreversible peptidyl halomethyl ketones (PHK) inhibitors has been studied by means of hybrid quantum mechanics/molecular mechanics-molecular dynamics (MD) simulations to obtain a complete representation of the possible free energy reaction paths. These have been traced on free energy surfaces in terms of the potential of mean force computed at AM1d/MM and DFT/MM levels of theory. An analysis of the possible reaction mechanisms of the inhibition process has been performed showing that the nucleophilic attack of an active site cysteine, Cys25, on a carbon atom of the inhibitor and the cleavage of the halogen-carbon bond take place in a single step. PClK appears to be much more favorable than PFK from a kinetic point of view. This result would be in agreement with experimental studies in other papain-like enzymes. A deeper analysis of the results suggests that the origin of the differences between PClK and PFK can be the different stabilizing interactions established between the inhibitors and the residues of the active site of the protein. Any attempt to explore the viability of the inhibition process through a stepwise mechanism involving the formation of a thiohemiketal intermediate and a three-membered sulfonium intermediate has been unsuccessful. Nevertheless, a mechanism through a protonated thiohemiketal, with participation of His159 as a proton donor, appears to be feasible despite showing higher free energy barriers. Our results suggest that PClK can be used as a starting point to develop a proper inhibitor of cruzain. PMID:25965914

  10. Mixed ab initio quantum mechanics/molecular mechanics methods using frozen orbitals with applications to peptides and proteins

    NASA Astrophysics Data System (ADS)

    Philipp, Dean Michael

    Methodology is discussed for mixed ab initio quantum mechanics/molecular mechanics modeling of systems where the quantum mechanics (QM) and molecular mechanics (MM) regions are within the same molecule. The ab initio QM calculations are at the restricted Hartree-Fock level using the pseudospectral method of the Jaguar program while the MM part is treated with the OPLS force fields implemented in the IMPACT program. The interface between the QM and MM regions, in particular, is elaborated upon, as it is dealt with by ``breaking'' bonds at the boundaries and using Boys-localized orbitals found from model molecules in place of the bonds. These orbitals are kept frozen during QM calculations. The mixed modeling presented here can be used for single point energy calculations and geometry optimizations. Results from tests of the method to find relative conformational energies and geometries of alanine tetrapeptides are presented along with comparisons to pure QM and pure MM calculations.

  11. Insights into the Thiamine Diphosphate Enzyme Activation Mechanism: Computational Model for Transketolase Using a Quantum Mechanical/Molecular Mechanical Method.

    PubMed

    Nauton, Lionel; Hélaine, Virgil; Théry, Vincent; Hecquet, Laurence

    2016-04-12

    We propose the first computational model for transketolase (TK), a thiamine diphosphate (ThDP)-dependent enzyme, using a quantum mechanical/molecular mechanical method on the basis of crystallographic TK structures from yeast and Escherichia coli, together with experimental kinetic data reported in the literature with wild-type and mutant TK. This model allowed us to define a new route for ThDP activation in the enzyme environment. We evidenced a strong interaction between ThDP and Glu418B of the TK active site, itself stabilized by Glu162A. The crucial point highlighted here is that deprotonation of ThDP C2 is not performed by ThDP N4' as reported in the literature, but by His481B, involving a HOH688A molecule bridge. Thus, ThDP N4' is converted from an amino form to an iminium form, ensuring the stabilization of the C2 carbanion or carbene. Finally, ThDP activation proceeds via an intermolecular process and not by an intramolecular one as reported in the literature. More generally, this proposed ThDP activation mechanism can be applied to some other ThDP-dependent enzymes and used to define the entire TK mechanism with donor and acceptor substrates more accurately. PMID:26998737

  12. Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study.

    PubMed

    Qi, Yue; Lu, Jiarui; Lai, Wenzhen

    2016-05-26

    To elucidate the reaction mechanism of the ring cleavage of homogentisate by homogentisate dioxygenase, quantum mechanical/molecular mechanical (QM/MM) calculations were carried out by using two systems in different protonation states of the substrate C2 hydroxyl group. When the substrate C2 hydroxyl group is ionized (the ionized pathway), the superoxo attack on the substrate is the rate-limiting step in the catalytic cycle, with a barrier of 15.9 kcal/mol. Glu396 was found to play an important role in stabilizing the bridge species and its O-O cleavage product by donating a proton via a hydrogen-bonded water molecule. When the substrate C2 hydroxyl group is not ionized (the nonionized pathway), the O-O bond cleavage of the bridge species is the rate-limiting step, with a barrier of 15.3 kcal/mol. The QM/MM-optimized geometries for the dioxygen and alkylperoxo complexes using the nonionized model (for the C2 hydroxyl group) are in agreement with the experimental crystal structures, suggesting that the C2 hydroxyl group is more likely to be nonionized. PMID:27119315

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

    PubMed Central

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

    2014-01-01

    In recent years, the design of artificial metalloenzymes obtained by the insertion of homogeneous catalysts into biological macromolecules has become a major field of research. These hybrids, and the corresponding X-ray structures of several of them, are offering opportunities to better understand the synergy between organometallic and biological subsystems. In this work, we investigate the resting state and activation process of a hybrid inspired by an oxidative haemoenzyme but presenting an unexpected reactivity and structural features. An extensive series of quantum mechanics/molecular mechanics calculations show that the resting state and the activation processes of the novel enzyme differ from naturally occurring haemoenzymes in terms of the electronic state of the metal, participation of the first coordination sphere of the metal and the dynamic process. This study presents novel insights into the sensitivity of the association between organometallic and biological partners and illustrates the molecular challenge that represents the design of efficient enzymes based on this strategy. PMID:24829279

  14. Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

    SciTech Connect

    Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Li, Hui

    2014-05-07

    A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-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.

  15. Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

    PubMed

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

    2015-03-01

    In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy. PMID:25321186

  16. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

    PubMed

    Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

    2016-03-01

    Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations. PMID:26898993

  17. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

    PubMed

    König, Gerhard; Mei, Ye; Pickard, Frank C; Simmonett, Andrew C; Miller, Benjamin T; Herbert, John M; Woodcock, H Lee; Brooks, Bernard R; Shao, Yihan

    2016-01-12

    A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for 12 small molecules. First, free energy simulations are performed with a classical molecular mechanics force field using fixed-geometry solute molecules and explicit TIP3P solvent, and then the non-Boltzmann-Bennett method is employed to compute the QM/MM correction (QM/MM-NBB) to the molecular mechanical hydration free energies. For the SAMPL4 set, MESS-E-QM/MM-NBB corrections to the hydration free energy can be obtained 2 or 3 orders of magnitude faster than fully converged QM/MM-NBB corrections, and, on average, the hydration free energies predicted with MESS-E-QM/MM-NBB fall within 0.10-0.20 kcal/mol of full-converged QM/MM-NBB results. Out of five density functionals (BLYP, B3LYP, PBE0, M06-2X, and ωB97X-D), the BLYP functional is found to be most compatible with the TIP3P solvent model and yields the most accurate hydration free energies against experimental values for solute molecules included in this study. PMID:26613419

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

    NASA Astrophysics Data System (ADS)

    Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

    2015-06-01

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

  19. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    NASA Astrophysics Data System (ADS)

    Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Yang, Weitao

    2009-04-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids "on-the-fly" QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  20. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    SciTech Connect

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-04-28

    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.

  1. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

    NASA Astrophysics Data System (ADS)

    Dieterich, Johannes M.; Werner, Hans-Joachim; Mata, Ricardo A.; Metz, Sebastian; Thiel, Walter

    2010-01-01

    Energy and free energy barriers for acetaldehyde conversion in aldehyde oxidoreductase are determined for three reaction pathways using quantum mechanical/molecular mechanical (QM/MM) calculations on the solvated enzyme. Ab initio single-point QM/MM energies are obtained at the stationary points optimized at the DFT(B3LYP)/MM level. These ab initio calculations employ local correlation treatments [LMP2 and LCCSD(T0)] in combination with augmented triple- and quadruple-zeta basis sets, and the final coupled cluster results include MP2-based corrections for basis set incompleteness and for the domain approximation. Free energy perturbation (FEP) theory is used to generate free energy profiles at the DFT(B3LYP)/MM level for the most important reaction steps by sampling along the corresponding reaction paths using molecular dynamics. The ab initio and FEP QM/MM results are combined to derive improved estimates of the free energy barriers, which differ from the corresponding DFT(B3LYP)/MM energy barriers by about 3 kcal mol-1. The present results confirm the qualitative mechanistic conclusions from a previous DFT(B3LYP)/MM study. Most favorable is a three-step Lewis base catalyzed mechanism with an initial proton transfer from the cofactor to the Glu869 residue, a subsequent nucleophilic attack that yields a tetrahedral intermediate (IM2), and a final rate-limiting hydride transfer. The competing metal center activated pathway has the same final step but needs to overcome a higher barrier in the initial step on the route to IM2. The concerted mechanism has the highest free energy barrier and can be ruled out. While confirming the qualitative mechanistic scenario proposed previously on the basis of DFT(B3LYP)/MM energy profiles, the present ab initio and FEP QM/MM calculations provide corrections to the barriers that are important when aiming at high accuracy.

  2. Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations

    NASA Astrophysics Data System (ADS)

    Jung, Jaewoon; Re, Suyong; Sugita, Yuji; Ten-no, Seiichiro

    2013-01-01

    The nudged elastic band (NEB) and string methods are widely used to obtain the reaction path of chemical reactions and phase transitions. In these methods, however, it is difficult to define an accurate Lagrangian to generate the conservative forces. On the other hand, the constrained optimization with locally updated planes (CO-LUP) scheme defines target function properly and suitable for micro-iteration optimizations in quantum mechanical/molecular mechanical (QM/MM) systems, which uses the efficient second order QM optimization. However, the method does have problems of inaccurate estimation of reactions and inappropriate accumulation of images around the energy minimum. We introduce three modifications into the CO-LUP scheme to overcome these problems: (1) An improved tangent estimation of the reaction path, which is used in the NEB method, (2) redistribution of images using an energy-weighted interpolation before updating local tangents, and (3) reduction of the number of constraints, in particular translation/rotation constraints, for improved convergence. First, we test the method on the isomerization of alanine dipeptide without QM/MM calculation, showing that the method is comparable to the string method both in accuracy and efficiency. Next, we apply the method for defining the reaction paths of the rearrangement reaction catalyzed by chorismate mutase (CM) and of the phosphoryl transfer reaction catalyzed by cAMP-dependent protein kinase (PKA) using generalized hybrid orbital QM/MM calculations. The reaction energy barrier of CM is in high agreement with the experimental value. The path of PKA reveals that the enzyme reaction is associative and there is a late transfer of the substrate proton to Asp 166, which is in agreement with the recently published result using the NEB method.

  3. Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

    SciTech Connect

    Caratzoulas, Stavros; Courtney, Timothy; Vlachos, Dionisios G.

    2011-01-01

    We use the conversion of protonated glycerol to acrolein for a case study of the mechanism of acid-catalyzed dehydration of polyols in aqueous environments. We employ hybrid Quamtum Mechanics/Molecular Mechanics Molecular Dynamics (QM/MM MD) simulations with biased sampling and perform free energy calculations for the elementary steps of the reaction. We investigate the effects of solvent dynamics and in particular the role of quantum mechanical water in the dehydration mechanism. We present results supporting a mechanism that proceeds via water-mediated proton transfers and thus through an enol intermediate. We find that the first dehydration may take place by two, low-energy pathways requiring, respectively, 20.9 and 18.8 kcal/mol of activation free energy. The second dehydration requires 19.9 kcal/mol of activation free energy while for the overall reaction we compute a free energy change of -8 kcal/mol.

  4. How Iron-Containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description Via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations.

    SciTech Connect

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

    2003-03-01

    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.

  5. Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions

    NASA Astrophysics Data System (ADS)

    Titmuss, Stephen J.; Cummins, Peter L.; Bliznyuk, Andrey A.; Rendell, Alistair P.; Gready, Jill E.

    2000-03-01

    Two theoretical methodologies - a combined quantum mechanical and molecular mechanical (QM/MM) model and a linear-scaling semiempirical SCF method (MOZYME) - were used to calculate energy profiles for an enzyme reaction path, that for hydride-ion transfer between 8-methylpterin and nicotinamide adenine dinucleotide phosphate (NADPH) in dihydrofolate reductase (DHFR). Profiles from the QM/MM model, which divides the system into QM and MM regions, were compared with those from MOZYME, which treats the entire ligand-protein complex quantum mechanically. If the coordinates of the MM region vary little, it is possible to define a QM/MM model for the DHFR reaction that gives energetics close to those from MOZYME. However, the QM/MM and MOZYME energies diverge when the MM geometry changes, largely due to the MM electrostatic energy. `Switching off' polarisation of the QM region by the MM region produced larger changes especially in the transition-state region. The results suggest caution should be used when generating reaction paths for QM/MM methods.

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

    PubMed

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

    2014-09-01

    A computational study was performed on the experimentally elusive cyclisation step in the cofactor pyridoxal 5'-phosphate (PLP)-dependent D-ornithine 4,5-aminomutase (OAM)-catalysed reaction. Calculations using both model systems and a combined quantum mechanics/molecular mechanics approach suggest that regulation of the cyclic radical intermediate is achieved through the synergy of the intrinsic catalytic power of cofactor PLP and the active site of the enzyme. The captodative effect of PLP is balanced by an enzyme active site that controls the deprotonation of both the pyridine nitrogen atom (N1) and the Schiff-base nitrogen atom (N2). Furthermore, electrostatic interactions between the terminal carboxylate and amino groups of the substrate and Arg297 and Glu81 impose substantial "strain" energy on the orientation of the cyclic intermediate to control its trajectory. In addition the "strain" energy, which appears to be sensitive to both the number of carbon atoms in the substrate/analogue and the position of the radical intermediates, may play a key role in controlling the transition of the enzyme from the closed to the open state. Our results provide new insights into several aspects of the radical mechanism in aminomutase catalysis and broaden our understanding of cofactor PLP-dependent reactions. PMID:25048616

  7. Probing the Catalytic Mechanism Involved in the Isocitrate Lyase Superfamily: Hybrid Quantum Mechanical/Molecular Mechanical Calculations on 2,3-Dimethylmalate Lyase.

    PubMed

    Jongkon, Nathjanan; Chotpatiwetchkul, Warot; Gleeson, M Paul

    2015-09-01

    The isocitrate lyase (ICL) superfamily catalyzes the cleavage of the C(2)-C(3) bond of various α-hydroxy acid substrates. Members of the family are found in bacteria, fungi, and plants and include ICL itself, oxaloacetate hydrolase (OAH), 2-methylisocitrate lyase (MICL), and (2R,3S)-dimethylmalate lyase (DMML) among others. ICL and related targets have been the focus of recent studies to treat bacterial and fungal infections, including tuberculosis. The catalytic process by which this family achieves C(2)-C(3) bond breaking is still not clear. Extensive structural studies have been performed on this family, leading to a number of plausible proposals for the catalytic mechanism. In this paper, we have applied quantum mechanical/molecular mechanical (QM/MM) methods to the most recently reported family member, DMML, to assess whether any of the mechanistic proposals offers a clear energetic advantage over the others. Our results suggest that Arg161 is the general base in the reaction and Cys124 is the general acid, giving rise to a rate-determining barrier of approximately 10 kcal/mol. PMID:26224328

  8. Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.

    PubMed

    Nanda, Kaushik D; Beran, Gregory J O

    2012-11-01

    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 Å. 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. PMID:23145716

  9. Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

    NASA Astrophysics Data System (ADS)

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

    2012-11-01

    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 Å. 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.

  10. Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: quantum mechanical/molecular mechanical free energy simulations.

    PubMed

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

    2015-01-21

    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

  11. Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations

    PubMed Central

    2015-01-01

    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 Mg2+ 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

  12. A molecular dynamics and quantum mechanics/molecular mechanics study of the catalytic reductase mechanism of methionine sulfoxide reductase A: formation and reduction of a sulfenic acid.

    PubMed

    Dokainish, Hisham M; Gauld, James W

    2013-03-12

    The catalytic mechanism of MsrA in Mycobacterium tuberculosis, in which S-methionine sulfoxide (Met-O) is reduced to methionine (Met), has been investigated using docking, molecular dynamics (MD) simulations, and ONIOM (quantum mechanics/molecular mechanics) methods. In addition, the roles of specific active site residues, including an aspartyl (Asp87) near the recycling cysteine, tyrosyls (Tyr44 and Tyr92), and glutamyl (Glu52), have been examined, as well as the general effects of the protein and active site on the nature and properties of mechanistic intermediates. The mechanism is initiated by the transfer of a proton from the catalytic cysteine's thiol (Cys13SH) via a bridging water to the R group carboxylate of Glu52. The now anionic sulfur of Cys13 nucleophilically attacks the substrate's sulfur with concomitant transfer of a proton from Glu52 to the sulfoxide oxygen, generating a sulfurane. The active site enhances the proton affinity of the sulfurane oxygen, which can readily accept a proton from the phenolic hydroxyls of Tyr44 or Tyr92 to give a sulfonium cation. Subsequently, Asp87 and the recycling cysteine (Cys154) can facilitate nucleophilic attack of a solvent water at the Cys13S center of the sulfonium to give a sulfenic acid (Cys13SOH) and Met. For the subsequent reduction of Cys13SOH with intramolecular disulfide bond formation, Asp87 can help facilitate nucleophilic attack of Cys154S at the sulfur of Cys13SOH by deprotonating its thiol. This reduction is found likely to occur readily upon suitable positioning of the active site hydrogen bond network and the sulfur centers of both Cys13 and Cys154. The calculated rate-limiting barrier is in good agreement with experiment. PMID:23418817

  13. DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

    PubMed Central

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

    2014-01-01

    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 σ-and π-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained. PMID:24339041

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

    PubMed Central

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

    2012-01-01

    Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934

  15. A quantum mechanics-molecular mechanics study of dissociative electron transfer: The methylchloride radical anion in aqueous solution

    NASA Astrophysics Data System (ADS)

    Soriano, Alejandro; Silla, Estanislao; Tuñón, Iñaki

    2002-04-01

    The dissociative electron transfer reaction CH3Cl+e-→CH3•+Cl- in aqueous solution is studied by using a QM/MM method. In this work the quantum subsystem (a methylchloride molecule plus an electron) is described using density functional theory while the solvent (300 water molecules) is described using the TIP3P classical potential. By means of molecular dynamics simulations and the thermodynamic integration technique we obtained the potential of mean force (PMF) for the carbon-chlorine bond dissociation of the neutral and radical anion species. Combining these two free energy curves we found a quadratic dependence of the activation free energy on the reaction free energy in agreement with Marcus' relationship, originally developed for electron transfer processes not involving bond breaking. We also investigated dynamical aspects by means of 60 dissociative trajectories started with the addition of an extra electron to different configurations of a methylchloride molecule in solution. The PMF shows the existence of a very flat region, in which the system is trapped during some finite time if the quantum subsystem quickly losses its excess kinetic energy transferring it to the solvent molecules. One of the most important factors determining the effectiveness of this energy transfer seems to be the existence of close contacts (hydrogen bonds) between the solute and the solvent.

  16. The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M.

    2015-04-01

    The quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation method was employed to study the hydration properties of gadolinium(III) and terbium(III). Slight differences of the solvation shells' structural and dynamical properties were discovered. While the Lnsbnd O radial distribution functions are in excellent agreement with recent experiments, average coordination numbers of 8.5 (Gd) and 8.4 (Tb) were found. Vivid ligand exchange dynamics along with rapid intrashell rearrangements were observed, underlined by mean residence times in the picosecond range, which is characteristic for trivalent lanthanoides according to quantum mechanical simulations. Vibrational analysis yielded ion-water force constants below 100 N m-1.

  17. Investigation of the CH{sub 3}Cl + CN{sup −} reaction in water: Multilevel quantum mechanics/molecular mechanics study

    SciTech Connect

    Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

    2015-06-28

    The CH{sub 3}Cl + CN{sup −} reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack S{sub N}2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.

  18. A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations.

    PubMed

    Raich, Lluís; Borodkin, Vladimir; Fang, Wenxia; Castro-López, Jorge; van Aalten, Daan M F; Hurtado-Guerrero, Ramón; Rovira, Carme

    2016-03-16

    The conversion of glycoside hydrolases (GHs) into transglycosylases (TGs), i.e., from enzymes that hydrolyze carbohydrates to enzymes that synthesize them, represents a promising solution for the large-scale synthesis of complex carbohydrates for biotechnological purposes. However, the lack of knowledge about the molecular details of transglycosylation hampers the rational design of TGs. Here we present the first crystallographic structure of a natural glycosyl-enzyme intermediate (GEI) of Saccharomyces cerevisiae Gas2 in complex with an acceptor substrate and demonstrate, by means of quantum mechanics/molecular mechanics metadynamics simulations, that it is tuned for transglycosylation (ΔG(⧧) = 12 kcal/mol). The 2-OH···nucleophile interaction is found to be essential for catalysis: its removal raises the free energy barrier significantly (11 and 16 kcal/mol for glycosylation and transglycosylation, respectively) and alters the conformational itinerary of the substrate (from (4)C1 → [(4)E](⧧) → (1,4)B/(4)E to (4)C1 → [(4)H3](⧧) → (4)C1). Our results suggest that changes in the interactions involving the 2-position could have an impact on the transglycosylation activity of several GHs. PMID:26859322

  19. Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation

    NASA Astrophysics Data System (ADS)

    Matubayasi, Nobuyuki; Takahashi, Hideaki

    2012-01-01

    The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy.

  20. Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

    NASA Astrophysics Data System (ADS)

    Takahashi, Hideaki; Ohno, Hajime; Yamauchi, Toshihiko; Kishi, Ryohei; Furukawa, Shin-ichi; Nakano, Masayoshi; Matubayasi, Nobuyuki

    2008-02-01

    In the present work, we have performed quantum chemical calculations to determine preferable species among the ionic complexes that are present in ambient water due to the autodissociation of water molecule. First, we have formulated the relative population of the hydrated complexes with respect to the bare ion (H3O+ or OH -) in terms of the solvation free energies of the relevant molecules. The solvation free energies for various ionic species (H3O+, H5O2+, H7O3+, H9O4+ or OH -, H3O2-, H5O3-, H7O4-, H9O5-), categorized as proton or hydroxide ion in solution, have been computed by employing the QM/MM-ER method recently developed by combining the quantum mechanical/molecular mechanical (QM/MM) approach with the theory of energy representation (ER). Then, the computed solvation free energies have been used to evaluate the ratio of the populations of the ionic complexes to that of the bare ion (H3O+ or OH -). Our results suggest that the Zundel form, i.e., H5O2+, is the most preferable in the solution among the cationic species listed above though the Eigen form (H9O4+) is very close to the Zundel complex in the free energy, while the anionic fragment from water molecules mostly takes the form of OH -. It has also been found that the loss of the translational entropy of water molecules associated with the formation of the complex plays a role in determining the preferable size of the cluster.

  1. Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation.

    PubMed

    Takahashi, Hideaki; Ohno, Hajime; Yamauchi, Toshihiko; Kishi, Ryohei; Furukawa, Shin-Ichi; Nakano, Masayoshi; Matubayasi, Nobuyuki

    2008-02-14

    In the present work, we have performed quantum chemical calculations to determine preferable species among the ionic complexes that are present in ambient water due to the autodissociation of water molecule. First, we have formulated the relative population of the hydrated complexes with respect to the bare ion (H(3)O(+) or OH(-)) in terms of the solvation free energies of the relevant molecules. The solvation free energies for various ionic species (H(3)O(+), H(5)O(2) (+), H(7)O(3) (+), H(9)O(4) (+) or OH(-), H(3)O(2) (-), H(5)O(3) (-), H(7)O(4) (-), H(9)O(5) (-)), categorized as proton or hydroxide ion in solution, have been computed by employing the QM/MM-ER method recently developed by combining the quantum mechanical/molecular mechanical (QM/MM) approach with the theory of energy representation (ER). Then, the computed solvation free energies have been used to evaluate the ratio of the populations of the ionic complexes to that of the bare ion (H(3)O(+) or OH(-)). Our results suggest that the Zundel form, i.e., H(5)O(2) (+), is the most preferable in the solution among the cationic species listed above though the Eigen form (H(9)O(4) (+)) is very close to the Zundel complex in the free energy, while the anionic fragment from water molecules mostly takes the form of OH(-). It has also been found that the loss of the translational entropy of water molecules associated with the formation of the complex plays a role in determining the preferable size of the cluster. PMID:18282056

  2. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

    PubMed

    Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

    2013-02-19

    Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of the atom: for an sp(3) carbon atom, we consider the two core 1s electrons and treat that carbon as an atom with three electrons. This results in an LSCF+3 model. Similarly, a nitrogen atom with a lone pair of electrons available for conjugation is treated as an atom with five electrons (LSCF+5). This approach is particularly well suited to splitting peptide bonds and other bonds that include carbon or nitrogen atoms. To embed the induced polarization within the calculation, researchers must use a polarizable force field. However, because the parameters of the usual force fields include an average of the induction effects, researchers typically can obtain satisfactory results without explicitly introducing the polarization. When considering electronic transitions, researchers must take into account the changes in the electronic polarization. One approach is to simulate the electronic cloud of the surroundings by a continuum whose dielectric constant is equal to the square of the refractive index. This Electronic Response of the Surroundings (ERS) methodology allows researchers to model the changes in induced polarization easily. We illustrate this approach by modeling the electronic absorption of tryptophan in human serum albumin (HSA). PMID:23249409

  3. Quantum mechanical/molecular mechanical structure, enantioselectivity, and spectroscopy of hydroxyretinals and insights into the evolution of color vision in small white butterflies.

    PubMed

    Sekharan, Sivakumar; Yokoyama, Shozo; Morokuma, Keiji

    2011-12-29

    Since Vogt's discovery of A(3)-retinal or 3-hydroxyretinal in insects in 1983 and Matsui's discovery of A(4)-retinal or 4-hydroxyretinal in firefly squid in 1988, hydroxyretinal-protein interactions mediating vision have remained largely unexplored. In the present study, A(3)- and A(4)-retinals are theoretically incorporated into squid and bovine visual pigments by use of the hybrid quantum mechanics/molecular mechanics [SORCI+Q//B3LYP/6-31G(d):Amber96] method, and insights into structure, enantioselectivity, and spectroscopy are gathered and presented for the first time. Contrary to general perception, our findings rule out the formation of a hydrogen bond between the hydroxyl-bearing β-ionone ring portion of retinal and opsin. Compared to A(1)-pigments, A(3)- and A(4)-pigments exhibit slightly blue-shifted absorption maxima due to increase in bond-length alternation of the hydroxyretinal. We suggest that (i) the binding site of firefly squid (Watasenia scintillans) opsin is very similar to that of the Japanese common squid (Todarodes pacificus) opsin; (ii) the molecular mechanism of spectral tuning in small white butterflies involve sites S116 and T185 and breaking of a hydrogen bond between sites E180 and T185; and finally (iii) A(3)-retinal may have occurred during the conversion of A(1)- to A(2)-retinal and insects may have acquired them, in order to absorb light in the blue-green wavelength region and to speed up the G-protein signaling cascade. PMID:22087641

  4. Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations.

    PubMed

    Pitari, Fabio; Bovi, Daniele; Narzi, Daniele; Guidoni, Leonardo

    2015-09-29

    The Mn4CaO5 cluster in the oxygen-evolving complex is the catalytic core of the Photosystem II (PSII) enzyme, responsible for the water splitting reaction in oxygenic photosynthesis. The role of the redox-inactive ion in the cluster has not yet been fully clarified, although several experimental data are available on Ca2+-depleted and Ca2+-substituted PSII complexes, indicating Sr2+-substituted PSII as the only modification that preserves oxygen evolution. In this work, we investigated the structural and electronic properties of the PSII catalytic core with Ca2+ replaced with Sr2+ and Cd2+ in the S2 state of the Kok−Joliot cycle by means of density functional theory and ab initio molecular dynamics based on a quantum mechanics/ molecular mechanics approach. Our calculations do not reveal significant differences between the substituted and wild-type systems in terms of geometries, thermodynamics, and kinetics of two previously identified intermediate states along the S2 to S3 transition, namely, the open cubane S2 A and closed cubane S2 B conformers. Conversely, our calculations show different pKa values for the water molecule bound to the three investigated heterocations. Specifically, for Cd-substituted PSII, the pKa value is 5.3 units smaller than the respective value in wild type Ca-PSII. On the basis of our results, we conclude that, assuming all the cations sharing the same binding site, the induced difference in the acidity of the binding pocket might influence the hydrogen bonding network and the redox levels to prevent the further evolution of the cycle toward the S3 state. PMID:26346422

  5. Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways.

    PubMed

    Wang, Binju; Li, Chunsen; Dubey, Kshatresh Dutta; Shaik, Sason

    2015-06-17

    Quantum mechanical/molecular mechanical calculations address the longstanding-question of a "second oxidant" in P450 enzymes wherein the proton-shuttle, which leads to formation of the "primary-oxidant" Compound I (Cpd I), was severed by mutating the crucial residue (in P450cam: Threonine-252-to-Alanine, hence T252A). Investigating the oxidant candidates Cpd I, ferric hydroperoxide, and ferric hydrogen peroxide (Fe(III)(O2H2)), and their reactions, generates reactivity networks which enable us to rule out a "second oxidant" and at the same time identify an additional coupling pathway that is responsible for the epoxidation of 5-methylenylcamphor by the T252A mutant. In this "second-coupling pathway", the reaction starts with the Fe(III)(O2H2) intermediate, which transforms to Cpd I via a O-O homolysis/H-abstraction mechanism. The persistence of Fe(III)(O2H2) and its oxidative reactivity are shown to be determined by interplay of substrate and protein. The substrate 5-methylenylcamphor prevents H2O2 release, while the protein controls the Fe(III)(O2H2) conversion to Cpd I by nailing-through hydrogen-bonding interactions-the conformation of the HO(•) radical produced during O-O homolysis. This conformation prevents HO(•) attack on the porphyrin's meso position, as in heme oxygenase, and prefers H-abstraction from Fe(IV)OH thereby generating H2O + Cpd I. Cpd I then performs substrate oxidations. Camphor cannot prevent H2O2 release and hence the T252A mutant does not oxidize camphor. This "second pathway" transpires also during H2O2 shunting of the cycle of wild-type P450cam, where the additional hydrogen-bonding with Thr252 prevents H2O2 release, and contributes to a successful Cpd I formation. The present results lead to a revised catalytic cycle of Cytochrome P450cam. PMID:26011529

  6. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.

    PubMed

    Koch, Denise M; Peslherbe, Gilles H

    2008-01-17

    Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic structure, and a polarizable optimized potential for cluster simulations model is used to describe solute-solvent and solvent-solvent interactions. In contrast to previous work with a nonpolarizable MM model [Koch et al., J. Phys. Chem. A, 2006, 110, 1438], this approach predicts that the NaI ionic ground- to covalent first-excited-state Franck-Condon energy gaps reach a plateau by cluster size 16, in relatively good agreement with experiment and electronic structure calculations; this allows us to safely extend our previous simulations to larger cluster sizes, i.e., n > 4. The simulations suggest that the disappearance of the two-photon ionization probe signals observed in femtosecond pump-probe experiments of NaI(H2O)n, n >/= 4, is due to the shift of the NaI curve-crossing region toward larger NaI internuclear separations because of solvent stabilization of the NaI ionic state. Further, the latter causes the adiabatic ground and excited states to acquire pure ionic and covalent character, respectively, by cluster 8, resulting in NaI ionic ground-state recombination or dissociation. To make a connection with electron transfer in solution, free energy curves have been generated as a function of a solvent coordinate similar to that of solution theory. Inspection of the free energy curves together with the results of excited-state simulations reveal that the electron-transfer process in clusters is not governed by the collective motion of the solvent molecules, as in solution, but that it rather proceeds along the NaI internuclear separation coordinate, as in the gas phase. In fact, solvation in small clusters mainly influences the nonadiabatic dynamics by modulating the NaI internuclear separation at which the ionic and covalent curve-crossing region occurs. Furthermore, the simulations show that electron transfer does not occur in the inverted regime, as predicted by the free energy curves, because of the extreme nonequilibrium nature of the NaI(H2O)n photodissociation process, and the rate of electron transfer increases with cluster size and increasing solvation. Overall, this work demonstrates the importance of including polarization in realistic excited-state simulations of NaI(H2O)n relaxation. PMID:18183959

  7. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

    NASA Astrophysics Data System (ADS)

    Ishida, Toyokazu

    2008-09-01

    In this study, we investigated the electronic character of protein environment in enzymatic processes by performing all-electron QM calculations based on the fragment molecular orbital (FMO) method. By introducing a new computational strategy combining all-electron QM analysis with ab initio QM/MM modeling, we investigated the details of molecular interaction energy between a reactive substrate and amino acid residues at a catalytic site. For a practical application, we selected the chorismate mutase catalyzed reaction as an example. Because the computational time required to perform all-electron QM reaction path searches was very large, we employed the ab initio QM/MM modeling technique to construct reliable reaction profiles and performed all-electron FMO calculations for the selected geometries. The main focus of the paper is to analyze the details of electrostatic stabilization, which is considered to be the major feature of enzymatic catalyses, and to clarify how the electronic structure of proteins is polarized in response to the change in electron distribution of the substrate. By performing interaction energy decomposition analysis from a quantum chemical viewpoint, we clarified the relationship between the location of amino acid residues on the protein domain and the degree of electronic polarization of each residue. In particular, in the enzymatic transition state, Arg7, Glu78, and Arg90 are highly polarized in response to the delocalized electronic character of the substrate, and as a result, a large amount of electrostatic stabilization energy is stored in the molecular interaction between the enzyme and the substrate and supplied for transition state stabilization.

  8. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    PubMed

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer. PMID:26930454

  9. Response to ``Comment on `Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation''' [J. Chem. Phys. 138, 217101 (2013)

    NASA Astrophysics Data System (ADS)

    Ma, Haibo; Ma, Yingjin

    2013-06-01

    In this response to Schwabe's recent comment [J. Chem. Phys. 138, 217101 (2013), 10.1063/1.4807839], we discuss the validity of Schwabe's interpretation of why a large quantum mechanics (QM) region is needed to converge the quantum mechanics/molecular mechanics (QM/MM) results for aqueous benzene, which he ascribed to our insufficient electrostatic potential or neglect of polarization effect. It is shown that improving the electrostatic potential with ground-state polarizable effective fragment potential and fragment molecular orbital methods instead of simple point charge embedding still deviates much from the experimental determinations for aqueous benzene, and solvent polarization in response to the solute excitation for such a system is also very small. We then resuggest enlarging the QM region size or incorporating new exchange repulsion potentials in QM/MM calculations to account for exchange interaction between a solute and its nearby solvents for the highly accurate electronic spectral shift calculations of non-polar solutes dissolved in water.

  10. Simple and exact approach to the electronic polarization effect on the solvation free energy: Formulation for quantum-mechanical/ molecular-mechanical system and its applications to aqueous solutions

    NASA Astrophysics Data System (ADS)

    Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki

    2012-06-01

    We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.

  11. Role of a Water Network around the Mn4CaO5 Cluster in Photosynthetic Water Oxidation: A Fourier Transform Infrared Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculation Study.

    PubMed

    Nakamura, Shin; Ota, Kai; Shibuya, Yuichi; Noguchi, Takumi

    2016-01-26

    Photosynthetic water oxidation takes place at the Mn4CaO5 cluster in photosystem II. Around the Mn4CaO5 cluster, a hydrogen bond network is formed by several water molecules, including four water ligands. To clarify the role of this water network in the mechanism of water oxidation, we investigated the effects of the removal of Ca(2+) and substitution with metal ions on the vibrations of water molecules coupled to the Mn4CaO5 cluster by means of Fourier transform infrared (FTIR) difference spectroscopy and quantum mechanics/molecular mechanics (QM/MM) calculations. The OH stretching vibrations of nine water molecules forming a network between D1-D61 and YZ were calculated using the QM/MM method. On the the calculated normal modes, a broad positive feature at 3200-2500 cm(-1) in an S2-minus-S1 FTIR spectrum was attributed to the vibrations of strongly hydrogen-bonded OH bonds of water involving the vibrations of water ligands to a Mn ion and the in-phase coupled vibration of a water network connected to YZ, while bands in the 3700-3500 cm(-1) region were assigned to the coupled vibrations of weakly hydrogen-bonded OH bonds of water. All the water bands were lost upon Ca(2+) depletion and Ba(2+) substitution, which inhibit the S2 → S3 transition, indicating that a solid water network was broken by these treatments. By contrast, Sr(2+) substitution slightly altered the water bands around 3600 cm(-1), reflecting minor modification in water interactions, consistent with the retention of water oxidation activity with a decreased efficiency. These results suggest that the water network around the Mn4CaO5 cluster plays an essential role in the water oxidation mechanism particularly in a concerted process of proton transfer and water insertion during the S2 → S3 transition. PMID:26716470

  12. X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs.

    PubMed

    Lian, Peng; Guo, Hao-Bo; Riccardi, Demian; Dong, Aiping; Parks, Jerry M; Xu, Qin; Pai, Emil F; Miller, Susan M; Wei, Dong-Qing; Smith, Jeremy C; Guo, Hong

    2014-11-25

    Mercuric reductase, MerA, is a key enzyme in bacterial mercury resistance. This homodimeric enzyme captures and reduces toxic Hg2+ to Hg0, which is relatively unreactive and can exit the cell passively. Prior to reduction, the Hg2+ is transferred from a pair of cysteines (C558' and C559' using Tn501 numbering) at the C-terminus of one monomer to another pair of cysteines (C136 and C141) in the catalytic site of the other monomer. Here, we present the X-ray structure of the C-terminal Hg2+ complex of the C136A/C141A double mutant of the Tn501 MerA catalytic core and explore the molecular mechanism of this Hg transfer with quantum mechanical/molecular mechanical (QM/MM) calculations. The transfer is found to be nearly thermoneutral and to pass through a stable tricoordinated intermediate that is marginally less stable than the two end states. For the overall process, Hg2+ is always paired with at least two thiolates and thus is present at both the C-terminal and catalytic binding sites as a neutral complex. Prior to Hg2+ transfer, C141 is negatively charged. As Hg2+ is transferred into the catalytic site, a proton is transferred from C136 to C559' while C558' becomes negatively charged, resulting in the net transfer of a negative charge over a distance of ∼7.5 Å. Thus, the transport of this soft divalent cation is made energetically feasible by pairing a competition between multiple Cys thiols and/or thiolates for Hg2+ with a competition between the Hg2+ and protons for the thiolates. PMID:25343681

  13. A multilayered-representation, quantum mechanical/molecular mechanics study of the CH(3)Cl + F(-) reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force.

    PubMed

    Zhang, Jingxue; Xu, Yulong; Chen, Jie; Wang, Dunyou

    2014-04-28

    A multilayered-representation, quantum mechanical and molecular mechanics approach was employed to study the bimolecular nucleophilic substitution reaction of CH3Cl + F(-) in aqueous solution. The affected reactant complex, the transition state and the product complex, in the presence of the aqueous solution, were analyzed along the reaction pathway. A multilayered representation which includes the density functional theory and coupled-cluster single double (triple) (CCSD(T)) theories for the reaction region was used to compute the potentials of mean force for this reaction in aqueous solution. The obtained free energy activation barrier under the CCSD(T)/MM representation is 23.2 kcal mol(-1), which agrees well with the experimental value of 26.9 kcal mol(-1). The calculated reaction free energy, -8.0 kcal mol(-1), has an excellent agreement with the estimated value, -8.1 kcal mol(-1), in solution obtained based on the solvation energies and reaction energy in the gas phase. The solvation energy increases the activation barrier by 17.0 kcal mol(-1), while the polarization effect increases the activation barrier only by 1.5 kcal mol(-1). All in all, the aqueous solution plays an essential role in shaping the reaction pathway for this reaction in water. PMID:24637944

  14. Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation

    NASA Astrophysics Data System (ADS)

    Ma, Haibo; Ma, Yingjin

    2012-12-01

    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 Å) 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.

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

    PubMed

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

    2007-05-01

    The Gibbs-Thomson effect modifies the pressure and temperature at which clathrates occur, hence altering the depth at which they occur in the seabed. Nuclear magnetic resonance (NMR) measurements as a function of temperature are being conducted for water/ice/hydrate systems in a range of pore geometries, including templated SBA-15 silicas, controlled pore glasses and sol-gel silicas. Rotator-phase plastic ice is shown to be present in confined geometry, and bulk tetrahydrofuran hydrate is also shown to probably have a rotator phase. A novel NMR cryoporometry protocol, which probes both melting and freezing events while avoiding the usual problem of supercooling for the freezing event, has been developed. This enables a detailed probing of the system for a given pore size and geometry and the exploration of differences between hydrate formation and dissociation processes inside pores. These process differences have an important effect on the environment, as they impact on the ability of a marine hydrate system to re-form once warmed above a critical temperature. Ab initio quantum-mechanical molecular dynamics calculations are also being employed to probe the dynamics of liquids in pores at nanometric dimensions. PMID:17466781

  16. quantum mechanics

    PubMed Central

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

    2013-01-01

    -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

  17. Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Murdin, P.

    2000-11-01

    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...

  18. Learning in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Gardner, David E.

    This thesis describes qualitative research conducted to understand the problems students have when learning quantum mechanics. It differs from previous studies on educational issues associated with quantum mechanics in that I have examined the difficulties from the students' perspective. Three questions guided this research: What are the experiences of students learning quantum mechanics? What conceptual difficulties do students have with quantum mechanics? and, How do students approach learning quantum mechanics? From these questions, two themes emerged. First, students do not consider the quantum mechanical concepts of wave-particle duality or the uncertainty principle to be important sources of difficulties for them. Second, many of the difficulties students encounter are not related to conceptual understanding of specific topics, but stem from a mindset that is incongruent with the nature and structure of quantum mechanics. The implications for teaching are that the nature and structure of quantum mechanics should be emphasized and be an explicit part of instruction.

  19. Facing quantum mechanical reality.

    PubMed

    Rohrlich, F

    1983-09-23

    Two recent precision experiments provide conclusive evidence against any local hidden variables theory and in favor of standard quantum mechanics. Therefore the epistemology and the ontology of quantum mechanics must now be taken more seriously than ever before. The consequences of the standard interpretation of quantum mechanics are summarized in nontechnical language. The implications of the finiteness of Planck's constant (h > 0) for the quantum world are as strange as the implications of the finiteness of the speed of light (c < infinity for space and time in relativity theory. Both lead to realities beyond our common experience that cannot be rejected. PMID:17776308

  20. Is quantum mechanics exact?

    SciTech Connect

    Kapustin, Anton

    2013-06-15

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

  1. Fundamentals of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Tang, C. L.

    2005-06-01

    Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors

  2. Empirical quantum mechanics

    NASA Astrophysics Data System (ADS)

    Nishimura, Hirokazu

    1996-06-01

    Machida and Namiki developed a many-Hilbert-spaces formalism for dealing with the interaction between a quantum object and a measuring apparatus. Their mathematically rugged formalism was polished first by Araki from an operator-algebraic standpoint and then by Ozawa for Boolean quantum mechanics, which approaches a quantum system with a compatible family of continuous superselection rules from a notable and perspicacious viewpoint. On the other hand, Foulis and Randall set up a formal theory for the empirical foundation of all sciences, at the hub of which lies the notion of a manual of operations. They deem an operation as the set of possible outcomes and put down a manual of operations at a family of partially overlapping operations. Their notion of a manual of operations was incorporated into a category-theoretic standpoint into that of a manual of Boolean locales by Nishimura, who looked upon an operation as the complete Boolean algebra of observable events. Considering a family of Hilbert spaces not over a single Boolean locale but over a manual of Boolean locales as a whole, Ozawa's Boolean quantum mechanics is elevated into empirical quantum mechanics, which is, roughly speaking, the study of quantum systems with incompatible families of continuous superselection rules. To this end, we are obliged to develop empirical Hilbert space theory. In particular, empirical versions of the square root lemma for bounded positive operators, the spectral theorem for (possibly unbounded) self-adjoint operators, and Stone's theorem for one-parameter unitary groups are established.

  3. Gravity and Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Blencowe, Miles

    The emergence of the macroscopic classical world from the microscopic quantum world is commonly understood to be a consequence of the fact that any given quantum system is open, unavoidably interacting with unobserved environmental degrees of freedom that will cause initial quantum superposition states of the system to decohere, resulting in classical mixtures of either-or alternatives. A fundamental question concerns how large a macroscopic object can be placed in a manifest quantum state, such as a center of mass quantum superposition state, under conditions where the effects of the interacting environmental degrees of freedom are reduced (i.e. in ultrahigh vacuum and at ultralow temperatures). Recent experiments have in fact demonstrated manifest quantum behavior in nano-to-micron-scale mechanical systems. Gravity has been invoked in various ways as playing a possible fundamental role in enforcing classicality of matter systems beyond a certain scale. Adopting the viewpoint that the standard perturbative quantization of general relativity provides an effective description of quantum gravity that is valid at ordinary energies, we show that it is possible to describe quantitatively how gravity as an environment can induce the decoherence of matter superposition states. The justification for such an approach follows from the fact that we are considering laboratory scale systems, where the matter is localized to regions of small curvature. As with other low energy effects, such as the quantum gravity correction to the Newtonian potential between two ordinary masses, it should be possible to quantitatively evaluate gravitationally induced decoherence rates by employing standard perturbative quantum gravity as an effective field theory; whatever the final form the eventual correct quantum theory of gravity takes, it must converge in its predictions with the effective field theory description at low energies. Research supported by the National Science Foundation (NSF) and the Foundational Questions Institute (FQXi).

  4. Time Asymmetric Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Bohm, Arno R.; Gadella, Manuel; Kielanowski, Piotr

    2011-09-01

    The meaning of time asymmetry in quantum physics is discussed. On the basis of a mathematical theorem, the Stone-von Neumann theorem, the solutions of the dynamical equations, the Schrödinger equation (1) for states or the Heisenberg equation (6a) for observables are given by a unitary group. Dirac kets require the concept of a RHS (rigged Hilbert space) of Schwartz functions; for this kind of RHS a mathematical theorem also leads to time symmetric group evolution. Scattering theory suggests to distinguish mathematically between states (defined by a preparation apparatus) and observables (defined by a registration apparatus (detector)). If one requires that scattering resonances of width Γ and exponentially decaying states of lifetime τ=h/Γ should be the same physical entities (for which there is sufficient evidence) one is led to a pair of RHS's of Hardy functions and connected with it, to a semigroup time evolution t0≤t<∞, with the puzzling result that there is a quantum mechanical beginning of time, just like the big bang time for the universe, when it was a quantum system. The decay of quasi-stable particles is used to illustrate this quantum mechanical time asymmetry. From the analysis of these processes, we show that the properties of rigged Hilbert spaces of Hardy functions are suitable for a formulation of time asymmetry in quantum mechanics.

  5. Quantum mechanics over sets

    NASA Astrophysics Data System (ADS)

    Ellerman, David

    2014-03-01

    In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantum mechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.

  6. Epigenetics: Biology's Quantum Mechanics

    PubMed Central

    Jorgensen, Richard A.

    2011-01-01

    The perspective presented here is that modern genetics is at a similar stage of development as were early formulations of quantum mechanics theory in the 1920s and that in 2010 we are at the dawn of a new revolution in genetics that promises to enrich and deepen our understanding of the gene and the genome. The interrelationships and interdependence of two views of the gene – the molecular biological view and the epigenetic view – are explored, and it is argued that the classical molecular biological view is incomplete without incorporation of the epigenetic perspective and that in a sense the molecular biological view has been evolving to include the epigenetic view. Intriguingly, this evolution of the molecular view toward the broader and more inclusive epigenetic view of the gene has an intriguing, if not precise, parallel in the evolution of concepts of atomic physics from Newtonian mechanics to quantum mechanics that are interesting to consider. PMID:22639577

  7. Quantum Mechanics, Volume 2

    NASA Astrophysics Data System (ADS)

    Cohen-Tannoudji, Claude; Diu, Bernard; Laloe, Frank

    1986-06-01

    Beginning students of quantum mechanics frequently have difficulty separating essential underlying principles from the specific examples to which these principles have historically been applied. This book is especially designed to eliminate that difficulty. Fourteen chapters, augmented by 14 "complementary sections," provide a clarity of organization, careful attention to pedagogical details, and a wealth of topics and examples that allow physics professors to tailor courses to meet students' specific needs. Each chapter starts with a clear exposition of the problem to be treated and then logically develops the physical and mathematical concept. These chapters emphasize the underlying principles of the material, undiluted by extensive references to applications and practical examples. (Such applications and practical examples are contained in the complementary sections.) The book begins with a qualitative introduction to quantum mechanical ideas using simple optical analogies and continues with a systematic presentation of the mathematical tools and postulates of quantum mechanics as well as a discussion of their physical content. Applications follow, starting with the simplest ones (two-level systems, the harmonic oscillator, etc.), and becoming gradually more complicated (the hydrogen atom, approximation methods, etc.). The complementary sections each expand this basic knowledge, supplying a wide range of applications and related topics which make use of the essential skills. Here the authors include carefully written, detailed expositions of a large number of special problems and more advanced topics-integrated as an essential portion of the text. These topics, however, are not interdependent; this allows professors to direct their quantum mechanics courses toward both physics and chemistry students.

  8. Mechanical quantum resonators

    NASA Astrophysics Data System (ADS)

    Cleland, A. N.; Geller, M. R.

    2005-09-01

    We describe the design for a solid-state quantum computational architecture based on the integration of GHz-frequency mechanical resonators with Josephson phase qubits, which have the potential for demonstrating a variety of single- and multi-qubit operations critical to quantum computation. The computational qubits are eigenstates of large-area, current-biased Josephson junctions. Two or more qubits are capacitively coupled to a piezoelectric nanoelectromechanical disk resonator, which enables coherent coupling of the qubits. The integrated system is analogous to one or more few-level atoms (the Josephson junction qubits) in an electromagnetic cavity (the nanomechanical resonator). However, here we can individually tune the level spacing of the "atoms" and control their "electromagnetic" interaction strength. We show that quantum states prepared in a Josephson junction can be passed to the nanomechanical resonator and stored there, and then can be passed back to the original junction or transferred to another with high fidelity. The resonator can also be used to produce maximally entangled Bell states between a pair of Josephson junctions.

  9. Supersymmetric Quantum Mechanics

    SciTech Connect

    David, J.; Fernandez, C.

    2010-10-11

    Supersymmetric quantum mechanics (SUSY QM) is a powerful tool for generating new potentials with known spectra departing from an initial solvable one. In these lecture notes we will present some general formulae concerning SUSY QM of first second order for one-dimensional arbitrary systems, we will illustrate the method through the trigonometric Poeschl-Teller potentials. Some intrinsically related subjects, as the algebraic structure inherited by the new Hamiltonians and the corresponding coherent states will be analyzed. The technique will be as well implemented for periodic potentials, for which the corresponding spectrum is composed of allowed bands separated by energy gaps.

  10. Advanced Concepts in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

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

    2014-11-01

    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.

  11. Quantum Mechanics as Dualism

    NASA Astrophysics Data System (ADS)

    Jones, Robert

    2011-03-01

    I do not agree with mind-body dualism. Today the consensus view is that thought and mind is a combination of processes like memory, generalization, comparison, deduction, organization, induction, classification, feature detection, analogy, etc. performed by computational machinery. (R. Jones, Trans. of the Kansas Acad. Sci., vol. 109, # 3/4, 2006 and www.robert-w-jones.com, philosopher, theory of thought) But I believe that quantum mechanics is a more plausible dualist theory of reality. The quantum mechanical wave function is nonphysical, it exists in a 3N space (for an N body system) not in (x,y,z,t) 4-space, and does not possess physical properties. But real physical things like energy (which do exist in our 4-space world) influence the wave function and the wave function, in its turn, influences real physical things, like where a particle can be found in 4-space. The coupling between the spirit-like wave function and things found in the real (4-space) world (like energy) is via mathematical equations like the Schrodinger equation and Born normalization.

  12. Diagrammatic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Kauffman, Louis H.; Lomonaco, Samuel J.

    2015-05-01

    This paper explores how diagrams of quantum processes can be used for modeling and for quantum epistemology. The paper is a continuation of the discussion where we began this formulation. Here we give examples of quantum networks that represent unitary transformations by dint of coherence conditions that constitute a new form of non-locality. Local quantum devices interconnected in space can form a global quantum system when appropriate coherence conditions are maintained.

  13. Nilpotent Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Frydryszak, Andrzej M.

    We develop a generalized quantum mechanical formalism based on the nilpotent commuting variables (η-variables). In the nonrelativistic case such formalism provides natural realization of a two-level system (qubit). Using the space of η-wavefunctions, η-Hilbert space and generalized Schrödinger equation we study properties of pure multiqubit systems and also properties of some composed, hybrid models: fermion-qubit, boson-qubit. The fermion-qubit system can be truly supersymmetric, with both SUSY partners having identical spectra. It is a novel feature that SUSY transformations relate here only nilpotent object. The η-eigenfunctions of the Hamiltonian for the qubit-qubit system give the set of Bloch vectors as a natural basis.

  14. PT quantum mechanics.

    PubMed

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

    2013-04-28

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

  15. Decoherence in quantum mechanics and quantum cosmology

    NASA Technical Reports Server (NTRS)

    Hartle, James B.

    1992-01-01

    A sketch of the quantum mechanics for closed systems adequate for cosmology is presented. This framework is an extension and clarification of that of Everett and builds on several aspects of the post-Everett development. It especially builds on the work of Zeh, Zurek, Joos and Zeh, and others on the interactions of quantum systems with the larger universe and on the ideas of Griffiths, Omnes, and others on the requirements for consistent probabilities of histories.

  16. Principles of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Landé, Alfred

    2013-10-01

    Preface; Introduction: 1. Observation and interpretation; 2. Difficulties of the classical theories; 3. The purpose of quantum theory; Part I. Elementary Theory of Observation (Principle of Complementarity): 4. Refraction in inhomogeneous media (force fields); 5. Scattering of charged rays; 6. Refraction and reflection at a plane; 7. Absolute values of momentum and wave length; 8. Double ray of matter diffracting light waves; 9. Double ray of matter diffracting photons; 10. Microscopic observation of ρ (x) and σ (p); 11. Complementarity; 12. Mathematical relation between ρ (x) and σ (p) for free particles; 13. General relation between ρ (q) and σ (p); 14. Crystals; 15. Transition density and transition probability; 16. Resultant values of physical functions; matrix elements; 17. Pulsating density; 18. General relation between ρ (t) and σ (є); 19. Transition density; matrix elements; Part II. The Principle of Uncertainty: 20. Optical observation of density in matter packets; 21. Distribution of momenta in matter packets; 22. Mathematical relation between ρ and σ; 23. Causality; 24. Uncertainty; 25. Uncertainty due to optical observation; 26. Dissipation of matter packets; rays in Wilson Chamber; 27. Density maximum in time; 28. Uncertainty of energy and time; 29. Compton effect; 30. Bothe-Geiger and Compton-Simon experiments; 31. Doppler effect; Raman effect; 32. Elementary bundles of rays; 33. Jeans' number of degrees of freedom; 34. Uncertainty of electromagnetic field components; Part III. The Principle of Interference and Schrödinger's equation: 35. Physical functions; 36. Interference of probabilities for p and q; 37. General interference of probabilities; 38. Differential equations for Ψp (q) and Xq (p); 39. Differential equation for фβ (q); 40. The general probability amplitude Φβ' (Q); 41. Point transformations; 42. General theorem of interference; 43. Conjugate variables; 44. Schrödinger's equation for conservative systems; 45. Schrödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.

  17. Dissipative Forces and Quantum Mechanics

    ERIC Educational Resources Information Center

    Eck, John S.; Thompson, W. J.

    1977-01-01

    Shows how to include the dissipative forces of classical mechanics in quantum mechanics by the use of non-Hermetian Hamiltonians. The Ehrenfest theorem for such Hamiltonians is derived, and simple examples which show the classical correspondences are given. (MLH)

  18. Communication: Quantum mechanics without wavefunctions

    SciTech Connect

    Schiff, Jeremy; Poirier, Bill

    2012-01-21

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

  19. Phase space quantum mechanics - Direct

    SciTech Connect

    Nasiri, S.; Sobouti, Y.; Taati, F.

    2006-09-15

    Conventional approach to quantum mechanics in phase space (q,p), is to take the operator based quantum mechanics of Schroedinger, or an equivalent, and assign a c-number function in phase space to it. We propose to begin with a higher level of abstraction, in which the independence and the symmetric role of q and p is maintained throughout, and at once arrive at phase space state functions. Upon reduction to the q- or p-space the proposed formalism gives the conventional quantum mechanics, however, with a definite rule for ordering of factors of noncommuting observables. Further conceptual and practical merits of the formalism are demonstrated throughout the text.

  20. Precision Tests of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Weinberg, Steven

    2014-03-01

    It is proposed to set stringent limits on possible nonlinear corrections to ordinary quantum mechanics by searching for the detuning of resonant transitions. A suggested nonlinear generalization of quantum mechanics is used to show that such detuning would be expected in the rf transition in 9Be+ ions that is used to set frequency standards. Measurements at the National Bureau of Standards already set limits of order 10-21 on the fraction of the energy of the 9Be nucleus that could be due to nonlinear corrections to quantum mechanics, with good prospects of improving this by 2-3 orders of magnitude.

  1. Quantum Mechanics in Insulators

    SciTech Connect

    Aeppli, G.

    2009-08-20

    Atomic physics is undergoing a large revival because of the possibility of trapping and cooling ions and atoms both for individual quantum control as well as collective quantum states, such as Bose-Einstein condensates. The present lectures start from the 'atomic' physics of isolated atoms in semiconductors and insulators and proceed to coupling them together to yield magnets undergoing quantum phase transitions as well as displaying novel quantum states with no classical analogs. The lectures are based on: G.-Y. Xu et al., Science 317, 1049-1052 (2007); G. Aeppli, P. Warburton, C. Renner, BT Technology Journal, 24, 163-169 (2006); H. M. Ronnow et al., Science 308, 392-395 (2005) and N. Q. Vinh et al., PNAS 105, 10649-10653 (2008).

  2. Quantum Mechanics in Insulators

    NASA Astrophysics Data System (ADS)

    Aeppli, G.

    2009-08-01

    Atomic physics is undergoing a large revival because of the possibility of trapping and cooling ions and atoms both for individual quantum control as well as collective quantum states, such as Bose-Einstein condensates. The present lectures start from the `atomic' physics of isolated atoms in semiconductors and insulators and proceed to coupling them together to yield magnets undergoing quantum phase transitions as well as displaying novel quantum states with no classical analogs. The lectures are based on: G.-Y. Xu et al., Science 317, 1049-1052 (2007); G. Aeppli, P. Warburton, C. Renner, BT Technology Journal, 24, 163-169 (2006); H. M. Ronnow et al., Science 308, 392-395 (2005) and N. Q. Vinh et al., PNAS 105, 10649-10653 (2008).

  3. Quantum mechanics from invariance principles

    NASA Astrophysics Data System (ADS)

    Moldoveanu, Florin

    2015-07-01

    Quantum mechanics is an extremely successful theory of nature and yet it lacks an intuitive axiomatization. In contrast, the special theory of relativity is well understood and is rooted into natural or experimentally justified postulates. Here we introduce an axiomatization approach to quantum mechanics which is very similar to special theory of relativity derivation. The core idea is that a composed system obeys the same laws of nature as its components. This leads to a Jordan-Lie algebraic formulation of quantum mechanics. The starting assumptions are minimal: the laws of nature are invariant under time evolution, the laws of nature are invariant under tensor composition, the laws of nature are relational, together with the ability to define a physical state (positivity). Quantum mechanics is singled out by a fifth experimentally justified postulate: nature violates Bell's inequalities.

  4. Emergent quantum mechanics without wavefunctions

    NASA Astrophysics Data System (ADS)

    Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.

    2016-03-01

    We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.

  5. Quantum Mechanics and Narratability

    NASA Astrophysics Data System (ADS)

    Myrvold, Wayne C.

    2016-05-01

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

  6. Quantum ballistic evolution in quantum mechanics: Application to quantum computers

    NASA Astrophysics Data System (ADS)

    Benioff, Paul

    1996-08-01

    Quantum computers are important examples of processes whose evolution can be described in terms of iterations of single-step operators or their adjoints. Based on this, Hamiltonian evolution of processes with associated step operators T is investigated here. The main limitation of this paper is to processes which evolve quantum ballistically, i.e., motion restricted to a collection of nonintersecting or distinct paths on an arbitrary basis. The main goal of this paper is proof of a theorem which gives necessary and sufficient conditions that T must satisfy so that there exists a Hamiltonian description of quantum ballistic evolution for the process, namely, that T is a partial isometry and is orthogonality preserving and stable on some basis. Simple examples of quantum ballistic evolution for quantum Turing machines with one and with more than one type of elementary step are discussed. It is seen that for nondeterministic machines the basis set can be quite complex with much entanglement present. It is also proven that, given a step operator T for an arbitrary deterministic quantum Turing machine, it is decidable if T is stable and orthogonality preserving, and if quantum ballistic evolution is possible. The proof fails if T is a step operator for a nondeterministic machine. It is an open question if such a decision procedure exists for nondeterministic machines. This problem does not occur in classical mechanics. Also the definition of quantum Turing machines used here is compared with that used by other authors.

  7. Self-Referential Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Mitchell, Mark Kenneth

    1993-01-01

    A nonlinear quantum mechanics based upon the nonlinear logarithmic Schrodinger equation, is developed which has the property of self-reference, that is, the nonlinear term is dependent upon the square of the wavefunction. The self-referential system is examined in terms of its mathematical properties, the definition of the wavefunction, and the nonlinear system in the feedback between equation and solution. Theta operators are introduced which make possible new operations in the quantum phase. Two interpretations are presented utilizing the nonlinear quantum system: the idealistic interpretation based upon consciousness focused upon the measurement problem, and the statistical interpretation focused upon stochastic quantum fluctuations. Experimental properties are examined, beginning with a proposed analog of the Bohm-Aharonov experiment. Interference due to difference in path length for a split electron beam is effected in a region of spacetime where electromagnetic field and the vector potential are enclosed within but screened to be zero at the paths. If the wavefunction's geometrical phase contribution along the paths is different, then there should be interference induced purely by the wave-function alone. A positive result would be due to a purely wavefunction dependent effect. The spin phase of the wavefunction is postulated to be the source of the zitterbewegung of the electron. Reduction of the wavefunction in measurement is examined for self -referential quantum systems arising from consciousness and then arising from a stochastic quantum spacetime model. These results are applied to the mind-brain as a quantum processor producing a behavioral double slit experiment (ideation experiments) and nonlocal transferred potentials in an EPR-style experiment. Looking at the universe as a whole as a quantum self-referential system, leads to a modified zitterbewegung Wheeler-DeWitt equation; and, the transition from quantum-to-classical on a cosmological scale for the measurement problem is accomplished for an expanding-only deSitter quantum spacetime.

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

    PubMed

    Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C

    2015-08-28

    According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion. PMID:26315431

  9. Quantum Mechanical Earth: Where Orbitals Become Orbits

    ERIC Educational Resources Information Center

    Keeports, David

    2012-01-01

    Macroscopic objects, although quantum mechanical by nature, conform to Newtonian mechanics under normal observation. According to the quantum mechanical correspondence principle, quantum behavior is indistinguishable from classical behavior in the limit of very large quantum numbers. The purpose of this paper is to provide an example of the…

  10. Quantum Mechanical Earth: Where Orbitals Become Orbits

    ERIC Educational Resources Information Center

    Keeports, David

    2012-01-01

    Macroscopic objects, although quantum mechanical by nature, conform to Newtonian mechanics under normal observation. According to the quantum mechanical correspondence principle, quantum behavior is indistinguishable from classical behavior in the limit of very large quantum numbers. The purpose of this paper is to provide an example of the

  11. Zero-Brane Quantum Mechanics

    SciTech Connect

    Kabat, D.; Pouliot, P.

    1996-08-01

    We consider low energy, nonrelativistic scattering of two Dirichlet zero-branes as an exercise in quantum mechanics. For weak string coupling and sufficiently small velocity, the dynamics is governed by an effective U(2) gauge theory in 0+1 dimensions. At low energies, {ital D}-brane scattering can reliably probe distances much shorter than the string scale. The only length scale in the quantum mechanics problem is the eleven-dimensional Planck length. This provides evidence for the role of scales shorter than the string length in the weakly coupled dynamics of type IIA strings. {copyright} {ital 1996 The American Physical Society.}

  12. Faster than Hermitian quantum mechanics.

    PubMed

    Bender, Carl M; Brody, Dorje C; Jones, Hugh F; Meister, Bernhard K

    2007-01-26

    Given an initial quantum state |psi(I)> and a final quantum state |psi(F)>, there exist Hamiltonians H under which |psi(I)> evolves into |psi(F)>. Consider the following quantum brachistochrone problem: subject to the constraint that the difference between the largest and smallest eigenvalues of H is held fixed, which H achieves this transformation in the least time tau? For Hermitian Hamiltonians tau has a nonzero lower bound. However, among non-Hermitian PT-symmetric Hamiltonians satisfying the same energy constraint, tau can be made arbitrarily small without violating the time-energy uncertainty principle. This is because for such Hamiltonians the path from |psi(I)> to |psi(F)> can be made short. The mechanism described here is similar to that in general relativity in which the distance between two space-time points can be made small if they are connected by a wormhole. This result may have applications in quantum computing. PMID:17358747

  13. Remarks on Osmosis, Quantum Mechanics, and Gravity

    NASA Astrophysics Data System (ADS)

    Carroll, Robert

    2012-05-01

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

  14. Renormalization group in quantum mechanics

    SciTech Connect

    Polony, J.

    1996-12-01

    The running coupling constants are introduced in quantum mechanics and their evolution is described with the help of the renormalization group equation. The harmonic oscillator and the propagation on curved spaces are presented as examples. The Hamiltonian and the Lagrangian scaling relations are obtained. These evolution equations are used to construct low energy effective models. Copyright {copyright} 1996 Academic Press, Inc.

  15. Aton, Relativity, and Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Phillips, Alfred, Jr.

    2006-03-01

    In the mechanics of the Aton, we have shown that the Davisson-Germer experiments and other crystal based experiments can be modeled without recourse to particle-wave notions. We have also shown that the energy levels of the hydrogen atom and the helium atom can be calculated accurately with Atonic Mechanics, subject to the limits of three-body effects in the latter atom. Using the Aton concept, we now provide a way to unify Einstein's Relativity with what we commonly refer to as quantum mechanics. We note that entanglement is an intrinsic part of the mechanics of the Aton.

  16. Quantum Mechanics: A Conceptual Approach

    NASA Astrophysics Data System (ADS)

    Hameka, Hendrik F.

    2004-03-01

    A unique introductory text on quantum mechanics, from basic principles to historical perspective. Includes description of the historical developments that led to the discovery of QM, often left out of other textbooks. Emphasizes basic concepts that were essential in this discovery, placing them in context and making them more understandable to students. Written in an easy-to-understand style and assuming no prior knowledge of the topic, this book provides a solid foundation for future study of quantum chemistry. Includes problem sets for student use.

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

    SciTech Connect

    Hernandez, Hector H.; Chacon-Acosta, Guillermo

    2012-08-24

    In this work we study the quantum pendulum within the framework of momentous quantum mechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.

  18. Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach

    NASA Astrophysics Data System (ADS)

    McNamara, Jonathan P.; Muslim, Abdul-Mueed; Abdel-Aal, Hoda; Wang, Hong; Mohr, Matthias; Hillier, Ian H.; Bryce, Richard A.

    2004-08-01

    Computational characterization of flexible and polar carbohydrates poses a challenge to current methodologies. We explore a reparametrized semi-empirical quantum mechanical approach within the framework of the PM3 model. Based on fitting to 1,2-ethanediol structures and energies, the modified PM3 Hamiltonian, denoted PM3CARB-1, exhibits improved performance in a number of respects. In particular, 1C 4 ring conformers of glucopyranose are now correctly predicted to be higher in energy than 4C 1 structures. Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of a model disaccharide, using this PM3CARB-1 model, do not exhibit transitions from 4C 1 to 1C 4 structures.

  19. Improving student understanding of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Singh, Chandralekha

    2015-04-01

    Learning quantum mechanics is challenging for many students. We are investigating the difficulties that upper-level students have in learning quantum mechanics. To help improve student understanding of quantum concepts, we are developing quantum interactive learning tutorials (QuILTs) and tools for peer-instruction. Many of the QuILTs employ computer simulations to help students visualize and develop better intuition about quantum phenomena. We will discuss the common students' difficulties and research-based tools we are developing to bridge the gap between quantitative and conceptual aspects of quantum mechanics and help students develop a solid grasp of quantum concepts. Support from the National Science Foundation is gratefully acknowledged.

  20. Quantum Mechanics of Black Holes

    NASA Astrophysics Data System (ADS)

    Witten, Edward

    2012-08-01

    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.

  1. Quantum mechanics of black holes.

    PubMed

    Witten, Edward

    2012-08-01

    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. PMID:22859480

  2. Quantum mechanics and the psyche

    NASA Astrophysics Data System (ADS)

    Galli Carminati, G.; Martin, F.

    2008-07-01

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

  3. Geometrical Phases in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Christian, Joy Julius

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

  4. Quantum Mechanics Beyond Hilbert Space

    NASA Astrophysics Data System (ADS)

    Antoine, J.-P.

    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 ℑ Application in Scattering Theory RHS: Resonances, Gamow Vectors, Arrow of Time LHS: Integral Equations vs. Complex Scaling Conclusion

  5. Treating time travel quantum mechanically

    NASA Astrophysics Data System (ADS)

    Allen, John-Mark A.

    2014-10-01

    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 utilizing 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 nonlinearity 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 alternate 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 nonorthogonal 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 nonlinear 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.

  6. The Mechanism of Quantum Computation

    NASA Astrophysics Data System (ADS)

    Castagnoli, Giuseppe

    2008-08-01

    I provide an alternative way of seeing quantum computation. First, I describe an idealized classical problem solving machine whose coordinates are submitted to a nonfunctional relation representing all the problem constraints; moving an input part, reversibly and nondeterministically produces a solution through a many body interaction. The machine can be considered the many body generalization of another perfect machine, the bouncing ball model of reversible computation. The mathematical description of the machine’s motion, as it is, is applicable to quantum problem solving, an extension of the quantum algorithms that comprises the physical representation of the interdependence between the problem and the solution. The configuration space of the classical machine is replaced by the phase space of the quantum machine. The relation between the coordinates of the machine parts now applies to the populations of the reduced density operators of the parts of the computer register throughout state vector reduction. Thus, reduction produces the solution of the problem under a nonfunctional relation representing the problem-solution interdependence. At the light of this finding, the quantum speed up turns out to be “precognition” of the solution, namely the reduction of the initial ignorance of the solution due to backdating, to before running the algorithm, a part of the state vector reduction on the solution (a time-symmetric part in the case of unstructured problems); as such, it is bounded by state vector reduction through an entropic inequality. The computation mechanism under discussion might also explain the wholeness appearing in the introspective analysis of perception.

  7. Quantum Mechanics: Myths and Facts

    NASA Astrophysics Data System (ADS)

    Nikolić, Hrvoje

    2007-11-01

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

  8. Quantum mechanical effects from deformation theory

    SciTech Connect

    Much, A.

    2014-02-15

    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.

  9. Teaching Quantum Mechanics on an Introductory Level.

    ERIC Educational Resources Information Center

    Muller, Rainer; Wiesner, Hartmut

    2002-01-01

    Presents a new research-based course on quantum mechanics in which the conceptual issues of quantum mechanics are taught at an introductory level. Involves students in the discovery of how quantum phenomena deviate from classical everyday experiences. (Contains 31 references.) (Author/YDS)

  10. Quantum mechanical light harvesting mechanisms in photosynthesis

    NASA Astrophysics Data System (ADS)

    Scholes, Gregory

    2012-02-01

    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).

  11. Quantum mechanics in complex systems

    NASA Astrophysics Data System (ADS)

    Hoehn, Ross Douglas

    This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantum mechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantum mechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown. These nodes are spaced far enough from each other to minimized the electronic repulsion of the electrons, while still providing adequate enough attraction so as to bind the excess elections into orbitals. We have found that even with relativistic considerations these species are stably bound within the field. It was also found that performing the dimensional scaling calculations for systems within the confines of laser fields to be a much simpler and more cost-effective method than the supporting D=3 SCF method. The dimensional scaling method is general and can be extended to include relativistic corrections to describe the stability of simple molecular systems in super-intense laser fields. Chapter 3, we delineate the model, and aspects therein, of inelastic electron tunneling and map this model to the protein environment. G protein-coupled receptors (GPCRs) constitute a large family of receptors that sense molecules outside of a cell and activate signal transduction pathways inside the cell. Modeling how an agonist activates such a receptor is important for understanding a wide variety of physiological processes and it is of tremendous value for pharmacology and drug design. Inelastic electron tunneling spectroscopy (IETS) has been proposed as the mechanism by which olfactory GPCRs are activated by an encapsulated agonist. In this note we apply this notion to GPCRs within the mammalian nervous system using ab initio quantum chemical modeling. We found that non-endogenous agonists of the serotonin receptor share a singular IET spectral aspect both amongst each other and with the serotonin molecule: a peak that scales in intensity with the known agonist activities. We propose an experiential validation of this model by utilizing lysergic acid dimethylamide (DAM-57), an ergot derivative, and its isotopologues in which hydrogen atoms are replaced by deuterium. If validated our theory may provide new avenues for guided drug design and better in silico prediction of efficacies. Our final chapter, explores methods which may be explored to assist in the early instruction in quantum mechanics. The learning of quantum mechanics is contingent upon an understanding of the physical significance of the mathematics that one must perform. Concepts such as normalization, superposition, interference, probability amplitude and entanglement can prove challenging for the beginning student. This paper outlines several class exercises that use a non-classical version of tic-tac-toe to instruct several topics in an undergraduate quantum mechanics course. Quantum tic-tac-toe (QTTT) is a quantum analogue of classical tic-tac-toe (CTTT) benefiting from the use of superposition in movement, qualitative (and later quantitative) displays of entanglement and state collapse due to observation. QTTT can be used for the benefit of the students understanding in several other topics with the aid of proper discussion.

  12. Mechanism for quantum speedup in open quantum systems

    NASA Astrophysics Data System (ADS)

    Liu, Hai-Bin; Yang, W. L.; An, Jun-Hong; Xu, Zhen-Yu

    2016-02-01

    The quantum speed limit (QSL) time for open system characterizes the most efficient response of the system to the environmental influences. Previous results showed that the non-Markovianity governs the quantum speedup. Via studying the dynamics of a dissipative two-level system, we reveal that the non-Markovian effect is only the dynamical way of the quantum speedup, while the formation of the system-environment bound states is the essential reason for the quantum speedup. Our attribution of the quantum speedup to the energy-spectrum character can supply another vital path for experiments when the quantum speedup shows up without any dynamical calculations. The potential experimental observation of our quantum speedup mechanism in the circuit QED system is discussed. Our results may be of both theoretical and experimental interest in exploring the ultimate QSL in realistic environments, and may open new perspectives for devising active quantum speedup devices.

  13. Quantum squeezing of a mechanical resonator

    NASA Astrophysics Data System (ADS)

    Lei, Chan U.; Weinstein, Aaron; Suh, Junho; Wollman, Emma; Schwab, Keith

    Generating nonclassical states of a macroscopic object has been a subject of considerable interest. It offers a route toward fundamental test of quantum mechanics in an unexplored regime. However, a macroscopic quantum state is very susceptible to decoherence due to the environment. One way to generate robust quantum states is quantum reservoir engineering. In this work, we utilize the reservoir engineering scheme developed by Kronwald et al. to generate a steady quantum squeezed state of a micron-scale mechanical oscillator in an electromechanical system. Together with the backaction evading measurement technique, we demonstrate a quantum nondemolition measurement of the mechanical quadratures to characterize the quantum squeezed state. By measuring the quadrature variances of the mechanical motion, more than 3dB squeezing below the zero-point level has been achieved.

  14. Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

    SciTech Connect

    Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.

    2013-07-07

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

  15. Heisenberg and the Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Camilleri, Kristian

    2009-02-01

    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.

  16. Heisenberg and the Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Camilleri, Kristian

    2011-09-01

    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.

  17. A Bit of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Oss, Stefano; Rosi, Tommaso

    2015-04-01

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

  18. Speakable and Unspeakable in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Bell, J. S.; Aspect, Introduction by Alain

    2004-06-01

    List of papers on quantum philosophy by J. S. Bell; Preface; Acknowledgements; Introduction by Alain Aspect; 1. On the problem of hidden variables in quantum mechanics; 2. On the Einstein-Rosen-Podolsky paradox; 3. The moral aspects of quantum mechanics; 4. Introduction to the hidden-variable question; 5. Subject and object; 6. On wave packet reduction in the Coleman-Hepp model; 7. The theory of local beables; 8. Locality in quantum mechanics: reply to critics; 9. How to teach special relativity; 10. Einstein-Podolsky-Rosen experiments; 11. The measurement theory of Everett and de Broglie's pilot wave; 12. Free variables and local causality; 13. Atomic-cascade photons and quantum-mechanical nonlocality; 14. de Broglie-Bohm delayed choice double-slit experiments and density matrix; 15. Quantum mechanics for cosmologists; 16. Bertlmann's socks and the nature of reality; 17. On the impossible pilot wave; 18. Speakable and unspeakable in quantum mechanics; 19. Beables for quantum field theory; 20. Six possible worlds of quantum mechanics; 21. EPR correlations and EPR distributions; 22. Are there quantum jumps?; 23. Against 'measurement'; 24. La Nouvelle cuisine.

  19. BOOK REVIEWS: Quantum Mechanics: Fundamentals

    NASA Astrophysics Data System (ADS)

    Whitaker, A.

    2004-02-01

    This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried’s well-known book published by Benjamin in 1966. This was written as a text for a graduate quantum mechanics course, and has become one of the most used and respected accounts of quantum theory, at a level mathematically respectable but not rigorous. Quantum mechanics was already solidly established by 1966, but this second edition gives an indication of progress made and changes in perspective over the last thirty-five years, and also recognises the very substantial increase in knowledge of quantum theory obtained at the undergraduate level. Topics absent from the first edition but included in the second include the Feynman path integral, seen in 1966 as an imaginative but not very useful formulation of quantum theory. Feynman methods were given only a cursory mention by Gottfried. Their practical importance has now been fully recognised, and a substantial account of them is provided in the new book. Other new topics include semiclassical quantum mechanics, motion in a magnetic field, the S matrix and inelastic collisions, radiation and scattering of light, identical particle systems and the Dirac equation. A topic that was all but totally neglected in 1966, but which has flourished increasingly since, is that of the foundations of quantum theory. John Bell’s work of the mid-1960s has led to genuine theoretical and experimental achievement, which has facilitated the development of quantum optics and quantum information theory. Gottfried’s 1966 book played a modest part in this development. When Bell became increasingly irritated with the standard theoretical approach to quantum measurement, Viki Weisskopf repeatedly directed him to Gottfried’s book. Gottfried had devoted a 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 discover how he has responded to Bell’s criticisms in the new edition of the book. To commence with general discussion of the new book, the authors recognise that the graduate student of today almost certainly has substantial experience of wave mechanics, and is probably familiar with the Dirac formalism. The 1966 edition had what seems, at least in retrospect, a relatively soft opening covering the basic ideas of wave mechanics and a substantial number of applications; it did not reach the Dirac formalism in the first two hundred pages, though it then moved on to tackle rather advanced topics, including a very substantial section on symmetries, which tackled a range of sophisticated issues. The new edition has been almost entirely rewritten; even at the level of basic text, it is difficult to trace sentences or paragraphs that have moved unscathed from one edition to the next. As well as the new topics, many of the old ones are discussed in much greater depth, and the general organisation is entirely different. As compared with the steady rise in level of the 1966 edition, the level of this book is fairly consistent throughout, and from the perspective of a beginning graduate student, I would estimate, a little tough. A brief introductory chapter gives a useful, though not particularly straightforward, discussion of complementarity, uncertainty and superposition, and concludes with an informative though very short summary of the discovery of quantum mechanics, together with a few nice photographs of some of its founders. There follow two substantial chapters which are preparation for the later study of actual systems. The first, called ‘The Formal Framework’ is a fairly comprehensive survey of the methods of quantum theory---Hilbert space, Dirac notation, mixtures, the density matrix, entanglement, canonical quantization, equations of motion, symmetries, conservation laws, propagators, Green’s functions, semiclassical quantum mechanics. The level of mathematical rigour is stated as ‘typical of the bulk of theoretical physics literature---slovenly’; those unhappy with this are directed to the well-known books of Jordan and Thirring. The next chapter---‘Basic Tools’---explains a set of topics which students will need to use when studying particular systems---angular momentum and its addition, free particles, the two-body system, and the standard approximation techniques. There follow chapters on low-dimensional systems---harmonic oscillator, Aharanov--Bohm effect, one-dimensional scattering, WKB and so on; hydrogenic atoms---the Kepler problem, fine and hyperfine structure, Zeeman and Stark effects; and on two-electron atoms---spin and statistics. As in the first edition, there is a substantial treatment of symmetries, including time reversal, Galileo transformations, the rotation group, the Wigner-Eckart theorem and the Berry phase. There are two long chapters on scattering---elastic and inelastic respectively, including an account of the S matrix. The treatment of electrodynamics is much extended and modernised compared to that in the first edition. There are discussions of the quantization of the free field, causality and uncertainty in electrodynamics, vacuum fluctuations including the Casimir effect and the Lamb shift, and radiative transitions. There is a treatment of quantum optics, but this a only a brief introduction to a rapidly expanding subject, designed to facilitate understanding of the experiments on Bell’s inequalities discussed in the later chapter on interpretation. Other topics are the photoeffect in hydrogen, scattering of photons, resonant scattering and spontaneous decay. Identical particles are discussed, with a treatment of second quantization and an introduction to Bose--Einstein condensation, and the last chapter is a brief introduction to relativistic quantum mechanics, including the Dirac equation, the electromagnetic interaction of a Dirac particle, the scattering of ultra-relativistic electrons and a treatment of bound states in a Coulomb field. Gottfried and Yan’s response both to the growing interest in work on foundational matters in general, and to the specific criticism of Bell on the previous edition is included in the chapter entitled `Interpretation'. This chapter appears to be something of a hybrid. The first four sections broadly discuss hidden variables. An account of the Einstein--Podolsky--Rosen approach is followed by a general study of hidden variables, including a discussion of what the authors call the Bell--Kochen--Specker theorem. Bell’s theorem is analysed in some detail; also included are the Clauser--Horne inequality and the experimental test of the Bell inequality by Aspect. There is an interesting discussion of locality. Granted that both quantum mechanics and experiment (the latter admittedly with a remaining loophole) are in conflict with what the authors call a classical conception of locality as embodied in the Bell inequality, they ask whether quantum mechanics is actually non-local if one uses a definition of locality entailing no ingredients unknown to quantum mechanics. Their answer is that it is a matter of taste. In the statistical distribution of measurement outcomes on separate systems in entangled states, there is no hint of non-locality and no question of superluminal signalling. But quantum mechanics displays perfect correlations between distant outcomes, even though Bell’s theorem demonstrates that pre-existing values cannot be assumed. The second part of this chapter is a discussion of the measurement procedure similar to that in the first edition. The authors aim to show how measurement results are obtained and displayed, and how the appropriate probabilities are determined. The expression of this intention, however, is accompanied by the statement that they are not attempting to derive the statistical interpretation of quantum mechanics, which is assumed, but to examine whether it gives a consistent account of measurement. The conclusion is that after a measurement, interference terms are ‘effectively’ absent; the set of ‘one-to-one correlations between states of the apparatus and the object’ has the same form as that of everyday statistics and is thus a probability distribution. This probability distribution refers to potentialities, only one of which is actually realized in any one trial. Opinions may differ on whether their treatment is any less vulnerable to criticisms such as those of Bell. To sum up, Gottfried and Yan’s book contains a vast amount of knowledge and understanding. As well as explaining the way in which quantum theory works, it attempts to illuminate fundamental aspects of the theory. A typical example is the ‘fable’ elaborated in Gottfried’s article in Nature cited above, that if Newton were shown Maxwell’s equations and the Lorentz force law, he could deduce the meaning of E and B, but if Maxwell were shown Schrödinger’s equation, he could not deduce the meaning of Psi. For use with a well-constructed course (and, of course, this is the avowed purpose of the book; a useful range of problems is provided for each chapter), or for the relative expert getting to grips with particular aspects of the subject or aiming for a deeper understanding, the book is certainly ideal. It might be suggested, though, that, even compared to the first edition, the isolated learner might find the wide range of topics, and the very large number of mathematical and conceptual techniques, introduced in necessarily limited space, somewhat overwhelming. The second book under consideration, that of Schwabl, contains ‘Advanced’ elements of quantum theory; it is designed for a course following on from one for which Gottfried and Yan, or Schwabl’s own `Quantum Mechanics' might be recommended. It is the second edition in English, and is a translation of the third German edition. It has a restricted range of general topics, and consists of three parts entitled `Nonrelativistic Many-Particle Systems', `Relativistic Wave Equations', and `Relativistic Fields'. Thus it studies in some depth areas of physics which are either dealt with in an introductory fashion, or not reached at all, by Gottfried and Yan. Despite its more advanced level, this book may actually be the more accessible to an isolated learner, because the various aspects are developed in an unhurried fashion; the author remarks that ‘the inclusion of all mathematical steps and full presentation of intermediate calculations ensures ease of understanding’. Many useful student problems are included. The presentation is said to be rigorous, but again this is a book for the physicist rather than the mathematician. The treatment of many-particle systems begins with a rather general introduction to second quantization, and then applies this formalism to spin-1/2 fermions and bosons. The study of fermions includes consideration of the Fermi sphere, the electron gas, and the Hartree--Fock equations for atoms; that of bosons includes Bose--Einstein condensation, Bogoliubov theory of the weakly interacting Bose gas, and a brief account of superfluidity. The last section of this part of the book investigates in detail the dynamics of many-particle systems on a microscopic quantum-mechanical basis using, in particular, the dynamical correlation functions. In the second part which considers relativistic wave equations, the Klein--Gordon and Dirac equations are derived, and the Lorentz covariance of the Dirac equation is established. The role of angular momentum in relativistic quantum mechanics is explained, as a preliminary to the study of the energy levels in a Coulomb potential using both the Klein--Gordon and Dirac equations, the latter being solved exactly for the hydrogen atom. For larger atoms, the Foldy--Wouthuysen transformation is explained, and also relativistic corrections and the Lamb shift. There is an interesting chapter on the physical interpretation of the Dirac equation, including such topics as the negative energy solutions, the Zitterbewegung and the Klein paradox. The last chapter in this part of the book is an extensive treatment of the symmetries and other properties of the Dirac equation, including the behaviour under rotation, translation, reflection, charge conjugation and time reversal. Helicity is explained, and the behaviour of zero-mass fermions is discussed; even though it now seems certain that neutrinos do not have zero-mass, this treatment provides a good approximation to their behaviour if they have high enough momenta. The last section on relativistic fields contains chapters on the quantization of relativistic fields, the free Klein--Gordon and Dirac fields, quantization of the radiation field, interacting fields and quantum electrodynamics, including the S matrix, Wick’s theorem and Feynman diagrams. Schwabl’s book would be excellent for those requiring a detailed presentation of the topics it includes, at a level of rigour appropriate to the physicist. It includes a substantial number of interesting problems. The third book under consideration, that by Gustafson and Sigal is very different from the others. In academic level, at least the initial sections may actually be slightly lower; the book covers a one-term course taken by senior undergraduates or junior graduate students in mathematics or physics, and the initial chapters are on basic topics, such as the physical background, basic dynamics, observables and the uncertainty principle. However the level of mathematical sophistication is far higher than in the other books. While the mathematical prerequisites are modest---real and complex analysis, elementary differential equations and preferably Lebesgue integration, a third of the book is made up of what are called mathematical supplements---on operator adjoints, the Fourier transform, tensor products, the trace and trace class operators, the Trotter product formula, operator determinants, the calculus of variations (a substantial treatment in a full chapter), spectral projections, and the projecting-out procedure. On the basis of these supplements, the level of mathematical sophistication and difficulty is increased substantially in the middle section of the book, where the topics considered are many-particle systems, density matrices, positive temperatures, the Feynman path integral, and quasi-classical analysis, and there is a final substantial step for the concluding chapters on resonances, an introduction to quantum field theory, and quantum electrodynamics of non-relativistic particles. A supplementary chapter contains an interesting approach to the remormalization group due to Bach, Fröhlich and Sigal himself. This book is well-written, and the topics discussed have been well thought-out. It would provide a useful approach to quantum theory for the mathematician, and would also provide access for the physicist to some mathematically advanced methods and topics, but the physicist would definitely have to be prepared to work hard at the mathematics required.

  20. Quantum mechanics without potential function

    SciTech Connect

    Alhaidari, A. D.; Ismail, M. E. H.

    2015-07-15

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

  1. Bohmian mechanics and quantum field theory.

    PubMed

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

    2004-08-27

    We discuss a recently proposed extension of Bohmian mechanics to quantum field theory. For more or less any regularized quantum field theory there is a corresponding theory of particle motion, which, in particular, ascribes trajectories to the electrons or whatever sort of particles the quantum field theory is about. Corresponding to the nonconservation of the particle number operator in the quantum field theory, the theory describes explicit creation and annihilation events: the world lines for the particles can begin and end. PMID:15447078

  2. Quantum mechanics: A new chapter?

    NASA Astrophysics Data System (ADS)

    Hofer, Werner A.

    2012-12-01

    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 Grössing 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.

  3. Kindergarten Quantum Mechanics: Lecture Notes

    SciTech Connect

    Coecke, Bob

    2006-01-04

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

  4. Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations?

    NASA Astrophysics Data System (ADS)

    Wang, BinBin; Wang, FengChao; Zhao, YaPu

    2012-06-01

    In this paper, the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation. The process of MC formation and the effects of temperature, strain rate and size were studied extensively. The tensile process can be divided to be five stages and the ZnO diatomic chain (DC) can be found. The MD results show that most atoms in MC came from the original surface of ZnO nanowires (NWs). Temperature and strain rate are two important factors affecting the process, and both high temperature and low strain rate in a certain range would be beneficial to the formation of DC. Moreover, the effects of strain rate and temperature could attribute to the Arrhenius model and the energy release mechanism. Furthermore, multi-shell structure was found for the samples under tensile strain and the layer-layer distance was about 3 Å. Our studies based on density functional theory showed that the most stable structure of ZnO DC was confirmed to be linear, and the I-V curve was also got using ATK.

  5. Relativity of representations in quantum mechanics

    NASA Astrophysics Data System (ADS)

    de la Torre, A. C.

    2002-03-01

    Only the position representation is used in introductory quantum mechanics and the momentum representation is not usually presented until advanced undergraduate courses. To emphasize the relativity of the representations of the abstract formulation of quantum mechanics, two examples of representations related to the operators αX+(1-α)P and 1/2(XP+PX) are presented.

  6. Pseudospectra in non-Hermitian quantum mechanics

    NASA Astrophysics Data System (ADS)

    Krejčiřík, D.; Siegl, P.; Tater, M.; Viola, J.

    2015-10-01

    We propose giving the mathematical concept of the pseudospectrum a central role in quantum mechanics with non-Hermitian operators. We relate pseudospectral properties to quasi-Hermiticity, similarity to self-adjoint operators, and basis properties of eigenfunctions. The abstract results are illustrated by unexpected wild properties of operators familiar from PT -symmetric quantum mechanics.

  7. Quantum Mechanics with a Little Less Mystery

    ERIC Educational Resources Information Center

    Cropper, William H.

    1969-01-01

    Suggests the "route of the inquiring mind in presenting the esoteric quantum mechanical postulates and concepts in an understandable form. Explains that the quantum mechanical postulates are but useful mathematical forms to express thebroader principles of superposition and correspondence. Briefly describes some of the features which makes the…

  8. Polymer quantum mechanics and its continuum limit

    SciTech Connect

    Corichi, Alejandro; Vukasinac, Tatjana; Zapata, Jose A.

    2007-08-15

    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.

  9. Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study.

    PubMed

    Voityuk, Alexander A

    2008-03-21

    The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the pi stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15 ns MD trajectories for several DNA oligomers, we calculate the average coupling squares V(2) and the energies of basepair triplets XG(+)Y and XA(+)Y, where X, Y=G, A, T, and C. For each of the 32 systems, 15,000 conformations separated by 1 ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B-DNA structure and show that in several important cases the couplings calculated for the idealized B-DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, approximately 0.07 eV, while the interstrand couplings are quite different. The energies of hole states G(+) and A(+) in the stack depend on the nature of the neighboring pairs. The XG(+)Y are by 0.5 eV more stable than XA(+)Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA. PMID:18361616

  10. Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach

    PubMed Central

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

    2015-01-01

    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

  11. Quantum Mechanical Models Of The Fermi Shuttle

    SciTech Connect

    Sternberg, James

    2011-06-01

    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 orbits. In reality such collisions belong to the realm of quantum mechanics, however. In this paper we discuss several purely quantum mechanical calculations which can produce the Fermi shuttle. Being quantum mechanical in nature, these calculations produce these features by wave interference, rather than by classical orbits.

  12. Causal structure in categorical quantum mechanics

    NASA Astrophysics Data System (ADS)

    Lal, Raymond Ashwin

    Categorical quantum mechanics is a way of formalising the structural features of quantum theory using category theory. It uses compound systems as the primitive notion, which is formalised by using symmetric monoidal categories. This leads to an elegant formalism for describing quantum protocols such as quantum teleportation. In particular, categorical quantum mechanics provides a graphical calculus that exposes the information flow of such protocols in an intuitive way. However, the graphical calculus also reveals surprising features of these protocols; for example, in the quantum teleportation protocol, information appears to flow `backwards-in-time'. This leads to question of how causal structure can be described within categorical quantum mechanics, and how this might lead to insight regarding the structural compatibility between quantum theory and relativity. This thesis is concerned with the project of formalising causal structure in categorical quantum mechanics. We begin by studying an abstract view of Bell-type experiments, as described by `no-signalling boxes', and we show that under time-reversal no-signalling boxes generically become signalling. This conflicts with the underlying symmetry of relativistic causal structure. This leads us to consider the framework of categorical quantum mechanics from the perspective of relativistic causal structure. We derive the properties that a symmetric monoidal category must satisfy in order to describe systems in such a background causal structure. We use these properties to define a new type of category, and this provides a formal framework for describing protocols in spacetime. We explore this new structure, showing how it leads to an understanding of the counter-intuitive information flow of protocols in categorical quantum mechanics. We then find that the formal properties of our new structure are naturally related to axioms for reconstructing quantum theory, and we show how a reconstruction scheme based on purification can be formalised using the structures of categorical quantum mechanics. Finally, we discuss the philosophical aspects of using category theory to describe fundamental physics. We consider a recent argument that category-theoretic formulations of physics, such as categorical quantum mechanics, can be used to support a variant of structural realism. We argue against this claim. The work of this thesis suggests instead that the philosophy of categorical quantum mechanics is subtler than either operationalism or realism.

  13. Emergence of classical theories from quantum mechanics

    NASA Astrophysics Data System (ADS)

    Hájíček, P.

    2012-05-01

    Three problems stand in the way of deriving classical theories from quantum mechanics: those of realist interpretation, of classical properties and of quantum measurement. Recently, we have identified some tacit assumptions that lie at the roots of these problems. Thus, a realist interpretation is hindered by the assumption that the only properties of quantum systems are values of observables. If one simply postulates the properties to be objective that are uniquely defined by preparation then all difficulties disappear. As for classical properties, the wrong assumption is that there are arbitrarily sharp classical trajectories. It turns out that fuzzy classical trajectories can be obtained from quantum mechanics by taking the limit of high entropy. Finally, standard quantum mechanics implies that any registration on a quantum system is disturbed by all quantum systems of the same kind existing somewhere in the universe. If one works out systematically how quantum mechanics must be corrected so that there is no such disturbance, one finds a new interpretation of von Neumann's "first kind of dynamics", and so a new way to a solution of the quantum measurement problem. The present paper gives a very short review of this work.

  14. Consecutive Measurements in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Glick, Jennifer R.; Adami, Christoph

    The physics of quantum measurement still continues to puzzle with no resolution in sight between competing interpretations, in particular because no interpretation has so far produced predictions that would be falsifiable via experiment. Here we present an analysis of consecutive projective measurements performed on a quantum state using quantum information theory, where the entanglement between the quantum system and a measuring device is explicitly taken into account, and where the consecutive measurements increase the joint Hilbert space while the wavefunction of the joint system never collapses. Using this relative-state formalism we rederive well-known results for the pairwise correlation between any two measurement devices, but show that considering the joint as well as conditional entropy of three devices reveals a difference between the collapse and no-collapse pictures of quantum measurement that is experimentally testable. This research was funded by a Michigan State University Enrichment Fellowship.

  15. The transactional interpretation of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Cramer, John G.

    1986-07-01

    The interpretational problems of quantum mechanics are considered. The way in which the standard Copenhagen interpretation of quantum mechanics deals with these problems is reviewed. A new interpretation of the formalism of quantum mechanics, the transactional interpretation, is presented. The basic element of this interpretation is the transaction describing a quantum event as an exchange of advanced and retarded waves, as implied by the work of Wheeler and Feynman, Dirac, and others. The transactional interpretation is explicitly nonlocal and thereby consistent with recent tests of the Bell inequality, yet is relativistically invariant and fully causal. A detailed comparison of the transactional and Copenhagen interpretations is made in the context of well-known quantum-mechanical Gedankenexperimente and "paradoxes." The transactional interpretation permits quantum-mechanical wave functions to be interpreted as real waves physically present in space rather than as "mathematical representations of knowledge" as in the Copenhagen interpretation. The transactional interpretation is shown to provide insight into the complex character of the quantum-mechanical state vector and the mechanism associated with its "collapse." It also leads in a natural way to justification of the Heisenberg uncertainty principle and the Born probability law (P=ψψ*), basic elements of the Copenhagen interpretation.

  16. Strange Bedfellows: Quantum Mechanics and Data Mining

    SciTech Connect

    Weinstein, Marvin; /SLAC

    2009-12-16

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

  17. Quantum Mechanics for Security Related Tasks

    NASA Astrophysics Data System (ADS)

    Sheikholeslam, Seyed Arash

    This thesis considers the use of quantum mechanics for information security related tasks. Two secure quantum bit commitment protocols are introduced and the security of the protocols against attackers is discussed. The use of quantum entanglement breaking channels for making a protocol secure is considered and some security bounds are given. Entanglement measurement in multipartite systems and a universal entanglement measure are also introduced and discussed.

  18. Consistency of PT-symmetric quantum mechanics

    NASA Astrophysics Data System (ADS)

    Brody, Dorje C.

    2016-03-01

    In recent reports, suggestions have been put forward to the effect that parity and time-reversal (PT) symmetry in quantum mechanics is incompatible with causality. It is shown here, in contrast, that PT-symmetric quantum mechanics is fully consistent with standard quantum mechanics. This follows from the surprising fact that the much-discussed metric operator on Hilbert space is not physically observable. In particular, for closed quantum systems in finite dimensions there is no statistical test that one can perform on the outcomes of measurements to determine whether the Hamiltonian is Hermitian in the conventional sense, or PT-symmetric—the two theories are indistinguishable. Nontrivial physical effects arising as a consequence of PT symmetry are expected to be observed, nevertheless, for open quantum systems with balanced gain and loss.

  19. Quantum mechanics and the generalized uncertainty principle

    SciTech Connect

    Bang, Jang Young; Berger, Micheal S.

    2006-12-15

    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.

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

    PubMed Central

    Řezáč, Jan; Hobza, Pavel; Harris, Sarah A.

    2010-01-01

    Abstract 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 basepairs, just as well as these force fields describe relaxed DNA conformations. The molecular-dynamics simulations indicate that the force-induced melting pathway is sequence-dependent and is influenced by the availability of noncanonical hydrogen-bond interactions that can assist the disassociation of the DNA basepairs. The biological implications of these results are discussed. PMID:20074515

  1. A Reconstruction of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Kochen, Simon

    2015-05-01

    We show that exactly the same intuitively plausible definitions of state, observable, symmetry, dynamics, and compound systems of the classical Boolean structure of intrinsic properties of systems lead, when applied to the structure of extrinsic, relational quantum properties, to the standard quantum formalism, including the Schrödinger equation and the von Neumann-Lüders Projection Rule. This approach is then applied to resolving the paradoxes and difficulties of the orthodox interpretation.

  2. Mechanical equivalent of quantum heat engines.

    PubMed

    Arnaud, Jacques; Chusseau, Laurent; Philippe, Fabrice

    2008-06-01

    Quantum heat engines employ as working agents multilevel systems instead of classical gases. We show that under some conditions quantum heat engines are equivalent to a series of reservoirs at different altitudes containing balls of various weights. A cycle consists of picking up at random a ball from one reservoir and carrying it to the next, thereby performing or absorbing some work. In particular, quantum heat engines, employing two-level atoms as working agents, are modeled by reservoirs containing balls of weight 0 or 1. The mechanical model helps us prove that the maximum efficiency of quantum heat engines is the Carnot efficiency. Heat pumps and negative temperatures are considered. PMID:18643212

  3. Quantum mechanical stabilization of Minkowski signature wormholes

    SciTech Connect

    Visser, M.

    1989-05-19

    When one attempts to construct classical wormholes in Minkowski signature Lorentzian spacetimes violations of both the weak energy hypothesis and averaged weak energy hypothesis are encountered. Since the weak energy hypothesis is experimentally known to be violated quantum mechanically, this suggests that a quantum mechanical analysis of Minkowski signature wormholes is in order. In this note I perform a minisuperspace analysis of a simple class of Minkowski signature wormholes. By solving the Wheeler-de Witt equation for pure Einstein gravity on this minisuperspace the quantum mechanical wave function of the wormhole is obtained in closed form. The wormhole is shown to be quantum mechanically stabilized with an average radius of order the Planck length. 8 refs.

  4. Quantum mechanical streamlines. I - Square potential barrier

    NASA Technical Reports Server (NTRS)

    Hirschfelder, J. O.; Christoph, A. C.; Palke, W. E.

    1974-01-01

    Exact numerical calculations are made for scattering of quantum mechanical particles hitting a square two-dimensional potential barrier (an exact analog of the Goos-Haenchen optical experiments). Quantum mechanical streamlines are plotted and found to be smooth and continuous, to have continuous first derivatives even through the classical forbidden region, and to form quantized vortices around each of the nodal points. A comparison is made between the present numerical calculations and the stationary wave approximation, and good agreement is found between both the Goos-Haenchen shifts and the reflection coefficients. The time-independent Schroedinger equation for real wavefunctions is reduced to solving a nonlinear first-order partial differential equation, leading to a generalization of the Prager-Hirschfelder perturbation scheme. Implications of the hydrodynamical formulation of quantum mechanics are discussed, and cases are cited where quantum and classical mechanical motions are identical.

  5. Supersymmetric q-deformed quantum mechanics

    SciTech Connect

    Traikia, M. H.; Mebarki, N.

    2012-06-27

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

  6. Quantum mechanics: Thought experiments made real

    NASA Astrophysics Data System (ADS)

    Martín, Fernando

    2015-02-01

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

  7. Fundamental Quantum Mechanics--A Graphic Presentation

    ERIC Educational Resources Information Center

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

    1977-01-01

    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)

  8. Uncertainty in quantum mechanics: faith or fantasy?

    PubMed

    Penrose, Roger

    2011-12-13

    The word 'uncertainty', in the context of quantum mechanics, usually evokes an impression of an essential unknowability of what might actually be going on at the quantum level of activity, as is made explicit in Heisenberg's uncertainty principle, and in the fact that the theory normally provides only probabilities for the results of quantum measurement. These issues limit our ultimate understanding of the behaviour of things, if we take quantum mechanics to represent an absolute truth. But they do not cause us to put that very 'truth' into question. This article addresses the issue of quantum 'uncertainty' from a different perspective, raising the question of whether this term might be applied to the theory itself, despite its unrefuted huge success over an enormously diverse range of observed phenomena. There are, indeed, seeming internal contradictions in the theory that lead us to infer that a total faith in it at all levels of scale leads us to almost fantastical implications. PMID:22042902

  9. Macroscopic quantum mechanics in a classical spacetime.

    PubMed

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

    2013-04-26

    We apply the many-particle Schrödinger-Newton equation, which describes the coevolution of a many-particle quantum wave function and a classical space-time geometry, to macroscopic mechanical objects. By averaging over motions of the objects' internal degrees of freedom, we obtain an effective Schrödinger-Newton equation for their centers of mass, which can be monitored and manipulated at quantum levels by state-of-the-art optomechanics experiments. For a single macroscopic object moving quantum mechanically within a harmonic potential well, its quantum uncertainty is found to evolve at a frequency different from its classical eigenfrequency-with a difference that depends on the internal structure of the object-and can be observable using current technology. For several objects, the Schrödinger-Newton equation predicts semiclassical motions just like Newtonian physics, yet quantum uncertainty cannot be transferred from one object to another. PMID:23679686

  10. Macroscopic Quantum Mechanics, Tunnelling, and Classical Gravity

    NASA Astrophysics Data System (ADS)

    Good, Deborah C.; McLain, Marie A. P.; Carr, Lincoln D.

    2014-03-01

    Macroscopic quantum mechanics is an active area of experimental research, which could benefit from understanding the effects of gravitational interactions in tunnelling. The Schrödinger-Newton equation is one method for describing Newtonian gravitational interactions in quantum mechanics. While the Schrödinger-Newton equation has been thoroughly described for the single-particle case, there are still open questions in the many-body case. Therefore, we investigate semi-classical solutions to the Schrödinger-Newton equation for the many-body quantum tunnelling case using a variational-WKB method.

  11. Conformal quantum mechanics and holographic quench

    NASA Astrophysics Data System (ADS)

    Järvelä, Jarkko; Keränen, Ville; Keski-Vakkuri, Esko

    2016-02-01

    Recently, there has been much interest in holographic computations of two-point nonequilibrium Green functions from anti-de Sitter- (AdS-)Vaidya backgrounds. In the strongly coupled quantum field theory on the boundary, the dual interpretation of the background is an equilibration process called a holographic quench. The two-dimensional AdS-Vaidya spacetime is a special case, dual to conformal quantum mechanics. We study how the quench is incorporated into a Hamiltonian H +θ (t )Δ H and into correlation functions. With the help of recent work on correlation functions in conformal quantum mechanics, we first rederive the known two-point functions, and then compute nonequilibrium three- and four-point functions. We also compute the three-point function Witten diagram in the two-dimensional AdS-Vaidya background, and find agreement with the conformal quantum mechanics result.

  12. A "Bit" of Quantum Mechanics

    ERIC Educational Resources Information Center

    Oss, Stefano; Rosi, Tommaso

    2015-01-01

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

  13. A "Bit" of Quantum Mechanics

    ERIC Educational Resources Information Center

    Oss, Stefano; Rosi, Tommaso

    2015-01-01

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

  14. On reconciling quantum mechanics and local realism

    NASA Astrophysics Data System (ADS)

    Graft, Donald A.

    2013-10-01

    Accepting nonlocal quantum correlations requires us to reject special relativity and/or probability theory. We can retain both by revising our interpretation of quantum mechanics regarding the handling of separated systems, as quantum mechanics conflicts with local realism only in its treatment of separated systems. We cannot use the joint probability formula for cases of separated measurements. We use the marginals (partial traces) together with whatever priors we have from an understanding of the system. This program can reconcile quantum mechanics with local realism. An apparent obstacle to this program is the experimental evidence, but we argue that the experiments have been misinterpreted, and that when correctly interpreted they confirm local realism. We describe a local realistic account of one important Einstein-Poldosky-Rosen-Bohm (EPRB) experiment (Weihs et al6) that claims to demonstrate nonlocal entanglement. We present a local realistic system (experiment) that can be calibrated into both quantum and classical correlation domains via adjustment of parameters (`hidden variables') of the apparatus. Weihs incorrectly dismisses these parameters as uncritical. Nonlocal entanglement is seen to be an error. The rest of quantum mechanics remains intact, and remains highly valued as a powerful probability calculus for observables. Freed from the incoherent idea of nonlocal entanglement, we can leverage powerful classical ideas, such as semiclassical radiation theory, stochastic dynamics, classical noncommutativity/contextuality, measurement effects on state, etc., to augment or complement quantum mechanics. When properly interpreted and applied, quantum mechanics lives in peaceful harmony with the local realist conception, and both perspectives offer useful paradigms for describing systems.

  15. Testing quantum mechanics and quantum gravity with cavity optomechanics

    NASA Astrophysics Data System (ADS)

    Vitali, David

    Cavity optomechanical setups represents a promising platform for testing quantum mechanics and its validity at a macroscopic scale. Here we present two different examples. We first show the result of an experiment which, by a high sensitive measurement of the free evolution of the nanomechanical resonator probed by an optical field, has improved by many orders of magnitude the bounds on commutator deformation parameters which characterize a wide class of approaches to quantum gravity. In the second case we propose an experiment able to discriminate unambiguously collapse models, postulating the existence of intrinsic noise which modifies quantum mechanics and is responsible for the emergence of macroscopic classicality, from standard environmental sources of decoherence. In particular, we show that the stationary state of a trapped nanosphere is particularly sensitive, under specific experimental conditions, to the interplay between the cavity size, the trapping frequency and the momentum diffusion induced by the collapse models, allowing to detect them even in the presence of standard environmental noises.

  16. Measurements and mathematical formalism of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Slavnov, D. A.

    2007-03-01

    A scheme for constructing quantum mechanics is given that does not have Hilbert space and linear operators as its basic elements. Instead, a version of algebraic approach is considered. Elements of a noncommutative algebra (observables) and functionals on this algebra (elementary states) associated with results of single measurements are used as primary components of the scheme. On the one hand, it is possible to use within the scheme the formalism of the standard (Kolmogorov) probability theory, and, on the other hand, it is possible to reproduce the mathematical formalism of standard quantum mechanics, and to study the limits of its applicability. A short outline is given of the necessary material from the theory of algebras and probability theory. It is described how the mathematical scheme of the paper agrees with the theory of quantum measurements, and avoids quantum paradoxes.

  17. Optimal guidance law in quantum mechanics

    SciTech Connect

    Yang, Ciann-Dong Cheng, Lieh-Lieh

    2013-11-15

    Following de Broglie’s idea of a pilot wave, this paper treats quantum mechanics as a problem of stochastic optimal guidance law design. The guidance scenario considered in the quantum world is that an electron is the flight vehicle to be guided and its accompanying pilot wave is the guidance law to be designed so as to guide the electron to a random target driven by the Wiener process, while minimizing a cost-to-go function. After solving the stochastic optimal guidance problem by differential dynamic programming, we point out that the optimal pilot wave guiding the particle’s motion is just the wavefunction Ψ(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex state–space dynamics for Ψ(t,x), from which quantum operators emerge naturally. Quantum trajectories under the action of the optimal guidance law are solved and their statistical distribution is shown to coincide with the prediction of the probability density function Ψ{sup ∗}Ψ. -- Highlights: •Treating quantum mechanics as a pursuit-evasion game. •Reveal an interesting analogy between guided flight motion and guided quantum motion. •Solve optimal quantum guidance problem by dynamic programming. •Gives a formal proof of de Broglie–Bohm’s idea of a pilot wave. •The optimal pilot wave is shown to be a wavefunction solved from Schrödinger equation.

  18. Testing the limits of quantum mechanical superpositions

    NASA Astrophysics Data System (ADS)

    Arndt, Markus; Hornberger, Klaus

    2014-04-01

    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 past decades inspires hope that this debate may be settled by table-top experiments.

  19. Improving students' understanding of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Singh, Chandralekha

    2011-03-01

    Learning quantum mechanics is especially challenging, in part due to the abstract nature of the subject. We have been conducting investigations of the difficulties that students have in learning quantum mechanics. To help improve student understanding of quantum concepts, we are developing quantum interactive learning tutorials (QuILTs) as well as tools for peer-instruction. The goal of QuILTs and peer-instruction tools is to actively engage students in the learning process and to help them build links between the formalism and the conceptual aspects of quantum physics without compromising the technical content. They focus on helping students integrate qualitative and quantitative understanding, confront and resolve their misconceptions and difficulties, and discriminate between concepts that are often confused. In this talk, I will give examples from my research in physics education of how students' prior knowledge relevant for quantum mechanics can be assessed, and how learning tools can be designed to help students develop a robust knowledge structure and critical thinking skills. Supported by the National Science Foundation.

  20. Quantum Mechanics, Spacetime Locality, and Gravity

    NASA Astrophysics Data System (ADS)

    Nomura, Yasunori

    2013-08-01

    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.

  1. Quantum mechanics on York slices

    NASA Astrophysics Data System (ADS)

    Roser, Philipp

    2016-03-01

    For some time the York time parameter has been identified as a candidate for a physically meaningful time in cosmology. An associated Hamiltonian may be found by solving the Hamiltonian constraint for the momentum conjugate to the York time variable, although an explicit solution can only be found in highly symmetric cases. The Poisson structure of the remaining variables is not canonical. Here we quantise this dynamics in an anisotropic minisuperspace model via a natural extension of canonical quantisation. The resulting quantum theory has no momentum representation. Instead the position basis takes a fundamental role. We illustrate how the quantum theory and the modified representation of its momentum operators lead to a consistent theory in the presence of the constraints that arose during the Hamiltonian reduction. The quantised reduced Hamiltonian is Hermitian, although the momentum operators are not, the causes and implications of which we discuss. We are able to solve for the eigenspectrum of the Hamiltonian. Finally we discuss how far the results of this model extend to the general non-homogeneous case, in particular perturbation theory with York time.

  2. Sticky Spheres in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Penrose, M. D.; Penrose, O.; Stell, G.

    For a 3-dimensional system of hard spheres of diameter D and mass m with an added attractive square-well two-body interaction of width a and depth ɛ, let BD, a denote the quantum second virial coefficient. Let BD denote the quantum second virial coefficient for hard spheres of diameter D without the added attractive interaction. We show that in the limit a → 0 at constant α: = ℰma2/(2ħ2) with α < π2/8, \\[ B_{D, a} =B_D -a \\left(\\frac{\\tan\\surd (2\\alpha)}{\\surd (2\\alpha)} -1\\right) \\frac{d}{dD} B_D +o (a) . \\] The result is true equally for Boltzmann, Bose and Fermi statistics. The method of proof uses the mathematics of Brownian motion. For α > π2/8, we argue that the gaseous phase disappears in the limit a → 0, so that the second virial coefficient becomes irrelevant.

  3. Multichannel framework for singular quantum mechanics

    SciTech Connect

    Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; García Canal, Carlos A.; Ordóñez, Carlos R.

    2014-01-15

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

  4. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation.

    PubMed

    Suardíaz, Reynier; Jambrina, Pablo G; Masgrau, Laura; González-Lafont, Àngels; Rosta, Edina; Lluch, José M

    2016-04-12

    Lipoxygenases (LOXs) are a family of enzymes involved in the biosynthesis of several lipid mediators. In the case of human 15-LOX, the 15-LOX-1 and 15-LOX-2 isoforms show slightly different reaction regiospecificity and substrate specificity, indicating that substrate binding and recognition may be different, a fact that could be related to their different biological role. Here, we have used long molecular dynamics simulations, QM(DFT)/MM potential energy and free energy calculations (using the newly developed DHAM method), to investigate the binding mode of the arachidonic acid (AA) substrate into 15-LOX-2 and the rate-limiting hydrogen-abstraction reaction 15-LOX-2 catalyzes. Our results strongly indicate that hydrogen abstraction from C13 in 15-LOX-2 is only consistent with the "tail-first" orientation of AA, with its carboxylate group interacting with Arg429, and that only the pro-S H13 hydrogen will be abstracted (being the pro-R H13 and H10 too far from the acceptor oxygen atom). At the B3LYP/6-31G(d) level the potential and free energy barriers for the pro-S H13 abstraction of AA by 15-LOX-2 are 18.0 and 18.6 kcal/mol, respectively. To analyze the kinetics of the hydrogen abstraction process, we determined a Markov model corresponding to the unbiased simulations along the state-discretized reaction coordinate. The calculated rates based on the second largest eigenvalue of the Markov matrices agree well with experimental measurements, and also provide the means to directly determine the pre-exponential factor for the reaction by comparing with the free energy barrier height. Our calculated pre-exponential factor is close to the value of kBT/h. On the other hand, our results suggest that the spin inversion of the complete system (including the O2 molecule) that is required to happen at some point along the full process to lead to the final hydroperoxide product, is likely to take place during the hydrogen transfer, which is a proton coupled electron transfer. Overall, a different binding mode from the one accepted for 15-LOX-1 is proposed, which provides a molecular basis for 15-LOX-2 exclusive 15-HPETE production in front of the double (although highly 15-) 12/15 regiospecificity of 15-LOX-1. Understanding how these different isoenzymes achieve their regiospecificity is expected to help in specific inhibitor design. PMID:26918937

  5. Statistical mechanics based on fractional classical and quantum mechanics

    SciTech Connect

    Korichi, Z.; Meftah, M. T.

    2014-03-15

    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.

  6. Space and time from quantum mechanics

    NASA Astrophysics Data System (ADS)

    Chew, G. F.

    1992-09-01

    Classical mechanics historically preceded quantum mechanics and thus far has not been displaced from primary status; the path to construction of quantum theory has remained rooted in classical ideas about objective reality within space and time. Use of a less correct theory as underpinning for a more correct theory not only is unaesthetic but has spawned the perplexing and never-resolved puzzle of measurement. A growing number of physicist-philosophers torture themselves these days over the collapse of the quantum-mechanical state vector when measurement is performed. Additionally, the pointlike structure of the spacetime manifold underlying local classical fields has endowed quantum theory with mathematical dilemmas. It has been proposed by Gell-Mann and Hartle that objectively-realistic ideas such as measurement may lack a priori status, the predominantly classical present universe having evolved as a relic of the big bang. Other authors have suggested that spacetime itself need not be a priori but may stem from quantum mechanics. Haag has written recently that spacetime without (quantum) events is probably a meaningless concept. Henry Stapp and I have for several years been exploring a simple quantum system devoid of classical underpinning, even spacetime, but admitting within the Hilbert space a special Lie-group-related category of vector known as a coherent state. Groups unitarily representable in our Hilbert space include the Poincare group, which relates to 3 + 1 spacetime. Coherent states generally are labeled by parameters associated with unitary group representations, and it has long been recognized that when such parameters become large a classical objective interpretation may result. Stapp and I have been attempting to understand space and time via large coherent-state parameters. Six years ago I presented to this gathering a preliminary report on our enterprise; in this paper I provide an update.

  7. Space and time from quantum mechanics

    SciTech Connect

    Chew, G.F.

    1992-09-16

    Classical mechanics historically preceded quantum mechanics and thus far has not been displaced from primary status; the path to construction of quantum theory has remained rooted in classical ideas about objective reality within space and time. Use of a less correct theory as underpinning for a more correct theory not only is unaesthetic but has spawned the perplexing and never-resolved puzzle of measurement. A growing number of physicist-philosophers torture themselves these days over collapse of the quantum-mechanical state vector when measurement is performed. Additionally, pointlike structure of the spacetime manifold underlying local classical fields has endowed quantum theory with mathematical dilemmas. It has been proposed by Gell-Mann and Hartle that objectively-realistic ideas such as measurement may lack a priori status, the predominantly classical present universe having evolved as a relic of the big bang. Other authors have suggested that spacetime itself need not be a priori but may stem from quantum mechanics. Haag has written recently that spacetime without (quantum) events is probably a meaningless concept. Henry Stapp and I have for several years been exploring a simple quantum system devoid of classical underpinning, even spacetime, but admitting within the Hilbert space a special Lie-group-related category of vector known as coherent state. Groups unitarily representable in our Hilbert space include the Poincare group, which relates to 3 + 1 spacetime. Coherent states generally are labeled by parameters associated with unitary group representations, and it has long been recognized that when such parameters become large a classical objective interpretation may result. Stapp and I have been attempting to understand space and time via large coherent-state parameters. Six years ago I presented to this gathering a preliminary report on our enterprise; in this paper I provide an update.

  8. Two basic Uncertainty Relations in Quantum Mechanics

    SciTech Connect

    Angelow, Andrey

    2011-04-07

    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.

  9. A new introductory quantum mechanics curriculum

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Grössing, Gerhard

    2015-10-01

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

  11. Euclidean formulation of relativistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Kopp, P.; Polyzou, W. N.

    2012-01-01

    In this paper, we discuss a formulation of relativistic quantum mechanics that uses model Euclidean Green functions or their generating functional as input. This formalism has a close relation to quantum field theory, but as a theory of linear operators on a Hilbert space, it has the advantages of quantum mechanics. One interesting feature of this approach is that matrix elements of operators in normalizable states on the physical Hilbert space can be calculated directly using the Euclidean Green functions without performing an analytic continuation. The formalism is summarized in this paper. We discuss the motivation, advantages, and difficulties in using this formalism. We discuss how to compute bound states, scattering cross sections, and finite Poincar transformations without using analytic continuation. A toy model is used to demonstrate how matrix elements of e-?H in normalizable states can be used to construct sharp-momentum transition-matrix elements.

  12. Differentiable-path integrals in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Koch, Benjamin; Reyes, Ignacio

    2015-06-01

    A method is presented which restricts the space of paths entering the path integral of quantum mechanics to subspaces of Cα, by only allowing paths which possess at least α derivatives. The method introduces two external parameters, and induces the appearance of a particular time scale ɛD such that for time intervals longer than ɛD the model behaves as usual quantum mechanics. However, for time scales smaller than ɛD, modifications to standard formulation of quantum theory occur. This restriction renders convergent some quantities which are usually divergent in the time-continuum limit ɛ → 0. We illustrate the model by computing several meaningful physical quantities such as the mean square velocity , the canonical commutator, the Schrödinger equation and the energy levels of the harmonic oscillator. It is shown that an adequate choice of the parameters introduced makes the evolution unitary.

  13. The geometric semantics of algebraic quantum mechanics.

    PubMed

    Cruz Morales, John Alexander; Zilber, Boris

    2015-08-01

    In this paper, we will present an ongoing project that aims to use model theory as a suitable mathematical setting for studying the formalism of quantum mechanics. We argue that this approach provides a geometric semantics for such a formalism by means of establishing a (non-commutative) duality between certain algebraic and geometric objects. PMID:26124252

  14. 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...

  15. Comparison of Classical and Quantum Mechanical Uncertainties.

    ERIC Educational Resources Information Center

    Peslak, John, Jr.

    1979-01-01

    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)

  16. Can quantum mechanics fool the cosmic censor?

    SciTech Connect

    Matsas, G. E. A.; Silva, A. R. R. da; Richartz, M.; Saa, A.; Vanzella, D. A. T.

    2009-05-15

    We revisit the mechanism for violating the weak cosmic-censorship conjecture (WCCC) by overspinning a nearly-extreme charged black hole. The mechanism consists of an incoming massless neutral scalar particle, with low energy and large angular momentum, tunneling into the hole. We investigate the effect of the large angular momentum of the incoming particle on the background geometry and address recent claims that such a backreaction would invalidate the mechanism. We show that the large angular momentum of the incident particle does not constitute an obvious impediment to the success of the overspinning quantum mechanism, although the induced backreaction turns out to be essential to restoring the validity of the WCCC in the classical regime. These results seem to endorse the view that the 'cosmic censor' may be oblivious to processes involving quantum effects.

  17. Time and the foundations of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Pashby, Thomas

    Quantum mechanics has provided philosophers of science with many counterintuitive insights and interpretive puzzles, but little has been written about the role that time plays in the theory. One reason for this is the celebrated argument of Wolfgang Pauli against the inclusion of time as an observable of the theory, which has been seen as a demonstration that time may only enter the theory as a classical parameter. Against this orthodoxy I argue that there are good reasons to expect certain kinds of `time observables' to find a representation within quantum theory, including clock operators (which provide the means to measure the passage of time) and event time operators, which provide predictions for the time at which a particular event occurs, such as the appearance of a dot on a luminescent screen. I contend that these time operators deserve full status as observables of the theory, and on re ection provide a uniquely compelling reason to expand the set of observables allowed by the standard formalism of quantum mechanics. In addition, I provide a novel association of event time operators with conditional probabilities, and propose a temporally extended form of quantum theory to better accommodate the time of an event as an observable quantity. This leads to a proposal to interpret quantum theory within an event ontology, inspired by Bertrand Russell's Analysis of Matter. On this basis I mount a defense of Russell's relational theory of time against a recent attack.

  18. Quantum mechanical studies of carbon structures

    SciTech Connect

    Bartelt, Norman Charles; Ward, Donald; Zhou, Xiaowang; Foster, Michael E.; Schultz, Peter A.; Wang, Bryan M.; McCarty, Kevin F.

    2015-10-01

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

  19. Quantum Mechanics and the Interpretation Problem

    NASA Astrophysics Data System (ADS)

    Lonney, Lawrence William, Jr.

    1990-01-01

    Although many well articulated approaches to theory choice exist, no general approach to interpretation choice is available. This lacking is particularly troublesome for quantum mechanics because its mathematical formalism is associated with many well-developed interpretations. The lack of a method for choosing among the various interpretations of quantum mechanics has motivated the construction of this dissertation. The search for an appropriate method focuses on two areas: attempts to establish the superiority of one particular interpretation of quantum mechanics over another and general methods for choosing one theory over another. Regarding the former area, two attempts to choose the Statistical Ensemble interpretation of quantum mechanics over the Copenhagen interpretation are analyzed. One of these is authored by L. E. Ballentine and the other by J. L. Park. The conclusion of this analysis is that both attempts did not succeed and a general approach to interpretation choice could not be extracted from either. The desired approach was eventually found in one of the general methods for choosing among theories. The essential element of this approach to interpretation choice lies in the recognition that each interpretation contains the seed of a unique research program. If the program is cultivated, it can eventually be judged relative to others which have sprouted from the same theory. The criteria for such a judgment are contained in the Methodology of Scientific Research Programmes approach to theory choice. This method is applied to the Statistical Ensemble and Copenhagen interpretations of quantum mechanics. Even though it did not result in an immediate choice between the two, it did provide guidance for identifying what is needed to make such a choice.

  20. A Primer on Resonances in Quantum Mechanics

    SciTech Connect

    Rosas-Ortiz, Oscar; Fernandez-Garcia, Nicolas; Cruz y Cruz, Sara

    2008-11-13

    After a pedagogical introduction to the concept of resonance in classical and quantum mechanics, some interesting applications are discussed. The subject includes resonances occurring as one of the effects of radiative reaction, the resonances involved in the refraction of electromagnetic waves by a medium with a complex refractive index, and quantum decaying systems described in terms of resonant states of the energy (Gamow-Siegert functions). Some useful mathematical approaches like the Fourier transform, the complex scaling method and the Darboux transformation are also reviewed.

  1. Quantum mechanical coherence, resonance, and mind

    SciTech Connect

    Stapp, H.P.

    1995-03-26

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

  2. The emergent Copenhagen interpretation of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Hollowood, Timothy J.

    2014-05-01

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

  3. Emergence of quantum mechanics from a sub-quantum statistical mechanics

    NASA Astrophysics Data System (ADS)

    Grössing, Gerhard

    2014-07-01

    A research program within the scope of theories on "Emergent Quantum Mechanics" is presented, which has gained some momentum in recent years. Via the modeling of a quantum system as a non-equilibrium steady-state maintained by a permanent throughput of energy from the zero-point vacuum, the quantum is considered as an emergent system. We implement a specific "bouncer-walker" model in the context of an assumed sub-quantum statistical physics, in analogy to the results of experiments by Couder and Fort on a classical wave-particle duality. We can thus give an explanation of various quantum mechanical features and results on the basis of a "21st century classical physics", such as the appearance of Planck's constant, the Schrödinger equation, etc. An essential result is given by the proof that averaged particle trajectories' behaviors correspond to a specific type of anomalous diffusion termed "ballistic" diffusion on a sub-quantum level. It is further demonstrated both analytically and with the aid of computer simulations that our model provides explanations for various quantum effects such as double-slit or n-slit interference. We show the averaged trajectories emerging from our model to be identical to Bohmian trajectories, albeit without the need to invoke complex wavefunctions or any other quantum mechanical tool. Finally, the model provides new insights into the origins of entanglement, and, in particular, into the phenomenon of a "systemic" non-locality.

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

    NASA Astrophysics Data System (ADS)

    Clarke, M. L.

    2014-01-01

    The focus of this paper is to provide a brief discussion on the quantum measurement process, by reviewing select examples highlighting recent progress towards its understanding. The areas explored include an outline of the measurement problem, the standard interpretation of quantum mechanics, quantum to classical transition, types of measurement (including weak and projective measurements) and newly emerging interpretations of quantum mechanics (decoherence theory, objective reality, quantum Darwinism and quantum Bayesianism).

  5. Noncommutative Chern-Simons quantum mechanics

    NASA Astrophysics Data System (ADS)

    Jing, Jian; Liu, Feng-Hua; Chen, Jian-Feng

    2008-12-01

    Chern-Simons quantum mechanics is generalized to the noncommutative plane in this paper. Compared with the commutative counterpart, we find that in addition to the mass of the charged particle, there is a dimensionless parameter which behaves interestingly when it takes zero value. We study this model from both classical and quantum aspects. We show that the classical theory has continuous limits when both the parameters tend to zero while the quantum aspect (energy spectra) does not have. We must regularize the spectra of the full theory properly when these parameters tend to zero in order to get the finite results. We resort to the Dirac theory and the Faddeev-Jackiw reduction, respectively, to show that the regularization we made is proper.

  6. ``the Human BRAIN & Fractal quantum mechanics''

    NASA Astrophysics Data System (ADS)

    Rosary-Oyong, Se, Glory

    In mtDNA ever retrieved from Iman Tuassoly, et.al:Multifractal analysis of chaos game representation images of mtDNA''.Enhances the price & valuetales of HE. Prof. Dr-Ing. B.J. HABIBIE's N-219, in J. Bacteriology, Nov 1973 sought:'' 219 exist as separate plasmidDNA species in E.coli & Salmonella panama'' related to ``the brain 2 distinct molecular forms of the (Na,K)-ATPase..'' & ``neuron maintains different concentration of ions(charged atoms'' thorough Rabi & Heisenber Hamiltonian. Further, after ``fractal space time are geometric analogue of relativistic quantum mechanics''[Ord], sought L.Marek Crnjac: ``Chaotic fractals at the root of relativistic quantum physics''& from famous Nottale: ``Scale relativity & fractal space-time:''Application to Quantum Physics , Cosmology & Chaotic systems'',1995. Acknowledgements to HE. Mr. H. TUK SETYOHADI, Jl. Sriwijaya Raya 3, South-Jakarta, INDONESIA.

  7. Periodic Toda lattice in quantum mechanics

    SciTech Connect

    Matsuyama, A. )

    1992-12-01

    The quantum mechanical periodic Toda lattice is studied by the direct diagonalization of the Hamiltonian. The eigenstates are classified according to the irreducible representations of the dihedral group D[sub N]. It is shown that Gutzwiller's quantization conditions are satisfied and they have a one-to-one correspondence to the irreducible representation of the D[sub N] group. The authors have also carried out the semiclassical quantization of the periodic Toda lattice by the EBK formulation. The eigenvalues of the semiclassical quantization have a one-to-one correspondence to the integer quantum numbers, and those quantum numbers also have a close relationship to the symmetry of the state. Numerical calculations have been done for N = 3, 4, 5, and 6 particle periodic Toda lattices. The distributions of the eigenvalues are systematic and distinguished by the symmetry of the state. As illustrative examples, amplitudes of the wave functions and density distributions are shown. 14 refs., 8 figs., 11 tabs.

  8. Quantum mechanics on phase space and teleportation

    NASA Astrophysics Data System (ADS)

    Messamah, Juba; Schroeck, Franklin E.; Hachemane, Mahmoud; Smida, Abdallah; Hamici, Amel H.

    2015-03-01

    The formalism of quantum mechanics on phase space is used to describe the standard protocol of quantum teleportation with continuous variables in order to partially investigate the interplay between this formalism and quantum information. Instead of the Wigner quasi-probability distributions used in the standard protocol, we use positive definite true probability densities which account for unsharp measurements through a proper wave function representing a non-ideal quantum measuring device. This is based on a result of Schroeck and may be taken on any relativistic or nonrelativistic phase space. The obtained formula is similar to a known formula in quantum optics, but contains the effect of the measuring device. It has been applied in three cases. In the first case, the two measuring devices, corresponding to the two entangled parts shared by Alice and Bob, are not entangled and described by two identical Gaussian wave functions with respect to the Heisenberg group. They lead to a probability density identical to the function which is analyzed and compared with the Wigner formalism. A new expression of the teleportation fidelity for a coherent state in terms of the quadrature variances is obtained. In the second case, these two measuring devices are entangled in a two-mode squeezed vacuum state. In the third case, two Gaussian states are combined in an entangled squeezed state. The overall observation is that the state of the measuring devices shared by Alice and Bob influences the fidelity of teleportation through their unsharpness and entanglement.

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

    SciTech Connect

    Akhmedov, Evgeny Kh.; Kopp, Joachim; ,

    2010-01-01

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

  10. Measurement and Fundamental Processes in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Jaeger, Gregg

    2015-07-01

    In the standard mathematical formulation of quantum mechanics, measurement is an additional, exceptional fundamental process rather than an often complex, but ordinary process which happens also to serve a particular epistemic function: during a measurement of one of its properties which is not already determined by a preceding measurement, a measured system, even if closed, is taken to change its state discontinuously rather than continuously as is usual. Many, including Bell, have been concerned about the fundamental role thus given to measurement in the foundation of the theory. Others, including the early Bohr and Schwinger, have suggested that quantum mechanics naturally incorporates the unavoidable uncontrollable disturbance of physical state that accompanies any local measurement without the need for an exceptional fundamental process or a special measurement theory. Disturbance is unanalyzable for Bohr, but for Schwinger it is due to physical interactions' being borne by fundamental particles having discrete properties and behavior which is beyond physical control. Here, Schwinger's approach is distinguished from more well known treatments of measurement, with the conclusion that, unlike most, it does not suffer under Bell's critique of quantum measurement. Finally, Schwinger's critique of measurement theory is explicated as a call for a deeper investigation of measurement processes that requires the use of a theory of quantum fields.

  11. The cognitive life of mechanical molecular models.

    PubMed

    Charbonneau, Mathieu

    2013-12-01

    The use of physical models of molecular structures as research tools has been central to the development of biochemistry and molecular biology. Intriguingly, it has received little attention from scholars of science. In this paper, I argue that these physical models are not mere three-dimensional representations but that they are in fact very special research tools: they are cognitive augmentations. Despite the fact that they are external props, these models serve as cognitive tools that augment and extend the modeler's cognitive capacities and performance in molecular modeling tasks. This cognitive enhancement is obtained because of the way the modeler interacts with these models, the models' materiality contributing to the solving of the molecule's structure. Furthermore, I argue that these material models and their component parts were designed, built and used specifically to serve as cognitive facilitators and cognitive augmentations. PMID:23910718

  12. The preparation of states in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Fröhlich, Jürg; Schubnel, Baptiste

    2016-04-01

    The important problem of how to prepare a quantum mechanical system, S, in a specific initial state of interest—e.g., for the purposes of some experiment—is addressed. Three distinct methods of state preparation are described. One of these methods has the attractive feature that it enables one to prepare S in a preassigned initial state with certainty, i.e., the probability of success in preparing S in a given state is unity. This method relies on coupling S to an open quantum-mechanical environment, E, in such a way that the dynamics of S∨E pulls the state of S towards an "attractor," which is the desired initial state of S. This method is analyzed in detail.

  13. Beyond relativity and quantum mechanics: space physics

    NASA Astrophysics Data System (ADS)

    Lindner, Henry H.

    2011-09-01

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

  14. Quantum Mechanics - Fundamentals and Applications to Technology

    NASA Astrophysics Data System (ADS)

    Singh, Jasprit

    1996-10-01

    Explore the relationship between quantum mechanics and information-age applications This volume takes an altogether unique approach to quantum mechanics. Providing an in-depth exposition of quantum mechanics fundamentals, it shows how these concepts are applied to most of today's information technologies, whether they are electronic devices or materials. No other text makes this critical, essential leap from theory to real-world applications. The book's lively discussion of the mathematics involved fits right in with contemporary multidisciplinary trends in education: Once the basic formulation has been derived in a given chapter, the connection to important technological problems is summarily described. The many helpful features include * Twenty-eight application-oriented sections that focus on lasers, transistors, magnetic memories, superconductors, nuclear magnetic resonance (NMR), and other important technology-driving materials and devices * One hundred solved examples, with an emphasis on numerical results and the connection between the physics and its applications * End-of-chapter problems that ground the student in both fundamental and applied concepts * Numerous figures and tables to clarify the various topics and provide a global view of the problems under discussion * Over two hundred illustrations to highlight problems and text A book for the information age, Quantum Mechanics: Fundamentals and Applications to Technology promises to become a standard in departments of electrical engineering, applied physics, and materials science, as well as physics. It is an excellent text for senior undergraduate and graduate students, and a helpful reference for practicing scientists, engineers, and chemists in the semiconductor and electronic industries.

  15. A Philosopher's Understanding of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Vermaas, Pieter E.

    2005-07-01

    1. Introduction; 2. Quantum mechanics; 3. Modal interpretations; Part I. Formalism: 4. The different versions; 5. The full property ascription; 6. Joint property ascriptions; 7. Discontinuities, instabilities and other bad behaviour; 8. Transition probabilities; 9. Dynamical autonomy and locality; Part II. Physics: 10. The measurement problem; 11. The Born rule; Part III. Philosophy: 12. Properties, states, measurement outcomes and effective states; 13. Holism versus reductionism; 14. Possibilities and impossibilities; 15. Conclusions.

  16. A Philosopher's Understanding of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Vermaas, Pieter E.

    2000-02-01

    1. Introduction; 2. Quantum mechanics; 3. Modal interpretations; Part I. Formalism: 4. The different versions; 5. The full property ascription; 6. Joint property ascriptions; 7. Discontinuities, instabilities and other bad behaviour; 8. Transition probabilities; 9. Dynamical autonomy and locality; Part II. Physics: 10. The measurement problem; 11. The Born rule; Part III. Philosophy: 12. Properties, states, measurement outcomes and effective states; 13. Holism versus reductionism; 14. Possibilities and impossibilities; 15. Conclusions.

  17. A Local Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Lopez, Carlos

    2016-04-01

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

  18. Hunting for Snarks in Quantum Mechanics

    SciTech Connect

    Hestenes, David

    2009-12-08

    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}.

  19. Quantum mechanical models for the Fermi shuttle

    NASA Astrophysics Data System (ADS)

    Sternberg, James; Ovchinnikov, S. Yu.; Macek, J. H.

    2009-05-01

    Although the Fermi shuttle was originally proposed as an explanation for highly energetic cosmic rays, it is also a mechanism for the production of high energy electrons in atomic collisions [1]. The Fermi shuttle is usually thought of as a classical effect and most models of this process rely on classical or semi-classical approximations. In this work we explore several quantum mechanical models for ion-atom collisions and examine the evidence for the Fermi shuttle in these models. [4pt] [1] B. Sulik, Cs. Koncz, K. Tok'esi, A. Orb'an, and D. Ber'enyi, Phys Rev. Lett. 88 073201 (2002)

  20. Quantum mechanics with coordinate dependent noncommutativity

    SciTech Connect

    Kupriyanov, V. G.

    2013-11-15

    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.

  1. Indirect Acquisition of Information in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Ballesteros, M.; Fraas, M.; Frhlich, J.; Schubnel, B.

    2016-01-01

    Long sequences of successive direct (projective) measurements or observations of just a few "uninteresting" physical quantities pertaining to a quantum system, such as clicks of some detectors, may reveal indirect, but precise and unambiguous information on the values of some very "interesting" observables of the system. In this paper, the mathematics underlying this claim is developed; i.e., we attempt to contribute to a mathematical theory of indirect and, in particular, non-demolition observations and measurements in quantum mechanics. Our attempt leads us to make some novel uses of classical notions and results of probability theory, such as the "algebra of functions measurable at infinity", the Central Limit Theorem, results concerning relative entropy and its role in the theory of large deviations, etc.

  2. Adaptive Perturbation Theory I: Quantum Mechanics

    SciTech Connect

    Weinstein, Marvin; /SLAC

    2005-10-19

    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.

  3. Quantum Mechanics of a Rotating Billiard

    NASA Astrophysics Data System (ADS)

    Jha, Nandan; Jain, Sudhir R.

    Integrability of a square billiard is spontaneously broken as it rotates about one of its corners. The system becomes quasi-integrable where the invariant tori are broken with respect to a certain parameter, λ = 2E/ω 2 where E is the energy of the particle inside the billiard and ω is the angular frequency of rotation of billiard. We study the system classically and quantum mechanically in view of obtaining a correspondence in the two descriptions. Classical phase space in Poincaré surface of section shows transition from regular to chaotic motion as the parameter λ is decreased. In the Quantum counterpart, the spectral statistics shows a transition from Poisson to Wigner distribution as the system turns chaotic with decrease in λ . The wavefunction statistics however show breakdown of time-reversal symmetry as λ decreases.

  4. Indirect Acquisition of Information in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Ballesteros, M.; Fraas, M.; Fröhlich, J.; Schubnel, B.

    2016-02-01

    Long sequences of successive direct (projective) measurements or observations of just a few "uninteresting" physical quantities pertaining to a quantum system, such as clicks of some detectors, may reveal indirect, but precise and unambiguous information on the values of some very "interesting" observables of the system. In this paper, the mathematics underlying this claim is developed; i.e., we attempt to contribute to a mathematical theory of indirect and, in particular, non-demolition observations and measurements in quantum mechanics. Our attempt leads us to make some novel uses of classical notions and results of probability theory, such as the "algebra of functions measurable at infinity", the Central Limit Theorem, results concerning relative entropy and its role in the theory of large deviations, etc.

  5. Unstable trajectories and the quantum mechanical uncertainty

    SciTech Connect

    Moser, Hans R.

    2008-08-15

    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.

  6. Reciprocal relativity of noninertial frames: quantum mechanics

    NASA Astrophysics Data System (ADS)

    Low, Stephen G.

    2007-04-01

    Noninertial transformations on time-position-momentum-energy space {t, q, p, e} with invariant Born-Green metric ds^{2}=-d t^{2}+\\frac{1}{c^{2}}\\,d q^{2}+\\frac{1}{b^{2}} \\big(d p^{2}-\\frac{1}{c^{2}}\\,d e^{2}\\big) and the symplectic metric -de ∧ dt + dp ∧ dq are studied. This {\\cal U}1,3) group of transformations contains the Lorentz group as the inertial special case and, in the limit of small forces and velocities, reduces to the expected Hamilton transformations leaving invariant the symplectic metric and the nonrelativistic line element ds2 = -dt2. The {\\cal U}( 1,3) transformations bound relative velocities by c and relative forces by b. Spacetime is no longer an invariant subspace but is relative to noninertial observer frames. In the limit of b → ∞, spacetime is invariant. Born was lead to the metric by a concept of reciprocity between position and momentum degrees of freedom and for this reason we call this reciprocal relativity. For large b, such effects will almost certainly only manifest in a quantum regime. Wigner showed that special relativistic quantum mechanics follows from the projective representations of the inhomogeneous Lorentz group. Projective representations of a Lie group are equivalent to the unitary representations of its central extension. The same method of projective representations for the inhomogeneous {\\cal U}( 1,3) group is used to define the quantum theory in the noninertial case. The central extension of the inhomogeneous {\\cal U}( 1,3) group is the cover of the quaplectic group {\\cal Q}( 1,3) ={\\cal U}( 1,3) \\otimes _{s}{\\cal H}(4) . {\\cal H}( 4) is the Weyl-Heisenberg group. The {\\cal H}( 4) group, and the associated Heisenberg commutation relations central to quantum mechanics, results directly from requiring projective representations. A set of second-order wave equations result from the representations of the Casimir operators.

  7. Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    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.

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

    NASA Astrophysics Data System (ADS)

    Asadov, V. V.; Kechkin, O. V.

    2010-06-01

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

  9. Bell's theorem: Local realism versus quantum mechanics

    NASA Astrophysics Data System (ADS)

    Ferrero, M.; Marshall, T. W.; Santos, E.

    1990-07-01

    Realism and locality are defined emphasizing the fundamental character of both principles. From this, the well-known expression proposed by Bell for calculating correlations is derived. Starting from this expression, the theorem of incompatibility is proved between local realism and quantum mechanics. An analysis is made of the experiments performed by Aspect and others, and it is concluded that, because photomultipliers and polarizing filters are not perfectly efficient, it is necessary to make subsidiary assumptions about how they operate in order to rule out local realism. It is argued that the subsidiary assumptions are not logically necessary and, consequently, local realism has not yet been refuted empirically.

  10. Hidden geometric character of relativistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Almeida, José B.

    2007-01-01

    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 4×4 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 4×4 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.

  11. QUANTUM MECHANICS: Enhanced: Schrodinger's Cat Is Out of the Hat.

    PubMed

    Tesche, C

    2000-10-27

    In 1935, Erwin Schrdinger suggested his famous gedanken experiment of the cat that is simultaneously "dead" and "alive" inside its box until the box is opened. But as Tesche explains in her Perspective, such a macroscopic manifestation of quantum mechanics has remained elusive until recently. The experiments by van der Wal et al. are an important step toward demonstrating that quantum mechanics can describe macroscopic phenomena. The approach may be exploited in quantum computing and quantum cryptography. PMID:17780511

  12. Differentiability of correlations in realistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Cabrera, Alejandro; de Faria, Edson; Pujals, Enrique; Tresser, Charles

    2015-09-01

    We prove a version of Bell's theorem in which the locality assumption is weakened. We start by assuming theoretical quantum mechanics and weak forms of relativistic causality and of realism (essentially the fact that observable values are well defined independently of whether or not they are measured). Under these hypotheses, we show that only one of the correlation functions that can be formulated in the framework of the usual Bell theorem is unknown. We prove that this unknown function must be differentiable at certain angular configuration points that include the origin. We also prove that, if this correlation is assumed to be twice differentiable at the origin, then we arrive at a version of Bell's theorem. On the one hand, we are showing that any realistic theory of quantum mechanics which incorporates the kinematic aspects of relativity must lead to this type of rough correlation function that is once but not twice differentiable. On the other hand, this study brings us a single degree of differentiability away from a relativistic von Neumann no hidden variables theorem.

  13. A bilocal picture of quantum mechanics

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  14. Differentiability of correlations in realistic quantum mechanics

    SciTech Connect

    Cabrera, Alejandro; Faria, Edson de; Pujals, Enrique; Tresser, Charles

    2015-09-15

    We prove a version of Bell’s theorem in which the locality assumption is weakened. We start by assuming theoretical quantum mechanics and weak forms of relativistic causality and of realism (essentially the fact that observable values are well defined independently of whether or not they are measured). Under these hypotheses, we show that only one of the correlation functions that can be formulated in the framework of the usual Bell theorem is unknown. We prove that this unknown function must be differentiable at certain angular configuration points that include the origin. We also prove that, if this correlation is assumed to be twice differentiable at the origin, then we arrive at a version of Bell’s theorem. On the one hand, we are showing that any realistic theory of quantum mechanics which incorporates the kinematic aspects of relativity must lead to this type of rough correlation function that is once but not twice differentiable. On the other hand, this study brings us a single degree of differentiability away from a relativistic von Neumann no hidden variables theorem.

  15. Molecular model with quantum mechanical bonding information.

    PubMed

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

    2011-11-17

    The molecular structure can be defined quantum mechanically thanks to the theory of atoms in molecules. Here, we report a new molecular model that reflects quantum mechanical properties of the chemical bonds. This graphical representation of molecules is based on the topology of the electron density at the critical points. The eigenvalues of the Hessian are used for depicting the critical points three-dimensionally. The bond path linking two atoms has a thickness that is proportional to the electron density at the bond critical point. The nuclei are represented according to the experimentally determined atomic radii. The resulting molecular structures are similar to the traditional ball and stick ones, with the difference that in this model each object included in the plot provides topological information about the atoms and bonding interactions. As a result, the character and intensity of any given interatomic interaction can be identified by visual inspection, including the noncovalent ones. Because similar bonding interactions have similar plots, this tool permits the visualization of chemical bond transferability, revealing the presence of functional groups in large molecules. PMID:21894893

  16. A quantum protective mechanism in photosynthesis

    PubMed Central

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

    2015-01-01

    Since the emergence of oxygenic photosynthesis, living systems have developed protective mechanisms against reactive oxygen species. During charge separation in photosynthetic reaction centres, triplet states can react with molecular oxygen generating destructive singlet oxygen. The triplet product yield in bacteria is observed to be reduced by weak magnetic fields. Reaction centres from plants' photosystem II share many features with bacterial reaction centres, including a high-spin iron whose function has remained obscure. To explain observations that the magnetic field effect is reduced by the iron, we propose that its fast-relaxing spin plays a protective role in photosynthesis by generating an effective magnetic field. We consider a simple model of the system, derive an analytical expression for the effective magnetic field and analyse the resulting triplet yield reduction. The protective mechanism is robust for realistic parameter ranges, constituting a clear example of a quantum effect playing a macroscopic role vital for life. PMID:25732807

  17. A quantum protective mechanism in photosynthesis

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  18. Quantum Hypothesis Testing and Non-Equilibrium Statistical Mechanics

    NASA Astrophysics Data System (ADS)

    Jakšić, V.; Ogata, Y.; Pillet, C.-A.; Seiringer, R.

    2012-07-01

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

  19. Student Understanding of Time Dependence in Quantum Mechanics

    ERIC Educational Resources Information Center

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

    2015-01-01

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

  20. {\\cal PT} and {\\cal CPT} quantum mechanics embedded in symplectic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Ralston, John P.

    2007-08-01

    A real-valued symplectic group underlies the dynamics of quantum-mechanical systems. Exploring the embedding of unitary groups clarifies the relation of non-Hermitian {\\cal PT} - and {\\cal CPT} -symmetric quantum theories of recent interest. Symmetries of the full dynamical framework are quite rich and reveal new viewpoints on many topics in quantum theory. Transformations mixing 'upper' and 'lower' components of certain symplectic multiplets are indistinguishable from coupling antimatter degrees of freedom. Quantities long identified with physical observables are valid canonical coordinates of the theory, without needing support from measurement doctrine. Dirac's canonical quantization is derived from consistency, and would be redundant as a new postulate. A second-order dynamical framework exists in which observables are just the same as the underlying degrees of freedom.

  1. Dynamical phase transitions in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Rotter, Ingrid

    2012-02-01

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

  2. Causal localizations in relativistic quantum mechanics

    SciTech Connect

    Castrigiano, Domenico P. L. Leiseifer, Andreas D.

    2015-07-15

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

  3. The dynamic foundation of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Lee, V. J.

    2006-05-01

    Quantum mechanics has been reinvented via mathematical incarnation of Newton's 2^nd law in word for particle motion with an almost nowhere differentiable path. At almost every radius vectorx, the particle has a velocity u in time forward and u in reversal. We formulate thatu=un+ub. The assumed stochastic radiation in vacuum causes thatδxiδxj=δij2Dδt≡δij( / m . - m )δt. That[ ( / t . - t )+un.∇-iub.∇-i( / 2m . - 2m )∇^2 ]( pn-ipb )=Kn-iKo emerges as the 2^nd law; where Knis an even function of time and Koodd. Employing this law, we derive the Schr"odinger equation with the paradigm,( -i∇-qA )ψ=( pn-ipb )ψ, in pediatrician terms. Those ∇^2ρ( xj )=0 specifyxj's, wherepb'sare exactly defined. For the caseA≡0, there are two pure cases: (a) pbonly; (b) pnonly. Miscategorization ofpbaspnin quantum theory status quo is revealed in (a). Energy is numerically computed atxj's, which explain atomic stability. Thatpn.d=nh is the law of transmission of pn through crystal planes, is derived in (b). Summary also on web: http://mysite.verizon.net/vjtlee/

  4. On Localisation in Relativistic Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Ruijgrok, Th. W.

    In nonrelativistic quantum mechanics causality is violated in an obvious way. The hope that this acausality would disappear in relativistic theories, in which the speed of propagation is finite, has turned out to be an idle hope. A localised state spreads over all space under a time translation or a boost.In this paper it is suggested that this strange behaviour is actually a semantic problem. The eigenstates of the Newton-Wigner position operator will be considered as single particle states, which are localised with an accuracy equal to their Compton wavelength. Correspondingly the nonlocality of a two-particle potential will not extend beyond the Compton wavelength of the particles and can therefore still be called local.These ideas will be elaborated in the framework of a previously formulated relativistic quantum theory. With this theory it will be shown that the sharp edge of a hard sphere interaction between two particles can still be determined with any accuracy by measuring the cross section in a high energy experiment.

  5. Extending quantum mechanics entails extending special relativity

    NASA Astrophysics Data System (ADS)

    Aravinda, S.; Srikanth, R.

    2016-05-01

    The complementarity between signaling and randomness in any communicated resource that can simulate singlet statistics is generalized by relaxing the assumption of free will in the choice of measurement settings. We show how to construct an ontological extension for quantum mechanics (QMs) through the oblivious embedding of a sound simulation protocol in a Newtonian spacetime. Minkowski or other intermediate spacetimes are ruled out as the locus of the embedding by virtue of hidden influence inequalities. The complementarity transferred from a simulation to the extension unifies a number of results about quantum non-locality, and implies that special relativity has a different significance for the ontological model and for the operational theory it reproduces. Only the latter, being experimentally accessible, is required to be Lorentz covariant. There may be certain Lorentz non-covariant elements at the ontological level, but they will be inaccessible at the operational level in a valid extension. Certain arguments against the extendability of QM, due to Conway and Kochen (2009) and Colbeck and Renner (2012), are attributed to their assumption that the spacetime at the ontological level has Minkowski causal structure.

  6. Tampering detection system using quantum-mechanical systems

    DOEpatents

    Humble, Travis S.; Bennink, Ryan S.; Grice, Warren P.

    2011-12-13

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

  7. Quantum mechanics without an equation of motion

    SciTech Connect

    Alhaidari, A. D.

    2011-06-15

    We propose a formulation of quantum mechanics for a finite level system whose potential function is not realizable and/or analytic solution of the wave equation is not feasible. The system's wavefunction is written as an infinite sum in a complete set of square integrable functions. Interaction in the theory is introduced in function space by a real finite tridiagonal symmetric matrix. The expansion coefficients of the wavefunction satisfy a three-term recursion relation incorporating the parameters of the interaction. Information about the structure and dynamics of the system is contained in the scattering matrix, which is defined in the usual way. The bound state energy spectrum (system's structure) is finite. Apart from the 2M- 1 dimensionless parameters of the interaction matrix, whose rank is M, the theory has one additional scale parameter. In the development, we utilize the kinematic tools of the J-matrix method.

  8. Coulomb branch localization in quiver quantum mechanics

    NASA Astrophysics Data System (ADS)

    Ohta, Kazutoshi; Sasai, Yuya

    2016-02-01

    We show how to exactly calculate the refined indices of {N}=4U(1)× U(N) supersymmetric quiver quantum mechanics in the Coulomb branch by using the localization technique. The Coulomb branch localization is discussed from the viewpoint of both non-linear and gauged linear sigma models. A classification of fixed points in the Coulomb branch differs from one in the Higgs branch, but the derived indices completely agree with the results which were obtained by the localization in the Higgs branch. In the Coulomb branch localization, the refined indices can be written as a summation over different sets of the Coulomb branch fixed points. We also discuss a space-time picture of the fixed points in the Coulomb branch.

  9. Quantum mechanics of a generalised rigid body

    NASA Astrophysics Data System (ADS)

    Gripaios, Ben; Sutherland, Dave

    2016-05-01

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

  10. Quantum mechanical calculations to chemical accuracy

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1991-01-01

    The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

  11. New methods for quantum mechanical reaction dynamics

    SciTech Connect

    Thompson, W.H. |

    1996-12-01

    Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (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.

  12. Fragment quantum mechanical calculation of proteins and its applications.

    PubMed

    He, Xiao; Zhu, Tong; Wang, Xianwei; Liu, Jinfeng; Zhang, John Z H

    2014-09-16

    Conspectus The desire to study molecular systems that are much larger than what the current state-of-the-art ab initio or density functional theory methods could handle has naturally led to the development of novel approximate methods, including semiempirical approaches, reduced-scaling methods, and fragmentation methods. The major computational limitation of ab initio methods is the scaling problem, because the cost of ab initio calculation scales nth power or worse with system size. In the past decade, the fragmentation approach based on chemical locality has opened a new door for developing linear-scaling quantum mechanical (QM) methods for large systems and for applications to large molecular systems such as biomolecules. The fragmentation approach is highly attractive from a computational standpoint. First, the ab initio calculation of individual fragments can be conducted almost independently, which makes it suitable for massively parallel computations. Second, the electron properties, such as density and energy, are typically combined in a linear fashion to reproduce those for the entire molecular system, which makes the overall computation scale linearly with the size of the system. In this Account, two fragmentation methods and their applications to macromolecules are described. They are the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method and the automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) approach. The EE-GMFCC method is developed from the MFCC approach, which was initially used to obtain accurate protein-ligand QM interaction energies. The main idea of the MFCC approach is that a pair of conjugate caps (concaps) is inserted at the location where the subsystem is divided by cutting the chemical bond. In addition, the pair of concaps is fused to form molecular species such that the overcounted effect from added concaps can be properly removed. By introducing the electrostatic embedding field in each fragment calculation and two-body interaction energy correction on top of the MFCC approach, the EE-GMFCC method is capable of accurately reproducing the QM molecular properties (such as the dipole moment, electron density, and electrostatic potential), the total energy, and the electrostatic solvation energy from full system calculations for proteins. On the other hand, the AF-QM/MM method was used for the efficient QM calculation of protein nuclear magnetic resonance (NMR) parameters, including the chemical shift, chemical shift anisotropy tensor, and spin-spin coupling constant. In the AF-QM/MM approach, each amino acid and all the residues in its vicinity are automatically assigned as the QM region through a distance cutoff for each residue-centric QM/MM calculation. Local chemical properties of the central residue can be obtained from individual QM/MM calculations. The AF-QM/MM approach precisely reproduces the NMR chemical shifts of proteins in the gas phase from full system QM calculations. Furthermore, via the incorporation of implicit and explicit solvent models, the protein NMR chemical shifts calculated by the AF-QM/MM method are in excellent agreement with experimental values. The applications of the AF-QM/MM method may also be extended to more general biological systems such as DNA/RNA and protein-ligand complexes. PMID:24851673

  13. Manifest and concealed correlations in quantum mechanics

    NASA Astrophysics Data System (ADS)

    de la Torre, A. C.; Iguain, J. L.

    1998-11-01

    The quantum covariance function is used to study correlations in quantum systems. Besides the obvious correlations due to the conservation of some quantity, the appearance of concealed quantum correlations like non-locality or non-separability is studied. The choice of an appropriate basis allows a complete analysis relating correlations with conservation laws and factorizability.

  14. Reverse Causation and the Transactional Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Cramer, John G.

    2006-10-01

    In the first part of the paper we present the transactional interpretation of quantum mechanics, a method of viewing the formalism of quantum mechanics that provides a way of visualizing quantum events and experiments. In the second part, we present an EPR gedankenexperiment that appears to lead to observer-level reverse causation. A transactional analysis of the experiment is presented. It easily accounts for the reported observations but does not reveal any barriers to its modification for reverse causation.

  15. Lectures on Black Hole Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Wilczek, Frank

    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 ℏ. 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.

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

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2014-12-01

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

  17. New Potentials for Old: The Darboux Transformation in Quantum Mechanics

    ERIC Educational Resources Information Center

    Williams, Brian Wesley; Celius, Tevye C.

    2008-01-01

    The Darboux transformation in quantum mechanics is reviewed at a basic level. Examples of how this transformation leads to exactly solvable potentials related to the "particle in a box" and the harmonic oscillator are shown in detail. The connection between the Darboux transformation and some modern operator based approaches to quantum mechanics

  18. In Defense of a Heuristic Interpretation of Quantum Mechanics

    ERIC Educational Resources Information Center

    Healy, Eamonn F.

    2010-01-01

    Although the presentation of quantum mechanics found in traditional textbooks is intellectually well founded, it suffers from a number of deficiencies. Specifically introducing quantum mechanics as a solution to the arcane dilemma, the ultraviolet catastrophe, does little to impress a nonscientific audience of the tremendous paradigmatic shift

  19. Quantum Mechanics from Periodic Dynamics: the bosonic case

    SciTech Connect

    Dolce, Donatello

    2010-05-04

    Enforcing the periodicity hypothesis of the 'old' formulation of Quantum Mechanics we show the possibility for a new scenario where Special Relativity and Quantum Mechanics are unified in a deterministic field theory. A novel interpretation of the AdS/CFT conjecture is discussed.

  20. Developing and Evaluating Animations for Teaching Quantum Mechanics Concepts

    ERIC Educational Resources Information Center

    Kohnle, Antje; Douglass, Margaret; Edwards, Tom J.; Gillies, Alastair D.; Hooley, Christopher A.; Sinclair, Bruce D.

    2010-01-01

    In this paper, we describe animations and animated visualizations for introductory and intermediate-level quantum mechanics instruction developed at the University of St Andrews. The animations aim to help students build mental representations of quantum mechanics concepts. They focus on known areas of student difficulty and misconceptions by…

  1. Design and Validation of the Quantum Mechanics Conceptual Survey

    ERIC Educational Resources Information Center

    McKagan, S. B.; Perkins, K. K.; Wieman, C. E.

    2010-01-01

    The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper, we describe the design and validation of the survey, a process that included…

  2. In Defense of a Heuristic Interpretation of Quantum Mechanics

    ERIC Educational Resources Information Center

    Healy, Eamonn F.

    2010-01-01

    Although the presentation of quantum mechanics found in traditional textbooks is intellectually well founded, it suffers from a number of deficiencies. Specifically introducing quantum mechanics as a solution to the arcane dilemma, the ultraviolet catastrophe, does little to impress a nonscientific audience of the tremendous paradigmatic shift…

  3. Developing and Evaluating Animations for Teaching Quantum Mechanics Concepts

    ERIC Educational Resources Information Center

    Kohnle, Antje; Douglass, Margaret; Edwards, Tom J.; Gillies, Alastair D.; Hooley, Christopher A.; Sinclair, Bruce D.

    2010-01-01

    In this paper, we describe animations and animated visualizations for introductory and intermediate-level quantum mechanics instruction developed at the University of St Andrews. The animations aim to help students build mental representations of quantum mechanics concepts. They focus on known areas of student difficulty and misconceptions by

  4. Categorization of Quantum Mechanics Problems by Professors and Students

    ERIC Educational Resources Information Center

    Lin, Shih-Yin; Singh, Chandralekha

    2010-01-01

    We discuss the categorization of 20 quantum mechanics problems by physics professors and undergraduate students from two honours-level quantum mechanics courses. Professors and students were asked to categorize the problems based upon similarity of solution. We also had individual discussions with professors who categorized the problems. Faculty

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

    ERIC Educational Resources Information Center

    Ozcan, Ozgur; Didis, Nilufer; Tasar, Mehmet Fatih

    2009-01-01

    In this study, students' conceptual difficulties about some basic concepts in quantum mechanics like one-dimensional potential well problems and probability density of tunneling particles were identified. For this aim, a multiple choice instrument named Quantum Mechanics Conceptual Test has been developed by one of the researchers of this study

  6. Design and Validation of the Quantum Mechanics Conceptual Survey

    ERIC Educational Resources Information Center

    McKagan, S. B.; Perkins, K. K.; Wieman, C. E.

    2010-01-01

    The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper, we describe the design and validation of the survey, a process that included

  7. Quantum mechanical features of optically pumped CW FIR lasers

    NASA Technical Reports Server (NTRS)

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

    1977-01-01

    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.

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

    ERIC Educational Resources Information Center

    Ozcan, Ozgur; Didis, Nilufer; Tasar, Mehmet Fatih

    2009-01-01

    In this study, students' conceptual difficulties about some basic concepts in quantum mechanics like one-dimensional potential well problems and probability density of tunneling particles were identified. For this aim, a multiple choice instrument named Quantum Mechanics Conceptual Test has been developed by one of the researchers of this study…

  9. Categorization of Quantum Mechanics Problems by Professors and Students

    ERIC Educational Resources Information Center

    Lin, Shih-Yin; Singh, Chandralekha

    2010-01-01

    We discuss the categorization of 20 quantum mechanics problems by physics professors and undergraduate students from two honours-level quantum mechanics courses. Professors and students were asked to categorize the problems based upon similarity of solution. We also had individual discussions with professors who categorized the problems. Faculty…

  10. Chirality, quantum mechanics, and biological determinism

    NASA Astrophysics Data System (ADS)

    Davies, P. C. W.

    2006-08-01

    The holy grail of astrobiology is the discovery of a second sample of life that has emerged de novo, independently of life on Earth (as opposed to extraterrestrial life that shares a common origin with terrestrial life via a panspermia process). It would then be possible to separate aspects of biology that are lawlike and expected from those that are accidental and contingent, and thus to address the question of whether the laws of nature are intrinsically bio-friendly. The popular assumption that life is an almost inevitable product of physics and chemistry, and therefore widespread in the universe, is known as biological determinism. It remains an open question whether biological determinism is correct, as there is little direct evidence in its favour from fundamental physics. Homochirality is a deep property of known life, and provides an important test case for the competing ideas of contingency versus lawfulness - or chance versus necessity. Conceivably, a chiral signature is imprinted on life by fundamental physics via parity-violating mixing of the weak and electromagnetic interactions. If so, homochirality would be universal and lawlike. On the other hand, it may be the result of chance: a random molecular accident during the pre-biotic phase. If the latter explanation is correct, one could expect that a second sample of life may have opposite chiral signature even if it resembled known life in its basic biochemistry. There is thus a curious obverse relationship between chirality and biogenesis in relation to biological determinism. If the chiral signature of life is the product of chance, we may hope to discover "mirror life" (i.e. organisms with opposite chiral signature) as evidence of a second genesis, and the latter would establish that life's emergence from non-life is quasi-deterministic. On the other hand, if the chiral signature is determined by fundamental physics, then it may be much harder to establish an independent origin for extraterrestrial life with biochemical make-up resembling that of known life. Whilst the experimental search for a second sample of life - possibly by detecting a chiral "anomaly" - continues, some theoretical investigations may be pursued to narrow down the options. Chiral determinism would be an intrinsically quantum process. There are hints that quantum mechanics plays a key role in biology, but the claim remains contentious. Here I review some of the evidence for quantum aspects of biology. I also summarize some proposals for testing biological determinism by seeking evidence for a multiple genesis events on Earth, and for identifying extant "alien microbes" - micro-organisms descended from an independent origin from familiar life.

  11. Cloning in nonlinear Hamiltonian quantum and hybrid mechanics

    NASA Astrophysics Data System (ADS)

    Arsenović, D.; Burić, N.; Popović, D. B.; Radonjić, M.; Prvanović, S.

    2014-10-01

    The 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 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 superluminal speed, but at the same time it is impossible to clone quantum pure states.

  12. Spin Glass a Bridge Between Quantum Computation and Statistical Mechanics

    NASA Astrophysics Data System (ADS)

    Ohzeki, Masayuki

    2013-09-01

    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.

  13. Probability and Locality: Determinism Versus Indeterminism in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Dickson, William Michael

    1995-01-01

    Quantum mechanics is often taken to be necessarily probabilistic. However, this view of quantum mechanics appears to be more the result of historical accident than of careful analysis. Moreover, quantum mechanics in its usual form faces serious problems. Although the mathematical core of quantum mechanics--quantum probability theory- -does not face conceptual difficulties, the application of quantum probability to the physical world leads to problems. In particular, quantum mechanics seems incapable of describing our everyday macroscopic experience. Therefore, several authors have proposed new interpretations --including (but not limited to) modal interpretations, spontaneous localization interpretations, the consistent histories approach, and the Bohm theory--each of which deals with quantum-mechanical probabilities differently. Each of these interpretations promises to describe our macroscopic experience and, arguably, each succeeds. Is there any way to compare them? Perhaps, if we turn to another troubling aspect of quantum mechanics, non-locality. Non -locality is troubling because prima facie it threatens the compatibility of quantum mechanics with special relativity. This prima facie threat is mitigated by the no-signalling theorems in quantum mechanics, but nonetheless one may find a 'conflict of spirit' between nonlocality in quantum mechanics and special relativity. Do any of these interpretations resolve this conflict of spirit?. There is a strong relation between how an interpretation deals with quantum-mechanical probabilities and how it deals with non-locality. The main argument here is that only a completely deterministic interpretation can be completely local. That is, locality together with the empirical predictions of quantum mechanics (specifically, its strict correlations) entails determinism. But even with this entailment in hand, comparison of the various interpretations requires a look at each, to see how non-locality arises, or in the case of deterministic interpretations, whether it arises. The result of this investigation is that, at the least, deterministic interpretations are no worse off with respect to special relativity than indeterministic interpretations. This conclusion runs against a common view that deterministic interpretations, specifically the Bohm theory, have more difficulty with special relativity than other interpretations.

  14. Calendar effects in quantum mechanics in view of interactive holography

    NASA Astrophysics Data System (ADS)

    Berkovich, Simon

    2013-04-01

    Quantum mechanics in terms of interactive holography appears as `normal' science [1]. With the holography quantum behavior is determined by the interplay of material formations and their conjugate images. To begin with, this effortlessly elucidates the nonlocality in quantum entanglements. Then, it has been shown that Schr"odinger's dynamics for a single particle arises from Bi-Fragmental random walks of the particle itself and its holographic image. For many particles this picture blurs with fragments merging as bosons or fermions. In biomolecules, swapping of particles and their holographic placeholders leads to self-replication of the living matter. Because of broad interpretations of quantum formalism direct experiments attributing it to holography may not be very compelling. The holographic mechanism better reveals as an absolute frame of reference. A number of physical and biological events exhibit annual variations when Earth orbital position changes with respect to the universal holographic mechanism. The well established calendar variations of heart attacks can be regarded as a positive outcome of a generalization of the Michelson experiment, where holography is interferometry and ailing hearts are detectors of pathologically replicated proteins. Also, there have been already observed calendar changes in radioactive decay rates. The same could be expected for various fine quantum experiences, like, e.g., Josephson tunneling. In other words, Quantum Mechanics (February) Quantum Mechanics (August). [1] S. Berkovich, ``A comprehensive explanation of quantum mechanics,'' www.cs.gwu.edu/research/technical-report/170 .

  15. Highlighting the Mechanism of the Quantum Speedup by Time-Symmetric and Relational Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Castagnoli, Giuseppe

    2016-03-01

    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. The usual representation of the quantum algorithm is limited to the process of solving the problem. We extend it 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 extended, time-symmetric, representation brings in relational quantum mechanics. It is with respect to Bob and any external observer and cannot be with respect to Alice. It would tell her the number of the drawer with the ball 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. We show that, mathematically, one can ascribe any part of the selection of the random outcome of the preparation measurement to the final Alice's measurement. Ascribing half of it explains the speedup of the present algorithm. This leaves the input state to Bob unaltered and projects that to Alice on a state of lower entropy where she knows half of the number of the drawer with the ball in advance. The quantum algorithm turns out to be 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. In the sample of quantum algorithms examined, the part of the random outcome of the initial measurement selected by the final measurement is one half or slightly above it. Conversely, given an oracle problem, the assumption it is one half always corresponds to an existing quantum algorithm and gives the order of magnitude of the number of oracle queries required by the optimal one.

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

    NASA Astrophysics Data System (ADS)

    Singh, Chandralekha; Marshman, Emily

    2015-12-01

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

  17. High-efficiency quantum state transfer and quantum memory using a mechanical oscillator

    NASA Astrophysics Data System (ADS)

    Sete, Eyob A.; Eleuch, H.

    2015-03-01

    We analyze an optomechanical system that can be used to efficiently transfer a quantum state between an optical cavity and a distant mechanical oscillator coupled to a second optical cavity. We show that for a moderate mechanical Q factor it is possible to achieve a transfer efficiency of 99.4 % by using adjustable cavity damping rates and destructive interference. We also show that the quantum mechanical oscillator can be used as a quantum memory device with an efficiency of 96 % employing a pulsed optomechanical coupling. Although the mechanical dissipation slightly decreases the efficiency, its effect can be significantly reduced by designing a high-Q mechanical oscillator.

  18. A dissipative quantum mechanical beam-splitter

    NASA Astrophysics Data System (ADS)

    Ramakrishna, S. Anantha; Bandyopadhyay, Abir; Rai, Jagdish

    1998-01-01

    A dissipative beam-splitter (BS) has been analyzed by modeling the losses in the BS due to the excitation of optical phonons. The losses are obtained in terms of the BS medium properties. The model simplies the picture by treating the loss mechanism as a perturbation on the photon modes in a linear, non-lossy medium in the limit of small losses, instead of using the full field quantization in lossy, dispersive media. The model uses second order perturbation in the Markoff approximation and yields the Beer's law for absorption in the first approximation, thus providing a microscopic description of the absorption coecient. It is shown that the fluctuations in the modes get increased because of the losses. We show the existence of quantum interferences due to phase correlations between the input beams and it is shown that these correlations can result in loss quenching. Hence in spite of having such a dissipative medium, it is possible to design a lossless 50-50 BS at normal incidence which may have potential applications in laser optics and dielectric-coated mirrors.

  19. Quantum Mechanical Studies of DNA and LNA

    PubMed Central

    Shim, Irene; Lindow, Morten; Ørum, Henrik

    2014-01-01

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

  20. Quantum mechanical studies of DNA and LNA.

    PubMed

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

    2014-04-01

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

  1. Linking Quantum Mechanics to Freshman Physics

    NASA Astrophysics Data System (ADS)

    Vandegrift, Guy

    1998-10-01

    First-year quantum mechanics can be linked to introductory physics. One example is the Mossbauer effect, which is explained using a simple solution to Schrodinger's equation involving the Dirac delta function. Generalization to N coupled harmonic oscillators shows that the equality of the forces exerted by winner and loser in the game of "tug-of-war" is only an approximation because Newton's third law of motion is not valid (unless phonon momentum is considered). Another example is a treatment of the Gaussian wavepacket which involves less algebra than found in standard textbooks, yet shows that the peak moves according to the familiar equation of motion x = vt + (1/2)at^2 when the applied force is uniform. Finally, a rendition of "Turkey in the Straw" on the viola illustrates Heisenberg's uncertainty principle, which can be written in the less mysterious form, f=(N+-.1)/T , where N cycles are counted in T seconds. Students experience this uncertainty as they try to measure the frequency of a stretched slinky.

  2. Quantum mechanical model for Maya Blue

    NASA Astrophysics Data System (ADS)

    Fuentes, Mara E.; Pea, Brisa; Contreras, Csar; Montero, Ana L.; Chianelli, Russell; Alvarado, Manuel; Olivas, Ramn; Rodrguez, Luz M.; Camacho, Hctor; Montero-Cabrera, Luis A.

    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 model considering indigo derivatives attached to several aluminates shows the principal features of the experimental visible spectrum of MB within the TD-DFT methodology. Another model of an indigo oxidized species confined within an inorganic supramolecular cavity system, that involves about 170 atoms, was calculated after a large configuration interaction of single excited determinants within the NDOL approximation (Montero-Cabrera et al., J Chem Phys, 2007, 127, 145102). It allows a correct reproduction and interpretation of the corresponding spectrum. This second methodology provides the most satisfactory results, being able to manage very big molecular systems at a QM level. Structural explanation for the unusual stability of MB is also provided.

  3. "Mysticism" in Quantum Mechanics: The Forgotten Controversy

    ERIC Educational Resources Information Center

    Marin, Juan Miguel

    2009-01-01

    This paper argues that a European controversy over a "mystical" hypothesis, one assigning the mind a role to play at the material level of reality, shaped much of the debate over the interpretation of the quantum equations. It traces back the controversy to the past two decades, beginning in the late 1920s--birth of quantum theory--and concluding…

  4. "Mysticism" in Quantum Mechanics: The Forgotten Controversy

    ERIC Educational Resources Information Center

    Marin, Juan Miguel

    2009-01-01

    This paper argues that a European controversy over a "mystical" hypothesis, one assigning the mind a role to play at the material level of reality, shaped much of the debate over the interpretation of the quantum equations. It traces back the controversy to the past two decades, beginning in the late 1920s--birth of quantum theory--and concluding

  5. The physical principles of quantum mechanics. A critical review

    NASA Astrophysics Data System (ADS)

    Strocchi, F.

    2012-01-01

    The standard presentation of the principles of quantum mechanics is critically reviewed both from the experimental/operational point and with respect to the request of mathematical consistency and logical economy. A simpler and more physically motivated formulation is discussed. The existence of non commuting observables, which characterizes quantum mechanics with respect to classical mechanics, is related to operationally testable complementarity relations, rather than to uncertainty relations. The drawbacks of Dirac argument for canonical quantization are avoided by a more geometrical approach.

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

    NASA Astrophysics Data System (ADS)

    Cataloglu, Erdat

    The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate positive correlation coefficient of 0.42 observed between students' QMVI scores and their final course grades was also consistent with expectations in a valid instrument. In addition, the Cronbach-alpha reliability coefficient of the QMVI was found to be 0.82. Limited findings were drawn on students' understanding of introductory quantum mechanics concepts. Data suggested that the construct of quantum mechanics understanding is most likely multidimensional and the Main Topic defined as "Quantum Mechanics Postulates" may be an especially important factor for students in acquiring a successful understanding of quantum mechanics.

  7. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.

    PubMed

    Nishimoto, Yoshio; Nakata, Hiroya; Fedorov, Dmitri G; Irle, Stephan

    2015-12-17

    The fully analytic gradient is developed for density-functional tight-binding (DFTB) combined with the fragment molecular orbital (FMO) method (FMO-DFTB). The response terms arising from the coupling of the electronic state to the embedding potential are derived, and the gradient accuracy is demonstrated on water clusters and a polypeptide. The radial distribution functions (RDFs) obtained with FMO-DFTB are found to be similar to those from conventional DFTB, while the computational cost is greatly reduced; for 256 water molecules one molecular dynamics (MD) step takes 73.26 and 0.68 s with full DFTB and FMO-DFTB, respectively, showing a speed-up factor of 108. FMO-DFTB/MD is applied to 100 ps MD simulations of liquid hydrogen halides and is found to reproduce experimental RDFs reasonably well. PMID:26623658

  8. The actual content of quantum theoretical kinematics and mechanics

    NASA Technical Reports Server (NTRS)

    Heisenberg, W.

    1983-01-01

    First, exact definitions are supplied for the terms: position, velocity, energy, etc. (of the electron, for instance), such that they are valid also in quantum mechanics. Canonically conjugated variables are determined simultaneously only with a characteristic uncertainty. This uncertainty is the intrinsic reason for the occurrence of statistical relations in quantum mechanics. Mathematical formulation is made possible by the Dirac-Jordan theory. Beginning from the basic principles thus obtained, macroscopic processes are understood from the viewpoint of quantum mechanics. Several imaginary experiments are discussed to elucidate the theory.

  9. Inequalities that test locality in quantum mechanics

    SciTech Connect

    Dieks, Dennis

    2002-12-01

    Quantum theory violates Bell's inequality, but not to the maximum extent that is logically possible. We derive inequalities (generalizations of Cirel'son's inequality) that quantify the upper bound of the violation, both for the standard formalism and the formalism of generalized observables (POVMs). These inequalities are quantum analogues of Bell inequalities, and they can be used to test the quantum version of locality. We discuss the nature of this kind of locality. We also go into the relation of our results to an argument by Popescu and Rohrlich [Found Phys. 24, 379 (1994)] that there is no general connection between the existence of Cirel'son's bound and locality.

  10. Quantum Mechanics and the Origin of Life

    NASA Astrophysics Data System (ADS)

    Davies, Paul

    2004-06-01

    The race to build a quantum computer has led to a radical re-evaluation of the concept of information. In this paper I conjecture that life, defined as an information processing and replicating system, may be exploiting the considerable efficiency advantages offered by quantum computation, and that quantum information processing may dramatically shorten the odds for life originating from a random chemical soup. The plausibility of this conjecture rests, however, on life somehow circumventing the decoherence effects of the environment. I offer some speculations on ways in which this might happen.

  11. Thermal mechanics: A quantum mechanical analogue of nonequilibrium statistical thermodynamics

    NASA Astrophysics Data System (ADS)

    Zambrini, J.-C.; Yasue, K.

    1980-03-01

    A formal but not conventional equivalence between stochastic processes in nonequilibrium statistical thermodynamics and Schrdinger dynamics in quantum mechanics is shown. It is found, for each stochastic process described by a stochastic differential equation of It type, there exists a Schrdinger-like dynamics in which the absolute square of a wavefunction gives us the same probability distribution as the original stochastic process. In utilizing this equivalence between them, that is, rewriting the stochastic differential equation by an equivalent Schrdinger equation, it is possible to obtain the notion of deterministic limit of the stochastic process as a semi-classical limit of the "Schrdinger" equation. The deterministic limit thus obtained improves the conventional deterministic approximation in the sense of Onsager-Machlup. The present approach is valid for a general class of stochastic equations where local drifts and diffusion coefficients depend on the position. Two concrete examples are given. It should be noticed that the approach in the present form has nothing to do with the conventional one where only a formal similarity between the Fokker-Planck equation and the Schrdinger equation is considered.

  12. New Potentials for Old: The Darboux Transformation in Quantum Mechanics

    ERIC Educational Resources Information Center

    Williams, Brian Wesley; Celius, Tevye C.

    2008-01-01

    The Darboux transformation in quantum mechanics is reviewed at a basic level. Examples of how this transformation leads to exactly solvable potentials related to the "particle in a box" and the harmonic oscillator are shown in detail. The connection between the Darboux transformation and some modern operator based approaches to quantum mechanics…

  13. Quantum Mechanics Concept Assessment: Development and Validation Study

    ERIC Educational Resources Information Center

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

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

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

    PubMed Central

    Kuechler, Erich R.; York, Darrin M.

    2014-01-01

    The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models. PMID:24511924

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

    NASA Astrophysics Data System (ADS)

    Goff, Allan

    2006-11-01

    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.

  16. Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Goldfarb, Yair; Degani, Ilan; Tannor, David J.

    2006-12-01

    In recent years there has been a resurgence of interest in Bohmian mechanics as a numerical tool because of its local dynamics, which suggest the possibility of significant computational advantages for the simulation of large quantum systems. However, closer inspection of the Bohmian formulation reveals that the nonlocality of quantum mechanics has not disappeared—it has simply been swept under the rug into the quantum force. In this paper we present a new formulation of Bohmian mechanics in which the quantum action, S, is taken to be complex. This leads to a single equation for complex S, and ultimately complex x and p but there is a reward for this complexification—a significantly higher degree of localization. The quantum force in the new approach vanishes for Gaussian wave packet dynamics, and its effect on barrier tunneling processes is orders of magnitude lower than that of the classical force. In fact, the current method is shown to be a rigorous extension of generalized Gaussian wave packet dynamics to give exact quantum mechanics. We demonstrate tunneling probabilities that are in virtually perfect agreement with the exact quantum mechanics down to 10-7 calculated from strictly localized quantum trajectories that do not communicate with their neighbors. The new formulation may have significant implications for fundamental quantum mechanics, ranging from the interpretation of non-locality to measures of quantum complexity.

  17. The gravitational constant as a quantum mechanical expression

    NASA Astrophysics Data System (ADS)

    Roza, Engel

    A quantitatively verifiable expression for the gravitational constant is derived in terms of quantum mechanical quantities. This derivation appears to be possible by selecting a suitable physical process in which the transformation of the equation of motion into a quantum mechanical wave equation can be obtained by Einstein's geodesic approach. The selected process is the pi-meson, modeled as the one-body equivalent of a two-body quantum mechanical oscillator in which the vibrating mass is modeled as the result of the two energy fluxes from the quark and the antiquark. The quantum mechanical formula for the gravitational constant appears to show a quantitatively verifiable relationship with the Higgs boson as conceived in the Standard Model.

  18. Probabilistic Approach to Teaching the Principles of Quantum Mechanics

    ERIC Educational Resources Information Center

    Santos, Emilio

    1976-01-01

    Approaches the representation of quantum mechanics through Hilbert space postulates. Demonstrates that if the representation is to be accurate, an evolution operator of the form of a Hamiltonian must be used. (CP)

  19. A Simplified Quantum Mechanical Model of Diatomic Molecules

    ERIC Educational Resources Information Center

    Nielsen, Lars Drud

    1978-01-01

    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)

  20. Particles, Waves, and the Interpretation of Quantum Mechanics

    ERIC Educational Resources Information Center

    Christoudouleas, N. D.

    1975-01-01

    Presents an explanation, without mathematical equations, of the basic principles of quantum mechanics. Includes wave-particle duality, the probability character of the wavefunction, and the uncertainty relations. (MLH)

  1. A low temperature expansion for matrix quantum mechanics

    NASA Astrophysics Data System (ADS)

    Lin, Ying-Hsuan; Shao, Shu-Heng; Wang, Yifan; Yin, Xi

    2015-05-01

    We analyze solutions to loop-truncated Schwinger-Dyson equations in massless and Wess-Zumino matrix quantum mechanics at finite temperature, where conventional perturbation theory breaks down due to IR divergences. We find a rather intricate low temperature expansion that involves fractional power scaling in the temperature, based on a consistent "soft collinear" approximation. We conjecture that at least in the matrix quantum mechanics, such scaling behavior holds to all perturbative orders in the 1 /N expansion. We discuss some preliminary results in analyzing the gauged supersymmetric quantum mechanics using Schwinger-Dyson equations, and comment on the connection to metastable microstates of black holes in the holographic dual of BFSS matrix quantum mechanics.

  2. Hidden-Variable Theory versus Copenhagen Quantum Mechanics

    SciTech Connect

    Lokajicek, Milos V.

    2008-05-29

    The Copenhagen quantum mechanics has been newly analyzed and critical comments introduced already in literature have been gathered. It has been concluded that the hidden-variable theory should be preferred to the Copenhagen alternative, as well as to the standard model of classical physics. On the basis of given arguments it has been also concluded that the Copenhagen quantum mechanics should be declared as falsified.

  3. Quantum mechanics and the social sciences: After hermeneutics

    NASA Astrophysics Data System (ADS)

    Heelan, Patrick A.

    1995-04-01

    Quantum mechanics is interpreted, in the spirit of Niels Bohr and Werner Heisenberg, as about physical objects in so far as these are revealed by and within the local, social, and historical process of measurement. An analysis of the hermeneutical aspect of quantum mechanical measurement reveals close analogues with the hermeneutical social/historical sciences. The hermeneutical analysis of science requires the move from the epistemological attitude to an ontological one.

  4. Interpreting Quantum Mechanics according to a Pragmatist Approach

    NASA Astrophysics Data System (ADS)

    Bächtold, Manuel

    2008-09-01

    The aim of this paper is to show that quantum mechanics can be interpreted according to a pragmatist approach. The latter consists, first, in giving a pragmatic definition to each term used in microphysics, second, in making explicit the functions any theory must fulfil so as to ensure the success of the research activity in microphysics, and third, in showing that quantum mechanics is the only theory which fulfils exactly these functions.

  5. Quantum mechanics emerging from stochastic dynamics of virtual particles

    NASA Astrophysics Data System (ADS)

    Tsekov, Roumen

    2016-03-01

    It is shown how quantum mechanics emerges from the stochastic dynamics of force carriers. It is demonstrated that the Moyal equation corresponds to dynamic correlations between the real particle momentum and the virtual particle position, which are not present in classical mechanics. This new concept throws light on the physical meaning of quantum theory, showing that the Planck constant square is a second-second position-momentum cross-cumulant.

  6. Michelson-Morley Experiment Within the Quantum Mechanics Framework

    NASA Astrophysics Data System (ADS)

    Khokhlov, D. L.

    2008-03-01

    It is revisited the Michelson-Morley experiment within the quantum mechanics framework. One can define the wave function of photon in the whole space at a given moment of time. The phase difference between the source and receiver is a distance between the source and receiver at the time of reception hence it does not depend on the velocity of the frame. Then one can explain the null result of the Michelson-Morley experiment within the quantum mechanics framework.

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

    NASA Astrophysics Data System (ADS)

    Auffèves, Alexia; Grangier, Philippe

    2016-02-01

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

  8. Probability in the Many-Worlds Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Vaidman, Lev

    It is argued that, although in the Many-Worlds Interpretation of quantum mechanics there is no "probability" for an outcome of a quantum experiment in the usual sense, we can understand why we have an illusion of probability. The explanation involves: (a) A "sleeping pill" gedanken experiment which makes correspondence between an illegitimate question: "What is the probability of an outcome of a quantum measurement?" with a legitimate question: "What is the probability that `I' am in the world corresponding to that outcome?"; (b) A gedanken experiment which splits the world into several worlds which are identical according to some symmetry condition; and (c) Relativistic causality, which together with (b) explain the Born rule of standard quantum mechanics. The Quantum Sleeping Beauty controversy and "caring measure" replacing probability measure are discussed.

  9. Understanding the reaction mechanism and intermediate stabilization in mammalian serine racemase using multiscale quantum-classical simulations.

    PubMed

    Nitoker, Neta; Major, Dan Thomas

    2015-01-20

    Serine racemase (SerR) is a pyridoxal-5'-phosphate (PLP)-dependent enzyme catalyzing the racemization of l-Ser to d-Ser. In mammals, d-Ser is an endogenous coagonist required for the activation of N-methyl-d-aspartate receptors (NMDARs), thus making SerR a promising pharmaceutical target. However, mechanistic studies of SerR are scarce, and the details of the enzymatic racemization reaction are not fully understood. In the current study we elucidate the catalytic mechanism in SerR by employing combined multiscale classical/quantum simulations. The free energy profile of a model SerR racemization reaction is first calculated in the gas phase and in aqueous solution. To obtain the free energy profile for the enzymatic reaction, hybrid quantum mechanics/molecular mechanics molecular dynamics simulations in conjunction with umbrella sampling are performed. The results suggest that in SerR, similarly to the related enzyme alanine racemase, the unprotonated PLP-substrate intermediate is stabilized mostly due to solvation effects contributed by water molecules and active-site residues, as well as long-range electrostatic interactions with the enzyme environment. In addition to a deeper understanding of the racemization mechanism in SerR, based on our simulations we propose specific mutations, which might shift the SerR equilibrium in favor of either l-Ser or d-Ser. Finally, the current studies have produced catalytically competent forms of the rat and human enzymes, which may serve as targets for future docking studies and drug design. PMID:25493718

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

    SciTech Connect

    Lee, Sang-Bong

    1993-09-01

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

  11. Sensible Quantum Mechanics:. are Probabilities Only in the Mind?

    NASA Astrophysics Data System (ADS)

    Page, Don N.

    Quantum mechanics may be formulated as Sensible Quantum Mechanics (SQM) so that it contains nothing probabilistic except conscious perceptions. Sets of these perceptions can be deterministically realized with measures given by expectation values of positive-operator-valued awareness operators. Ratios of the measures for these sets of perceptions can be interpreted as frequency-type probabilities for many actually existing sets. These probabilities generally cannot be given by the ordinary quantum probabilities for a single set of alternatives. Probabilism, or ascribing probabilities to unconscious aspects of the world, may be seen to be an aesthemamorphic myth.

  12. Electron exchange-correlation in quantum mechanics

    SciTech Connect

    Ritchie, B

    2009-01-30

    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.

  13. Whitehead's Philosophy and Quantum Mechanics (QM)

    NASA Astrophysics Data System (ADS)

    Malin, Shimon

    This paper is a tribute to Abner Shimony and a continuation of my discussions with him. In the first part some ofWhitehead's concepts, and, in particular, actual entities and atemporal processes, are introduced. These are shown to correspond to the objectivized aspects of the collapse of quantum states. Next we reconcile the entanglement of quantum states with the speed of light barrier for the transmission of information by modifying Whitehead's system: We suggest that events that take place far apart can be aspects if the same actual entity. We show that this takes care of Lovejoy's objection to Whitehead's system.

  14. 'Mysticism' in quantum mechanics: the forgotten controversy

    NASA Astrophysics Data System (ADS)

    Marin, Juan Miguel

    2009-07-01

    This paper argues that a European controversy over a 'mystical' hypothesis, one assigning the mind a role to play at the material level of reality, shaped much of the debate over the interpretation of the quantum equations. It traces back the controversy to the past two decades, beginning in the late 1920s—birth of quantum theory—and concluding with Erwin Schrödinger's lectures published as 'Mind and Matter'. Becoming aware of the issues at stake can help us understand the historical, philosophical and cultural background from which today's physics emerged.

  15. Optimal state discrimination and unstructured search in nonlinear quantum mechanics

    NASA Astrophysics Data System (ADS)

    Childs, Andrew M.; Young, Joshua

    2016-02-01

    Nonlinear variants of quantum mechanics can solve tasks that are impossible in standard quantum theory, such as perfectly distinguishing nonorthogonal states. Here we derive the optimal protocol for distinguishing two states of a qubit using the Gross-Pitaevskii equation, a model of nonlinear quantum mechanics that arises as an effective description of Bose-Einstein condensates. Using this protocol, we present an algorithm for unstructured search in the Gross-Pitaevskii model, obtaining an exponential improvement over a previous algorithm of Meyer and Wong. This result establishes a limitation on the effectiveness of the Gross-Pitaevskii approximation. More generally, we demonstrate similar behavior under a family of related nonlinearities, giving evidence that the ability to quickly discriminate nonorthogonal states and thereby solve unstructured search is a generic feature of nonlinear quantum mechanics.

  16. Statistical Structures Underlying Quantum Mechanics and Social Science

    NASA Astrophysics Data System (ADS)

    Wright, Ron

    2007-08-01

    Common observations of the unpredictability of human behavior and the influence of one question on the answer to another suggest social science experiments are probabilistic and may be mutually incompatible with one another, characteristics attributed to quantum mechanics (as distinguished from classical mechanics). This paper examines this superficial similarity in depth using the Foulis-Randall Operational Statistics language. In contradistinction to physics, social science deals with complex, open systems for which the set of possible experiments is unknowable and outcome interference is a graded phenomenon resulting from the ways the human brain processes information. It is concluded that social science is, in some ways, less classical than quantum mechanics, but that generalized quantum structures may provide appropriate descriptions of social science experiments. Specific challenges to extending quantum structures to social science are identified.

  17. Virtual Learning Environment for Interactive Engagement with Advanced Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Pedersen, Mads Kock; Skyum, Birk; Heck, Robert; Müller, Romain; Bason, Mark; Lieberoth, Andreas; Sherson, Jacob F.

    2016-06-01

    A virtual learning environment can engage university students in the learning process in ways that the traditional lectures and lab formats cannot. We present our virtual learning environment StudentResearcher, which incorporates simulations, multiple-choice quizzes, video lectures, and gamification into a learning path for quantum mechanics at the advanced university level. StudentResearcher is built upon the experiences gathered from workshops with the citizen science game Quantum Moves at the high-school and university level, where the games were used extensively to illustrate the basic concepts of quantum mechanics. The first test of this new virtual learning environment was a 2014 course in advanced quantum mechanics at Aarhus University with 47 enrolled students. We found increased learning for the students who were more active on the platform independent of their previous performances.

  18. Multiple-event probability in general-relativistic quantum mechanics

    SciTech Connect

    Hellmann, Frank; Mondragon, Mauricio; Perez, Alejandro; Rovelli, Carlo

    2007-04-15

    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.

  19. Classical and Quantum-Mechanical State Reconstruction

    ERIC Educational Resources Information Center

    Khanna, F. C.; Mello, P. A.; Revzen, M.

    2012-01-01

    The aim of this paper is to present the subject of state reconstruction in classical and in quantum physics, a subject that deals with the experimentally acquired information that allows the determination of the physical state of a system. Our first purpose is to explain a method for retrieving a classical state in phase space, similar to that…

  20. Classical and Quantum-Mechanical State Reconstruction

    ERIC Educational Resources Information Center

    Khanna, F. C.; Mello, P. A.; Revzen, M.

    2012-01-01

    The aim of this paper is to present the subject of state reconstruction in classical and in quantum physics, a subject that deals with the experimentally acquired information that allows the determination of the physical state of a system. Our first purpose is to explain a method for retrieving a classical state in phase space, similar to that

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

    NASA Astrophysics Data System (ADS)

    Lehner, Christoph Albert

    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.

  2. AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.

    PubMed

    Swails, Jason; Zhu, Tong; He, Xiao; Case, David A

    2015-10-01

    We evaluate the performance of the automated fragmentation quantum mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and nucleic acid NMR chemical shifts. The AF-QM/MM approach models solvent effects implicitly through a set of surface charges computed using the Poisson-Boltzmann equation, and it can also be combined with an explicit solvent model through the placement of water molecules in the first solvation shell around the solute; the latter substantially improves the accuracy of chemical shift prediction of protons involved in hydrogen bonding with solvent. We also compare the performance of AF-QM/MM on proteins and nucleic acids with two leading empirical chemical shift prediction programs SHIFTS and SHIFTX2. Although the empirical programs outperform AF-QM/MM in predicting chemical shifts, the differences are in some cases small, and the latter can be applied to chemical shifts on biomolecules which are outside the training set employed by the empirical programs, such as structures containing ligands, metal centers, and non-standard residues. The AF-QM/MM described here is implemented in version 5 of the SHIFTS software, and is fully automated, so that only a structure in PDB format is required as input. PMID:26232926

  3. Evading Quantum Mechanics: Engineering a Classical Subsystem within a Quantum Environment

    NASA Astrophysics Data System (ADS)

    Tsang, Mankei; Caves, Carlton M.

    2012-07-01

    Quantum mechanics is potentially advantageous for certain information-processing tasks, but its probabilistic nature and requirement of measurement backaction often limit the precision of conventional classical information-processing devices, such as sensors and atomic clocks. Here we show that, by engineering the dynamics of coupled quantum systems, it is possible to construct a subsystem that evades the measurement backaction of quantum mechanics, at all times of interest, and obeys any classical dynamics, linear or nonlinear, that we choose. We call such a system a quantum-mechanics-free subsystem (QMFS). All of the observables of a QMFS are quantum-nondemolition (QND) observables; moreover, they are dynamical QND observables, thus demolishing the widely held belief that QND observables are constants of motion. QMFSs point to a new strategy for designing classical information-processing devices in regimes where quantum noise is detrimental, unifying previous approaches that employ QND observables, backaction evasion, and quantum noise cancellation. Potential applications include gravitational-wave detection, optomechanical-force sensing, atomic magnetometry, and classical computing. Demonstrations of dynamical QMFSs include the generation of broadband squeezed light for use in interferometric gravitational-wave detection, experiments using entangled atomic-spin ensembles, and implementations of the quantum Toffoli gate.

  4. Quantum Mechanics and the Role of Time:. are Quantum Systems Markovian?

    NASA Astrophysics Data System (ADS)

    Durt, Thomas

    2013-06-01

    The predictions of the Quantum Theory have been verified so far with astonishingly high accuracy. Despite of its impressive successes, the theory still presents mysterious features such as the border line between the classical and quantum world, or the deep nature of quantum nonlocality. These open questions motivated in the past several proposals of alternative and/or generalized approaches. We shall discuss in the present paper alternative theories that can be infered from a reconsideration of the status of time in quantum mechanics. Roughly speaking, quantum mechanics is usually formulated as a memory free (Markovian) theory at a fundamental level, but alternative, nonMarkovian, formulations are possible, and some of them can be tested in the laboratory. In our paper we shall give a survey of these alternative proposals, describe related experiments that were realized in the past and also formulate new experimental proposals.

  5. Comment on 'Nonlocality, Counterfactuals and Quantum Mechanics'

    SciTech Connect

    Stapp, H.P.

    1999-04-14

    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.

  6. Comment on ``Nonlocality, counterfactuals, and quantum mechanics''

    NASA Astrophysics Data System (ADS)

    Stapp, Henry P.

    1999-09-01

    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.

  7. Randomness in quantum mechanics - nature's ultimate cryptogram?

    NASA Astrophysics Data System (ADS)

    Erber, T.; Putterman, S.

    1985-11-01

    The possibility that a single atom irradiated by coherent light will be equivalent to an infinite computer with regard to its ability to generate random numbers is addressed. A search for unexpected patterns of order by crypt analysis of the telegraph signal generated by the on/off time of the atom's fluorescence is described. The results will provide new experimental tests of the fundamental principles of quantum theory.

  8. Quantum mechanics from an equivalence principle

    SciTech Connect

    Faraggi, A.E.; Matone, M.

    1997-05-15

    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.

  9. Assessing Expertise in Quantum Mechanics using Categorization Task

    NASA Astrophysics Data System (ADS)

    Lin, Shih-Yin; Singh, Chandralekha

    2009-11-01

    We discuss the categorization of 20 quantum mechanics problems by 6 physics professors and 22 undergraduate students from two honors-level quantum mechanics courses. Professors and students were asked to categorize the problems based upon similarity of solution. We also had individual discussions with professors who categorized the problems. Faculty members' categorizations were overall rated better than those of students by three faculty members who evaluated all of the categorizations. But the categories created by faculty members were more diverse compared to the uniformity of the categories they created when asked to categorize introductory mechanics problems.

  10. Student understanding of time dependence in quantum mechanics

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] The time evolution of quantum states is arguably one of the more difficult ideas in quantum mechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing the key role of the energy eigenbasis in determining the time dependence of wave functions. Through analysis of student responses to a set of four interrelated tasks, we categorize some of the difficulties that underlie common errors. The conceptual and reasoning difficulties that have been identified are illustrated through student responses to four sets of questions administered at different points in a junior-level course on quantum mechanics. Evidence is also given that the problems persist throughout undergraduate instruction and into the graduate level.

  11. A modified Lax-Phillips scattering theory for quantum mechanics

    SciTech Connect

    Strauss, Y.

    2015-07-15

    The Lax-Phillips scattering theory is an appealing abstract framework for the analysis of scattering resonances. Quantum mechanical adaptations of the theory have been proposed. However, since these quantum adaptations essentially retain the original structure of the theory, assuming the existence of incoming and outgoing subspaces for the evolution and requiring the spectrum of the generator of evolution to be unbounded from below, their range of applications is rather limited. In this paper, it is shown that if we replace the assumption regarding the existence of incoming and outgoing subspaces by the assumption of the existence of Lyapunov operators for the quantum evolution (the existence of which has been proved for certain classes of quantum mechanical scattering problems), then it is possible to construct a structure analogous to the Lax-Phillips structure for scattering problems for which the spectrum of the generator of evolution is bounded from below.

  12. Six-dimensional space-time from quaternionic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Brody, Dorje C.; Graefe, Eva-Maria

    2011-12-01

    Quaternionic quantum Hamiltonians describing nonrelativistic spin particles require the ambient physical space to have five dimensions. The quantum dynamics of a spin-(1)/(2) particle system characterized by a generic Hamiltonian is worked out in detail. It is shown that there exists, within the structure of quaternionic quantum mechanics, a canonical reduction to three spatial dimensions upon which standard quantum theory is retrieved. In this dimensional reduction, three of the five dynamical variables are shown to oscillate around a cylinder, thus behaving in a quasi-one-dimensional manner at large distances. An analogous mechanism is shown to exist in the case of octavic Hamiltonians, where the ambient physical space has nine dimensions. Possible experimental tests in search for the signature of extra dimensions at low energies are briefly discussed.

  13. Models on the boundary between classical and quantum mechanics.

    PubMed

    Hooft, Gerard 't

    2015-08-01

    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 cannot 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 this report, several such counterexamples are shown. These are quantum models that do have a classical origin. The most curious of these models is superstring theory. So now the question is asked: how can such a model feature 'conspiracy', and how bad is that? Is there conspiracy in the vacuum fluctuations? Arguments concerning Bell's theorem are further sharpened. PMID:26124246

  14. Diffraction theory in therms of quantum mechanics and relativity

    NASA Astrophysics Data System (ADS)

    Arsenault, Henri H.; Garcia-Martinez, Pascuala

    2001-12-01

    Diffraction properties of light can be derived from Quantum Mechanics and Relativity. Using the fact that position and momentum are conjugate variables, we show that the momentum distribution of light coincides with the well-known angular spectrum distribution. The momentum distribution links quantum theory and relativity to classical diffraction theory. We also show that the Huygens Principle and the momentum distribution are conjugate expressions at the diffraction aperture. These considerations lead to the geometrical theory of diffraction.

  15. Entropy Production and Equilibration in Yang-Mills Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Tsai, Hung-Ming

    Entropy production in relativistic heavy-ion collisions is an important physical quantity for studying the equilibration and thermalization of hot matters of quantum chromodynamics (QCD). To formulate a nontrivial definition of entropy for an isolated quantum system, a certain kind of coarse graining may be applied so that the entropy for this isolated quantum system depends on time explicitly. The Husimi distribution, which is a coarse grained distribution in the phase space, is a suitable candidate for this approach. We proposed a general and systematic method of solving the equation of motion of the Husimi distribution for an isolated quantum system. The Husimi distribution is positive (semi-)definite all over the phase space. In this method, we assume the Husimi distribution is composed of a large number of Gaussian test functions. The equation of motion of the Husimi distribution, formulated as a partial differential equation, can be transformed into a system of ordinary differential equations for the centers and the widths of these Gaussian test functions. We numerically solve the system of ordinary differential equations for the centers and the widths of these test functions to obtain the Husimi distribution as a function of time. To ensure the numerical solutions of the trajectories of the test particles preserve physical conservation laws, we obtain a constant of motion for the quantum system. We constructed a coarse grained Hamiltonian whose expectation value is exactly conserved. The conservation of the coarse grained energy confirms the validity of this method. Moreover, we calculated the time evolution of the coarse grained entropy for a model system (Yang-Mills quantum mechanics). Yang-Mills quantum mechanics is a quantum system whose classical correspondence possesses chaotic behaviors. The numerical results revealed that the coarse grained entropy for Yang-Mills quantum mechanics saturates to a value that coincides with the microcanonical entropy corresponding to the energy of the system. Our results confirmed the validity of the framework of first-principle evaluation of the coarse grained entropy growth rate. We show that, in the energy regime under study, the relaxation time for the entropy production in Yang-Mills quantum mechanics is approximately the same as the characteristic time of the system, indicating fast equilibration of the system. Fast equilibration of Yang-Mills quantum mechanics is consistent to current understanding of fast equilibration of hot QCD matter in relativistic heavy-ion collisions.

  16. Investigations of fundamental phenomena in quantum mechanics with neutrons

    NASA Astrophysics Data System (ADS)

    Hasegawa, Yuji

    2014-04-01

    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 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.

  17. Reconstruction of Gaussian quantum mechanics from Liouville mechanics with an epistemic restriction

    NASA Astrophysics Data System (ADS)

    Bartlett, Stephen D.; Rudolph, Terry; Spekkens, Robert W.

    2012-07-01

    How would the world appear to us if its ontology was that of classical mechanics but every agent faced a restriction on how much they could come to know about the classical state? We show that in most respects it would appear to us as quantum. The statistical theory of classical mechanics, which specifies how probability distributions over phase space evolve under Hamiltonian evolution and under measurements, is typically called Liouville mechanics, so the theory we explore here is Liouville mechanics with an epistemic restriction. The particular epistemic restriction we posit as our foundational postulate specifies two constraints. The first constraint is a classical analog of Heisenberg's uncertainty principle; the second-order moments of position and momentum defined by the phase-space distribution that characterizes an agent's knowledge are required to satisfy the same constraints as are satisfied by the moments of position and momentum observables for a quantum state. The second constraint is that the distribution should have maximal entropy for the given moments. Starting from this postulate, we derive the allowed preparations, measurements, and transformations and demonstrate that they are isomorphic to those allowed in Gaussian quantum mechanics and generate the same experimental statistics. We argue that this reconstruction of Gaussian quantum mechanics constitutes additional evidence in favor of a research program wherein quantum states are interpreted as states of incomplete knowledge and that the phenomena that do not arise in Gaussian quantum mechanics provide the best clues for how one might reconstruct the full quantum theory.

  18. Quantum mechanics, gravity and modified quantization relations.

    PubMed

    Calmet, Xavier

    2015-08-01

    In this paper, we investigate a possible energy scale dependence of the quantization rules and, in particular, from a phenomenological point of view, an energy scale dependence of an effective [Formula: see text] (reduced Planck's constant). We set a bound on the deviation of the value of [Formula: see text] at the muon scale from its usual value using measurements of the anomalous magnetic moment of the muon. Assuming that inflation has taken place, we can conclude that nature is described by a quantum theory at least up to an energy scale of about 10(16) GeV. PMID:26124253

  19. Measuring the quantum mechanical wave function

    NASA Astrophysics Data System (ADS)

    Raymer, M. G.

    1997-05-01

    In the past few years experimenters have learned how to determine the complete quantum state of an ensemble of particles or fields which have been prepared according to some unknown procedure. Through these experiments they have answered a question posed by W. Pauli in the 1930s. The methods used involve measuring statistical distributions of a well chosen set of physical observables and using a tomographic inversion algorithm to reconstruct the Wigner function and its corresponding wave function or density matrix. Recontructions have been successfully carried out in atomic, molecular, and optical physics. The development of these procedures helps to firm up the interpretation of the Schrodinger wave function.

  20. The Many Problems with Quantum Mechanics from the Earliest Days on and How the Theory of Quantum Mechanics on Phase Space Addresses Them

    NASA Astrophysics Data System (ADS)

    Schroeck, Franklin E.

    2015-12-01

    We review the problems with quantum mechanics by translating or interpreting leading specialists in the field. Then we obtain a theory called quantum mechanics on phase space which is immune to these problems. Finally, we see how these problems are addressed by quantum mechanics on phase space.

  1. Quantum mechanisms of density wave transport

    PubMed Central

    Miller, John H.; Wijesinghe, Asanga I.

    2012-01-01

    We report on new developments in the quantum picture of correlated electron transport in charge and spin density waves. The model treats the condensate as a quantum fluid in which charge soliton domain wall pairs nucleate above a Coulomb blockade threshold field. We employ a time-correlated soliton tunneling model, analogous to the theory of time-correlated single electron tunneling, to interpret the voltage oscillations and nonlinear current-voltage characteristics above threshold. An inverse scaling relationship between threshold field and dielectric response, originally proposed by Grüner, emerges naturally from the model. Flat dielectric and other ac responses below threshold in NbSe3 and TaS3, as well as small density wave phase displacements, indicate that the measured threshold is often much smaller than the classical depinning field. In some materials, the existence of two distinct threshold fields suggests that both soliton nucleation and classical depinning may occur. In our model, the ratio of electrostatic charging to pinning energy helps determine whether soliton nucleation or classical depinning dominates. PMID:22711979

  2. Are nonlinear discrete cellular automata compatible with quantum mechanics?

    NASA Astrophysics Data System (ADS)

    Elze, Hans-Thomas

    2015-07-01

    We consider discrete and integer-valued cellular automata (CA). A particular class of which comprises “Hamiltonian CA” with equations of motion that bear similarities to Hamilton's equations, while they present discrete updating rules. The dynamics is linear, quite similar to unitary evolution described by the Schrödinger equation. This has been essential in our construction of an invertible map between such CA and continuous quantum mechanical models, which incorporate a fundamental discreteness scale. Based on Shannon's sampling theory, it leads, for example, to a one-to-one relation between quantum mechanical and CA conservation laws. The important issue of linearity of the theory is examined here by incorporating higher-order nonlinearities into the underlying action. These produce inconsistent nonlocal (in time) effects when trying to describe continuously such nonlinear CA. Therefore, in the present framework, only linear CA and local quantum mechanical dynamics are compatible.

  3. Quantum-mechanical transport equation for atomic systems.

    NASA Technical Reports Server (NTRS)

    Berman, P. R.

    1972-01-01

    A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

  4. A deformation quantization theory for noncommutative quantum mechanics

    SciTech Connect

    Costa Dias, Nuno; Prata, Joao Nuno; Gosson, Maurice de; Luef, Franz

    2010-07-15

    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)].

  5. The symplectic egg in classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    de Gosson, Maurice A.

    2013-05-01

    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.

  6. Classical and quantum mechanical motion in magnetic fields

    NASA Astrophysics Data System (ADS)

    Franklin, J.; Cole Newton, K.

    2016-04-01

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

  7. Mechanical Resonators for Quantum Optomechanics Experiments at Room Temperature

    NASA Astrophysics Data System (ADS)

    Norte, R. A.; Moura, J. P.; Gröblacher, S.

    2016-04-01

    All quantum optomechanics experiments to date operate at cryogenic temperatures, imposing severe technical challenges and fundamental constraints. Here, we present a novel design of on-chip mechanical resonators which exhibit fundamental modes with frequencies f and mechanical quality factors Qm sufficient to enter the optomechanical quantum regime at room temperature. We overcome previous limitations by designing ultrathin, high-stress silicon nitride (Si3 N4 ) membranes, with tensile stress in the resonators' clamps close to the ultimate yield strength of the material. By patterning a photonic crystal on the SiN membranes, we observe reflectivities greater than 99%. These on-chip resonators have remarkably low mechanical dissipation, with Qm˜108, while at the same time exhibiting large reflectivities. This makes them a unique platform for experiments towards the observation of massive quantum behavior at room temperature.

  8. Quantum-mechanical description of Faraday rotation in a single quantum dot

    NASA Astrophysics Data System (ADS)

    Ma, Yanjun; Levy, Jeremy

    2008-03-01

    Faraday rotation is one way to realize quantum non-demolition (QND) measurement of electron spin in a quantum dot. In the literature, it has been semiclassically modeled based on quantized electron spin states and classical electromagnetic fields. We have developed a fully quantum- mechanical model to describe Faraday rotation in single quantum dots, using an extension of the Jaynes-Cumming model which includes quantum Stokes operators. The intrinsic noise of Faraday rotation that results from the interaction between photon and electron is quantified under this model. Some effects, such as hyperfine interactions and transitions between off-resonant states such as light hole and conduction band electron states, and have not been included in our calculation. It is believed that these effects will affect the dynamics of spin and based on the current model, our calculation could be extended to examine the behavior of Faraday rotation with these effects included. This work was supported by NSF-DMR-0602846.

  9. Assessing and improving student understanding of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Singh, Chandralekha

    2006-02-01

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

  10. PREFACE: Progress in supersymmetric quantum mechanics

    NASA Astrophysics Data System (ADS)

    Aref'eva, I.; Fernández, D. J.; Hussin, V.; Negro, J.; Nieto, L. M.; Samsonov, B. F.

    2004-10-01

    The theory of integrable systems is grounded in the very beginning of theoretical physics: Kepler's system is an integrable system. This field of dynamical systems, where one looks for exact solutions of the equations of motion, has attracted most of the great figures in mathematical physics: Euler, Lagrange, Jacobi, etc. Liouville was the first to formulate the precise mathematical conditions ensuring solvability `by quadrature' of the dynamical equations, and his theorem still lies at the heart of the recent developments. The modern era started about thirty years ago with the systematic formulation of soliton solutions to nonlinear wave equations. Since then, impressive developments arose both for the classical and the quantum theory. Subtle mathematical techniques were devised for the resolution of these theories, relying on algebra (group theory), analysis and algebraic geometry (Riemann theory of surfaces). We therefore clearly see that the theory of integrable systems lies ab initio at a crossing of physics and mathematics, and that the developments of these last thirty years have strengthened this dual character, which makes it into an archetypal domain of mathematical physics. As regards the classical theory, beyond the direct connections to the various domains of classical soliton physics (hydrodynamics, condensed matter physics, laser optics, particle physics, plasma, biology or information coding), one has witnessed in these recent years more unexpected (and for some of them not yet well understood) connections to a priori farther fields of theoretical physics: string theory (through matrix models), topological field theories (two dimensional Yang--Mills, three dimensional Chern--Simons--Witten), or supersymmetric field theories (for instance the correspondence discovered by Seiberg and Witten between classical integrable models and quantum potentials). Quantum integrable theories provide examples of exactly (non perturbatively) solvable physical models. They thus allow one to obtain descriptions of non trivial phenomena such as second order phase transition in condensed systems (spin lattices) and exact solution of relativistic quantum field theories (Sine--Gordon...). On the other hand, they supply an excellent example of fruitful interface between physics and mathematics: the theory of quantum groups (and the germane theory of special functions) is a perfect illustration of this rôle and perspectives of such new developments appear very promising. The purpose of the first RAQIS meeting was to bring together researchers from the various fields of mathematics and physics connected to the theory of quantum integrable systems. This conference was held in the framework of the European TMR network EUCLID `Integrable models and applications: from strings to condensed matter', contract number HPRN-CT-2002-00325. The RAQIS03 meeting took place at the Laboratoire d'Annecy-le-vieux de Physique Théorique (LAPTH, France) from 25 March to 28 March, 2003. The organising committee consisted of Daniel Arnaudon, Jean Avan, Luc Frappat, Éric Ragoucy and Paul Sorba. Financial support was provided by Université de Savoie and CNRS-DRI (Centre National de la Recherche Scientifique, Direction des Relations Internationales). In particular various scientific contacts with several Japanese participants were initiated thanks to the CNRS PICS contract number 911. This special issue of Journal of Physics A: Mathematical and General is dedicated to the subject of the RAQIS03 meeting in Annecy-le-vieux. Most of the contributors to this issue took part in the meeting, but this volume does not aim to be a proceedings in the usual sense of the word: contributions do not necessarily coincide with the reports presented at the meeting, nor are the contributors restricted exclusively to those people that were present. The intention of the special issue is to benefit from the occasion offered by the RAQIS03 meeting to highlight the important new areas in quantum integrability, by collecting together in one single volume a selection of articles reflecting the scope of the meeting. All contributions to this special issue are original research papers, but by collecting together we feel that we offer a better context for the work and an insight into the new directions where this research is leading. specialists and also to newcomers in this domain. Finally, we would like to warmly thank all the participants and speakers as well as all the authors and contributors to this issue.

  11. Statistical mechanical studies on the information processing with quantum fluctuation

    NASA Astrophysics Data System (ADS)

    Otsubo, Yosuke; Inoue, Jun-Ichi; Nagata, Kenji; Okada, Masato

    2014-03-01

    Quantum fluctuation induces the tunneling between states in a system and then can be used in combinatorial optimization problems. Such an algorithm is called quantum adiabatic computing. In this work, we investigate the quality of an information processing based on Bayes inference with the quantum fluctuation through the statistical mechanical approach. We then focus on the error correcting codes and CDMA multiuser demodulation which are described by conventional solvable spin glass models and can be analyzed by replica method in the thermodynamic limit. Introducing the quantum fluctuation into the decoding process of each problem, which is called quantum maximizer of the posteriori probability (QMPM) estimate, we analyze the decoding quality and then compare the results with those by the conventional MPM estimate which corresponds to finite temperature decoding From our limited results, the MPM based on the quantum fluctuation seems to achieve the same decoding quality as the thermal MPM does. We clarify the relationship between the optimal amplitude of transverse field and temperature for the mixture of quantum and classical MPMs. This work is supported by JSPS KAKENHI Grant Numbers 12J06501, 25330283, 25120009.

  12. The Misapplication of Probability Theory in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Racicot, Ronald

    2014-03-01

    This article is a revision of two papers submitted to the APS in the past two and a half years. In these papers, arguments and proofs are summarized for the following: (1) The wrong conclusion by EPR that Quantum Mechanics is incomplete, perhaps requiring the addition of ``hidden variables'' for completion. Theorems that assume such ``hidden variables,'' such as Bell's theorem, are also wrong. (2) Quantum entanglement is not a realizable physical phenomenon and is based entirely on assuming a probability superposition model for quantum spin. Such a model directly violates conservation of angular momentum. (3) Simultaneous multiple-paths followed by a quantum particle traveling through space also cannot possibly exist. Besides violating Noether's theorem, the multiple-paths theory is based solely on probability calculations. Probability calculations by themselves cannot possibly represent simultaneous physically real events. None of the reviews of the submitted papers actually refuted the arguments and evidence that was presented. These analyses should therefore be carefully evaluated since the conclusions reached have such important impact in quantum mechanics and quantum information theory.

  13. Statistical Mechanics of Classical and Quantum Computational Complexity

    NASA Astrophysics Data System (ADS)

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

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

  14. Quantum-mechanical treatment of an electron undergoing synchrotron radiation.

    NASA Technical Reports Server (NTRS)

    White, D.

    1972-01-01

    The problem of an electron moving perpendicular to an intense magnetic field is approached from the framework of quantum mechanics. A numerical solution to the related rate equations describing the probabilities of occupation of the electron's energy states is put forth along with the expected errors involved. The quantum-mechanical approach is found to predict a significant amount of energy broadening with time for an initially monoenergetic electron beam entering a region of an intense magnetic field as long as the product of initial energy and magnetic field is of order 50 MG BeV or larger.

  15. Spacetime alternatives in the quantum mechanics of a relativistic particle

    SciTech Connect

    Whelan, J.T. Isaac Newton Institute for Mathematical Sciences, 20 Clarkson Road, Cambridge, CB3 0EH )

    1994-11-15

    Hartle's generalized quantum mechanics formalism is used to examine spacetime coarse grainings, i.e., sets of alternatives defined with respect to a region extended in time as well as space, in the quantum mechanics of a free relativistic particle. For a simple coarse graining and suitable initial conditions, tractable formulas are found for branch wave functions. Despite the nonlocality of the positive-definite version of the Klein-Gordon inner product, which means that nonoverlapping branches are not sufficient to imply decoherence, some initial conditions are found to give decoherence and allow the consistent assignment of probabilities.

  16. Hilbert space for quantum mechanics on superspace

    NASA Astrophysics Data System (ADS)

    Coulembier, K.; De Bie, H.

    2011-06-01

    In superspace a realization of {sl}_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}_2-representation is proven. Finally, the Heisenberg uncertainty principle for the super Fourier transform is constructed.

  17. Hilbert space for quantum mechanics on superspace

    SciTech Connect

    Coulembier, K.; De Bie, H.

    2011-06-15

    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.

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

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2015-10-01

    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-à-vis quantum mechanics. I close by briefly addressing some of the implications of the argument presented here for the current state of fundamental physics.

  19. Quantum Squeezing of Motion in a Mechanical Resonator

    NASA Astrophysics Data System (ADS)

    Wollman, Emma E.

    Quantum mechanics places limits on the minimum energy of a harmonic oscillator via the ever-present "zero-point" fluctuations of the quantum ground state. Through squeezing, however, it is possible to decrease the noise of a single motional quadrature below the zero-point level as long as noise is added to the orthogonal quadrature. While squeezing below the quantum noise level was achieved decades ago with light, quantum squeezing of the motion of a mechanical resonator is a more difficult prospect due to the large thermal occupations of megahertz-frequency mechanical devices even at typical dilution refrigerator temperatures of ~ 10 mK. Kronwald, Marquardt, and Clerk (2013) propose a method of squeezing a single quadrature of mechanical motion below the level of its zero-point fluctuations, even when the mechanics starts out with a large thermal occupation. The scheme operates under the framework of cavity optomechanics, where an optical or microwave cavity is coupled to the mechanics in order to control and read out the mechanical state. In the proposal, two pump tones are applied to the cavity, each detuned from the cavity resonance by the mechanical frequency. The pump tones establish and couple the mechanics to a squeezed reservoir, producing arbitrarily-large, steady-state squeezing of the mechanical motion. In this dissertation, I describe two experiments related to the implementation of this proposal in an electromechanical system. I also expand on the theory presented in Kronwald et. al. to include the effects of squeezing in the presence of classical microwave noise, and without assumptions of perfect alignment of the pump frequencies. In the first experiment, we produce a squeezed thermal state using the method of Kronwald et. al. We perform back-action evading measurements of the mechanical squeezed state in order to probe the noise in both quadratures of the mechanics. Using this method, we detect single-quadrature fluctuations at the level of 1.09 +/- 0.06 times the quantum zero-point motion. In the second experiment, we measure the spectral noise of the microwave cavity in the presence of the squeezing tones and fit a full model to the spectrum in order to deduce a quadrature variance of 0.80 +/- 0.03 times the zero-point level. These measurements provide the first evidence of quantum squeezing of motion in a mechanical resonator.

  20. Quantum Theory Without Waves: A Way of Eliminating Quantum Mechanical Paradoxes?

    NASA Astrophysics Data System (ADS)

    Cini, Marcello

    1. In his book The Philosophy of Quantum Mechanics Max Jammer writes: "The double nature of the macroscopic apparatus (on the one hand a classical Object and on the other hand obeying quantum mechanical laws) remained a somewhat questionable or at least obscure feature in Bohr's conception of quantum mechanical measurements." [l] It is fair to say that this ambiguity is still with us, after more than seventy years. Two related questions are still discussed within the small community of physicists who want to understand better the nature and the meaning of our fundamental theory of matter. On the one hand, one may ask: (a) How is it possible that classical objects with definite and context independent values of their dynamical variables exist, given that the laws of Quantum Mechanics forbid this possibility? On the other hand one may reverse the question and ask: (b) How is it possible that macroscopic objects, which, according to our everyday experience usually behave classically, may Show, under suitable circumstances, the bizarre behaviour predicted by Quantum Mechanics?

  1. EDITORIAL: Focus on Mechanical Systems at the Quantum Limit FOCUS ON MECHANICAL SYSTEMS AT THE QUANTUM LIMIT

    NASA Astrophysics Data System (ADS)

    Aspelmeyer, Markus; Schwab, Keith

    2008-09-01

    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 keep submission to this Focus Issue open for some time and invite everyone to share their latest results with us. And finally, a note to our fellow colleagues: keep up the good work! We would like to call the next Focus Issue 'Mechanical Systems IN the Quantum Regime'. Focus on Mechanical Systems at the Quantum Limit Contents Classical to quantum transition of a driven nonlinear nanomechanical resonator Itamar Katz, Ron Lifshitz, Alex Retzker and Raphael Straub Experimental optomechanics with silicon micromirrors Olivier Arcizet, Chiara Molinelli, Tristan Briant, Pierre-François Cohadon, Antoine Heidmann, Jean-Marie Mackowski, Christophe Michel, Laurent Pinard, Olivier Français and Lionel Rousseau Nonlinear quantum metrology using coupled nanomechanical resonators M J Woolley, G J Milburn and Carlton M Caves All mechanical mixing by means of orthogonally coupled cantilevers A Knoll, O Züger and U Duerig Parametric coupling between macroscopic quantum resonators L Tian, M S Allman and R W Simmonds Quantum noise in a nanomechanical Duffing resonator E Babourina-Brooks, A Doherty and G J Milburn Creating and verifying a quantum superposition in a micro-optomechanical system Dustin Kleckner, Igor Pikovski, Evan Jeffrey, Luuk Ament, Eric Eliel, Jeroen van den Brink and Dirk Bouwmeester Ground-state cooling of a nanomechanical resonator via a Cooper-pair box qubit Konstanze Jaehne, Klemens Hammerer and Margareta Wallquist Dissipation in circuit quantum electrodynamics: lasing and cooling of a low-frequency oscillator Julian Hauss, Arkady Fedorov, Stephan André, Valentina Brosco, Carsten Hutter, Robin Kothari, Sunil Yeshwanth, Alexander Shnirman and Gerd Schön Route to ponderomotive entanglement of light via optically trapped mirrors Christopher Wipf, Thomas Corbitt, Yanbei Chen and Nergis Mavalvala Nanomechanical-resonator-assisted induced transparency in a Cooper-pair box system Xiao-Zhong Yuan, Hsi-Sheng Goan, Chien-Hung Lin, Ka-Di Zhu and Yi-Wen Jiang High-sensitivity monitoring of micromechanical vibration using optical whispering gallery mode resonators A Schliesser, G Anetsberger, R Rivière, O Arcizet and T J Kippenberg Optomechanical to mechanical entanglement transformation Giovanni Vacanti, Mauro Paternostro, G Massimo Palma and Vlatko Vedral The optomechanical instability in the quantum regime Max Ludwig, Björn Kubala and Florian Marquardt Quantum limits of photothermal and radiation pressure cooling of a movable mirror M Pinard and A Dantan Mechanical feedback in the high-frequency limit R El Boubsi, O Usmani and Ya M Blanter Back-action evasion and squeezing of a mechanical resonator using a cavity detector A A Clerk, F Marquardt and K Jacobs Simultaneous cooling and entanglement of mechanical modes of a micromirror in an optical cavity Claudiu Genes, David Vitali and Paolo Tombesi Dispersive optomechanics: a membrane inside a cavity A M Jayich, J C Sankey, B M Zwickl, C Yang, J D Thompson, S M Girvin, A A Clerk, F Marquardt and J G E Harris Cavity-assisted backaction cooling of mechanical resonators I Wilson-Rae, N Nooshi, J Dobrindt, T J Kippenberg and W Zwerger Cavity cooling of a nanomechanical resonator by light scattering I Favero and K Karrai Probing the quantum coherence of a nanomechanical resonator using a superconducting qubit: II. Implementation M P Blencowe and A D Armour Probing the quantum coherence of a nanomechanical resonator using a superconducting qubit: I. Echo scheme A D Armour and M P Blencowe Nanoelectromechanics of suspended carbon nanotubes A K Hüttel, M Poot, B Witkamp and H S J van der Zant Prospects for cooling nanomechanical motion by coupling to a superconducting microwave resonator J D Teufel, C A Regal and K W Lehnert

  2. Quantum mechanics concept assessment: Development and validation study

    NASA Astrophysics Data System (ADS)

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-06-01

    As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum mechanics assessment tool (QMAT) to a multiple-choice (MC) format. Further question refinement, development of effective distractors, adding new questions, and robust statistical analysis has led to a 31-item quantum mechanics concept assessment (QMCA) test. The QMCA is used as post-test only to assess students' knowledge about five main topics of quantum measurement: the time-independent Schrödinger equation, wave functions and boundary conditions, time evolution, and probability density. During two years of testing and refinement, the QMCA has been given in alpha (N =61 ) and beta versions (N =263 ) to students in upper division quantum mechanics courses at 11 different institutions with an average post-test score of 54%. By allowing for comparisons of student learning across different populations and institutions, the QMCA provides instructors and researchers a more standard measure of effectiveness of different curricula or teaching strategies on student conceptual understanding of quantum mechanics. In this paper, we discuss the construction of effective distractors and the use of student interviews and expert feedback to revise and validate both questions and distractors. We include the results of common statistical tests of reliability and validity, which suggest the instrument is presently in a stable, usable, and promising form.

  3. Computational enzymology: modelling the mechanisms of biological catalysts.

    PubMed

    Mulholland, Adrian J

    2008-02-01

    Simulations and modelling [e.g. with combined QM/MM (quantum mechanics/molecular mechanics) methods] are increasingly important in investigations of enzyme-catalysed reaction mechanisms. Calculations offer the potential of uniquely detailed, atomic-level insight into the fundamental processes of biological catalysis. Highly accurate methods promise quantitative comparison with experiments, and reliable predictions of mechanisms, revolutionizing enzymology. PMID:18208378

  4. Ruling out multi-order interference in quantum mechanics.

    PubMed

    Sinha, Urbasi; Couteau, Christophe; Jennewein, Thomas; Laflamme, Raymond; Weihs, Gregor

    2010-07-23

    Quantum mechanics and gravitation are two pillars of modern physics. Despite their success in describing the physical world around us, they seem to be incompatible theories. There are suggestions that one of these theories must be generalized to achieve unification. For example, Born's rule--one of the axioms of quantum mechanics--could be violated. Born's rule predicts that quantum interference, as shown by a double-slit diffraction experiment, occurs from pairs of paths. A generalized version of quantum mechanics might allow multipath (i.e., higher-order) interference, thus leading to a deviation from the theory. We performed a three-slit experiment with photons and bounded the magnitude of three-path interference to less than 10(-2) of the expected two-path interference, thus ruling out third- and higher-order interference and providing a bound on the accuracy of Born's rule. Our experiment is consistent with the postulate both in semiclassical and quantum regimes. PMID:20651147

  5. Quantum mechanical force field for water with explicit electronic polarization

    PubMed Central

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

    2013-01-01

    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

  6. Quantum mechanical force field for water with explicit electronic polarization

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    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.

  7. Quantum mechanical force field for water with explicit electronic polarization

    SciTech Connect

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

    2013-08-07

    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.

  8. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    SciTech Connect

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

    2015-01-21

    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.

  9. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    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.

  10. Geometric control of quantum mechanical and nonlinear classical systems

    NASA Astrophysics Data System (ADS)

    Nelson, Richard Joseph

    1999-10-01

    Geometric control refers to the judicious use of the non- commuting nature of inputs and natural dynamics as the basis for control. The last few decades in control system theory have seen the application of differential geometry in proving several important properties of systems, including controllability and observability. Until recently, however, the results of this mathematical geometry have rarely been used as the basis for designing and implementing an actual controller. This thesis demonstrates the application of a judicious selection of inputs, so that if the system is proven to be controllable using geometric methods, one can design input sequences using the same geometry. A demonstration of this method is shown in simulating the attitude control of a satellite: a highly non-linear, non- holonomic control problem. Although not a practical method for large re-orientations of a typical satellite, the approach can be applied to other nonlinear systems. The method is also applied to the closed-loop performance of a quantum mechanical system to demonstrate the feasibility of coherent quantum feedback-something impossible using a conventional controller. Finally, the method is applied in the open-loop control of a quantum mechanical system: in this case, the creation of Greenberger-Horne-Zeilinger correlations among the nuclei of an ensemble of alanine molecules in a nuclear magnetic resonance spectrometer. In each case, the data demonstrate the usefulness of a geometric approach to control. In addition to demonstrations of geometric control in practice, the quantum mechanical experiments also demonstrate for the first time peculiar quantum correlations, including GHZ correlations, that have no classical analog. The quantum experiments further establish nuclear magnetic resonance as a viable and accessible testbed of quantum predictions and processes. (Copies available exclusively from MIT Libraries, Rm. 14- 0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.)

  11. Is Quantum Mechanics Incompatible with Newton's First Law?

    NASA Astrophysics Data System (ADS)

    Rabinowitz, Mario

    2008-04-01

    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.

  12. On the Lattice Structure of Probability Spaces in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Holik, Federico; Massri, César; Plastino, A.; Zuberman, Leandro

    2013-06-01

    Let {C} be the set of all possible quantum states. We study the convex subsets of {C} with attention focused on the lattice theoretical structure of these convex subsets and, as a result, find a framework capable of unifying several aspects of quantum mechanics, including entanglement and Jaynes' Max-Ent principle. We also encounter links with entanglement witnesses, which leads to a new separability criteria expressed in lattice language. We also provide an extension of a separability criteria based on convex polytopes to the infinite dimensional case and show that it reveals interesting facets concerning the geometrical structure of the convex subsets. It is seen that the above mentioned framework is also capable of generalization to any statistical theory via the so-called convex operational models' approach. In particular, we show how to extend the geometrical structure underlying entanglement to any statistical model, an extension which may be useful for studying correlations in different generalizations of quantum mechanics.

  13. Quantum Mechanics, Pattern Recognition, and the Mammalian Brain

    NASA Astrophysics Data System (ADS)

    Chapline, George

    2008-10-01

    Although the usual way of representing Markov processes is time asymmetric, there is a way of describing Markov processes, due to Schrodinger, which is time symmetric. This observation provides a link between quantum mechanics and the layered Bayesian networks that are often used in automated pattern recognition systems. In particular, there is a striking formal similarity between quantum mechanics and a particular type of Bayesian network, the Helmholtz machine, which provides a plausible model for how the mammalian brain recognizes important environmental situations. One interesting aspect of this relationship is that the "wake-sleep" algorithm for training a Helmholtz machine is very similar to the problem of finding the potential for the multi-channel Schrodinger equation. As a practical application of this insight it may be possible to use inverse scattering techniques to study the relationship between human brain wave patterns, pattern recognition, and learning. We also comment on whether there is a relationship between quantum measurements and consciousness.

  14. Quantum mechanics paradoxes at the phi-factory

    NASA Astrophysics Data System (ADS)

    Ghirardi, G. C.; Grassi, R.; Weber, T.

    1991-04-01

    We discuss the possibility of performing experiments allowing one to test quantum mechanics versus any local realistic model within the context of the physics at the phi-factory. After having sketched the main features of the physical process under consideration and having focused the locality requirements for it, we derive Bell's inequality for the two-meson system. Comparison with quantum predictions shows that the inequality is not violated for any choice of the parameters characterizing the measurement process. Contrary to the case of spin variables, there is then no way to exclude, by experiments at the phi-factory, the possibility of a local realistic description of the process. A recent suggestion about a test of quantum predictions versus the assumption of a spontaneous factorization mechanism, as well as the claimed validity of an inequality which is different from Bell's one, are also discussed. The general conclusion is that the phi-factory facility does not seem to open new ways of testing quantum mechanics versus alternative general schemes of the type which are usually regarded as worth considering the debate about locality and quantum mechanics. The concluding section is devoted to making clear our position with respect to the problems discussed. It is pointed out that, in our opinion, the existing experimental evidence makes already clear that one has to accept the 'mysterious' features of microscopic systems. The really crucial problem is that of investigating whether one can restore a coherent worldview which generally conforms with our experience at the macroscopic level, by keeping all highly successful predictions of quantum theory at the microscopic one.

  15. Quantum-mechanical theory of optomechanical Brillouin cooling

    SciTech Connect

    Tomes, Matthew; Bahl, Gaurav; Carmon, Tal; Marquardt, Florian

    2011-12-15

    We analyze how to exploit Brillouin scattering of light from sound for the purpose of cooling optomechanical devices and present a quantum-mechanical theory for Brillouin cooling. Our analysis shows that significant cooling ratios can be obtained with standard experimental parameters. A further improvement of cooling efficiency is possible by increasing the dissipation of the optical anti-Stokes resonance.

  16. Quantum Mechanics of the Einstein-Hopf Model.

    ERIC Educational Resources Information Center

    Milonni, P. W.

    1981-01-01

    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)

  17. The Hidden-Variables Controversy in Quantum Mechanics.

    ERIC Educational Resources Information Center

    Pinch, Trevor J.

    1979-01-01

    Describes the controversy over the hidden variable in quantum mechanics, especially over Bohm's theory, and the criticism and rejection it received as a result of the erroneous application of Von Neumann's impossibility proof, rather than Bohn's theory itself. Concludes that science, especially physics, is not permeated by social factors. (GA)

  18. Spin Kinetic Models of Plasmas - Semiclassical and Quantum Mechanical Theory

    SciTech Connect

    Brodin, Gert; Marklund, Mattias; Zamanian, Jens

    2009-11-10

    In this work a recently published semiclassical spin kinetic model, generalizing those of previous authors are discussed. Some previously described properties are reviewed, and a new example illustrating the theory is presented. The generalization to a fully quantum mechanical description is discussed, and the main features of such a theory is outlined. Finally, the main conclusions are presented.

  19. Spontaneous symmetry breakdown in non-relativistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Muoz-Vega, R.; Garca-Quiroz, A.; Lpez-Chvez, Ernesto; Salinas-Hernndez, Encarnacin

    2012-10-01

    The advantages and disadvantages of some pedagogical non-relativistic quantum-mechanical models, used to illustrate spontaneous symmetry breakdown, are discussed. A spinor on the line subject to a magnetostatic interaction is presented as a toy model of the spontaneous breakdown of an internal symmetry.

  20. Quantum mechanics in finite-dimensional Hilbert space

    NASA Astrophysics Data System (ADS)

    de la Torre, A. C.; Goyeneche, D.

    2003-01-01

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

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

    SciTech Connect

    Novoselov, A. A. Pavlovsky, O. V.; Ulybyshev, M. V.

    2012-09-15

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

  2. Quantum Mechanics and Conceptual Change in High School Chemistry Textbooks.

    ERIC Educational Resources Information Center

    Shiland, Thomas W.

    1997-01-01

    Examines the presentation of quantum mechanics in eight secondary chemistry texts for elements associated with a conceptual change model: (1) dissatisfaction; (2) intelligibility; (3) plausibility; and (4) fruitfulness. Reports that these elements were not present in sufficient quantities to promote conceptual change. Presents recommendations for…

  3. Hidden algebra method (quasi-exact-solvability in quantum mechanics)

    SciTech Connect

    Turbiner, Alexander

    1996-02-20

    A general introduction to quasi-exactly-solvable problems of quantum mechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland N-body problems ass ociated with an existence of the hidden algebra slN is discussed extensively.

  4. Exactly Solvable Quantum Mechanical Potentials: An Alternative Approach.

    ERIC Educational Resources Information Center

    Pronchik, Jeremy N.; Williams, Brian W.

    2003-01-01

    Describes an alternative approach to finding exactly solvable, one-dimensional quantum mechanical potentials. Differs from the usual approach in that instead of starting with a particular potential and seeking solutions to the related Schrodinger equations, it begins with known solutions to second-order ordinary differential equations and seeks to…

  5. Spin and Uncertainty in the Interpretation of Quantum Mechanics.

    ERIC Educational Resources Information Center

    Hestenes, David

    1979-01-01

    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)

  6. The History of Teaching Quantum Mechanics in Greece

    ERIC Educational Resources Information Center

    Tampakis, Constantin; Skordoulis, Constantin

    2007-01-01

    In this work, our goal is to examine the attitude of the Greek scientific community towards Quantum Mechanics and establish the history of teaching of this theory in Greece. We have examined Physics textbooks written by professors of the University of Athens, as well as records of public speeches, university yearbooks from 1923 to 1970, articles…

  7. Overcoming Misconceptions in Quantum Mechanics with the Time Evolution Operator

    ERIC Educational Resources Information Center

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

    2007-01-01

    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…

  8. Review of Student Difficulties in Upper-Level Quantum Mechanics

    ERIC Educational Resources Information Center

    Singh, Chandralekha; Marshman, Emily

    2015-01-01

    Learning advanced physics, in general, is challenging not only due to the increased mathematical sophistication but also because one must continue to build on all of the prior knowledge acquired at the introductory and intermediate levels. In addition, learning quantum mechanics can be especially challenging because the paradigms of classical…

  9. Quantum Mechanics Concept Assessment: Development and Validation Study

    ERIC Educational Resources Information Center

    Sadaghiani, Homeyra R.; Pollock, Steven J.

    2015-01-01

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

  10. Completeness of the Coulomb Wave Functions in Quantum Mechanics

    ERIC Educational Resources Information Center

    Mukunda, N.

    1978-01-01

    Gives an explicit and elementary proof that the radial energy eigenfunctions for the hydrogen atom in quantum mechanics, bound and scattering states included, form a complete set. The proof uses some properties of the confluent hypergeometric functions and the Cauchy residue theorem from analytic function theory. (Author/GA)

  11. Elementary Quantum Mechanics in a High-Energy Process

    ERIC Educational Resources Information Center

    Denville, A.; And Others

    1978-01-01

    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)

  12. Overcoming Misconceptions in Quantum Mechanics with the Time Evolution Operator

    ERIC Educational Resources Information Center

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

    2007-01-01

    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

  13. A multiscale quantum mechanics/electromagnetics method for device simulations.

    PubMed

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-01

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method. PMID:25611987

  14. The History of Teaching Quantum Mechanics in Greece

    ERIC Educational Resources Information Center

    Tampakis, Constantin; Skordoulis, Constantin

    2007-01-01

    In this work, our goal is to examine the attitude of the Greek scientific community towards Quantum Mechanics and establish the history of teaching of this theory in Greece. We have examined Physics textbooks written by professors of the University of Athens, as well as records of public speeches, university yearbooks from 1923 to 1970, articles

  15. Quasi-Hermitian quantum mechanics in phase space

    SciTech Connect

    Curtright, Thomas; Veitia, Andrzej

    2007-10-15

    We investigate quasi-Hermitian quantum mechanics in phase space using standard deformation quantization methods: Groenewold star products and Wigner transforms. We focus on imaginary Liouville theory as a representative example where exact results are easily obtained. We emphasize spatially periodic solutions, compute various distribution functions and phase-space metrics, and explore the relationships between them.

  16. Topological origin of quantum mechanical vacuum transitions and tunneling

    NASA Astrophysics Data System (ADS)

    Bernardini, Alex E.; Chinaglia, Mariana

    2015-07-01

    The quantum transition between shifted zero-mode wave functions is shown to be induced by the systematic deformation of topological and non-topological defects that support the one-dimensional double-well (DW) potential tunneling dynamics. The topological profile of the zero-mode ground state, ψ0, and the first excited state, ψ1, of DW potentials are obtained through the analytical technique of topological defect deformation. Deformed defects create two inequivalent topological scenarios connected by a symmetry breaking that support the quantum conversion of a zero-mode stable vacuum into an unstable tachyonic quantum state. Our theoretical findings reveal the topological origin of two-level models where a nonstationary quantum state of unitary evolution, ψ0 +exp(-iEt)ψ1, that exhibits a stable tunneling dynamics, is converted into a quantum superposition involving a self-vanishing tachyonic mode, exp(-Et)ψ0 + ψ1, that parametrizes a tunneling coherent destruction. The non-classical nature of the symmetry breaking dynamics is recreated in terms of the single particle quantum mechanics of one-dimensional DW potentials.

  17. Physics on the boundary between classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    't Hooft, Gerard

    2014-04-01

    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?

  18. Does an Emphasis on the Concept of Quantum States Enhance Students' Understanding of Quantum Mechanics?

    NASA Astrophysics Data System (ADS)

    Greca, Ileana Maria; Freire, Olival

    Teaching physics implies making choices. In the case of teaching quantum physics, besides an educational choice - the didactic strategy - another choice must be made, an epistemological one, concerning the interpretation of quantum theory itself. These two choices are closely connected. We have chosen a didactic strategy that privileges the phenomenological-conceptual approach, with emphasis upon quantum features of the systems, instead of searching for classical analogies. This choice has led us to present quantum theory associated with an orthodox, yet realistic, interpretation of the concept of quantum state, considered as the key concept of quantum theory, representing the physical reality of a system, independent of measurement processes. The results of the mplementation of this strategy, with three groups of engineering students, showed that more than a half of them attained a reasonable understanding of the basics of quantum mechanics (QM) for this level. In addition, a high degree of satisfaction was attained with the classes as 80% of the students of the experimental groups claimed to have liked it and to be interested in learning more about QM.

  19. Testing Quantum Mechanics and Bell's Inequality with Astronomical Observations

    NASA Astrophysics Data System (ADS)

    Friedman, Andrew S.; Kaiser, David I.; Gallicchio, Jason; Team 1: University of Vienna, Institute for Quantum Optics and Quantum Information; Team 2: UC San Diego Cosmology Group; Team 3: NASA/JPL/Caltech

    2016-06-01

    We report on an in progress "Cosmic Bell" experiment that will leverage cosmology to test quantum mechanics and Bell's inequality using astronomical observations. Different iterations of our experiment will send polarization-entangled photons through the open air to detectors ~1-100 kilometers apart, whose settings would be rapidly chosen using real-time telescopic observations of Milky Way stars, and eventually distant, causally disconnected, cosmological sources - such as pairs of quasars or patches of the cosmic microwave background - all while the entangled pair is still in flight. This would, for the first time, attempt to fully close the so-called "setting independence" or "free will" loophole in experimental tests of Bell's inequality, whereby an alternative theory could mimic the quantum predictions if the experimental settings choices shared even a small correlation with unknown, local, causal influences a mere few milliseconds prior to the experiment. A full Cosmic Bell test would push any such influence all the way back to the hot big bang, since the end of any period of inflation, 13.8 billion years ago, an improvement of 20 orders of magnitude compared to the best previous experiments. Redshift z > 3.65 quasars observed at optical wavelengths are the optimal candidate source pairs using present technology. Our experiment is partially funded by the NSF INSPIRE program, in collaboration with MIT, UC San Diego, Harvey Mudd College, NASA/JPL/Caltech, and the University of Vienna. Such an experiment has implications for our understanding of nature at the deepest level. By testing quantum mechanics in a regime never before explored, we would at the very least extend our confidence in quantum theory, while at the same time severely constraining large classes of alternative theories. If the experiment were to uncover discrepancies from the quantum predictions, there could be crucial implications for early-universe cosmology, the security of quantum encryption, and even new theoretical physics, including quantum gravity.

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

    NASA Astrophysics Data System (ADS)

    Ihly, Rachelle

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

  1. Solvable Quantum Macroscopic Motions and Decoherence Mechanisms in Quantum Mechanics on Nonstandard Space

    NASA Technical Reports Server (NTRS)

    Kobayashi, Tsunehiro

    1996-01-01

    Quantum macroscopic motions are investigated in the scheme consisting of N-number of harmonic oscillators in terms of ultra-power representations of nonstandard analysis. Decoherence is derived from the large internal degrees of freedom of macroscopic matters.

  2. Quantum Mechanical Modeling of Ballistic MOSFETs

    NASA Technical Reports Server (NTRS)

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

    2001-01-01

    The objective of this project was to develop theory, approximations, and computer code to model quasi 1D structures such as nanotubes, DNA, and MOSFETs: (1) Nanotubes: Influence of defects on ballistic transport, electro-mechanical properties, and metal-nanotube coupling; (2) DNA: Model electron transfer (biochemistry) and transport experiments, and sequence dependence of conductance; and (3) MOSFETs: 2D doping profiles, polysilicon depletion, source to drain and gate tunneling, understand ballistic limit.

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

    NASA Astrophysics Data System (ADS)

    Zollman, Dean

    2004-10-01

    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/.

  4. Horizon quantum mechanics: A hitchhiker’s guide to quantum black holes

    NASA Astrophysics Data System (ADS)

    Casadio, Roberto; Giugno, Andrea; Micu, Octavian

    2016-01-01

    It is congruous with the quantum nature of the world to view the spacetime geometry as an emergent structure that shows classical features only at some observational level. One can thus conceive the spacetime manifold as a purely theoretical arena, where quantum states are defined, with the additional freedom of changing coordinates like any other symmetry. Observables, including positions and distances, should then be described by suitable operators acting on such quantum states. In principle, the top-down (canonical) quantization of Einstein-Hilbert gravity falls right into this picture, but is notoriously very involved. The complication stems from allowing all the classical canonical variables that appear in the (presumably) fundamental action to become quantum observables acting on the “superspace” of all metrics, regardless of whether they play any role in the description of a specific physical system. On can instead revisit the more humble “minisuperspace” approach and choose the gravitational observables not simply by imposing some symmetry, but motivated by their proven relevance in the (classical) description of a given system. In particular, this review focuses on compact, spherically symmetric, quantum mechanical sources, in order to determine the probability that they are black holes (BHs) rather than regular particles. The gravitational radius is therefore lifted to the status of a quantum mechanical operator acting on the “horizon wave function (HWF),” the latter being determined by the quantum state of the source. This formalism is then applied to several sources with a mass around the fundamental scale, which are viewed as natural candidates of quantum BHs.

  5. Boundary dynamics and topology change in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Pérez-Pardo, J. M.; Barbero-Liñán, M.; Ibort, A.

    2015-06-01

    We show how to use boundary conditions to drive the evolution on a quantum mechanical system. We will see how this problem can be expressed in terms of a time-dependent Schrödinger equation. In particular, we will need the theory of self-adjoint extensions of differential operators in manifolds with boundary. An introduction of the latter as well as meaningful examples will be given. It is known that different boundary conditions can be used to describe different topologies of the associated quantum systems. We will use the previous results to study the topology change and to obtain necessary conditions to accomplish it in a dynamical way.

  6. Mechanically Mediated Microwave Frequency Conversion in the Quantum Regime

    NASA Astrophysics Data System (ADS)

    Lecocq, F.; Clark, J. B.; Simmonds, R. W.; Aumentado, J.; Teufel, J. D.

    2016-01-01

    We report the observation of efficient and low-noise frequency conversion between two microwave modes, mediated by the motion of a mechanical resonator subjected to radiation pressure. We achieve coherent conversion of more than 1012 photons/s with a 95% efficiency and a 14 kHz bandwidth. With less than 10-1 photons.s-1.Hz-1 of added noise, this optomechanical frequency converter is suitable for quantum state transduction. We show the ability to operate this converter as a tunable beam splitter, with direct applications for photon routing and communication through complex quantum networks.

  7. Mechanically Mediated Microwave Frequency Conversion in the Quantum Regime.

    PubMed

    Lecocq, F; Clark, J B; Simmonds, R W; Aumentado, J; Teufel, J D

    2016-01-29

    We report the observation of efficient and low-noise frequency conversion between two microwave modes, mediated by the motion of a mechanical resonator subjected to radiation pressure. We achieve coherent conversion of more than 10^{12}  photons/s with a 95% efficiency and a 14 kHz bandwidth. With less than 10^{-1}  photons·s^{-1}·Hz^{-1} of added noise, this optomechanical frequency converter is suitable for quantum state transduction. We show the ability to operate this converter as a tunable beam splitter, with direct applications for photon routing and communication through complex quantum networks. PMID:26871329

  8. Quantum statistical mechanics of dense partially ionized hydrogen

    NASA Technical Reports Server (NTRS)

    Dewitt, H. E.; Rogers, F. J.

    1972-01-01

    The theory of dense hydrogen plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. The statistical mechanical calculation of the plasma equation of state is intended for stellar interiors. The general approach is extended to the calculation of the equation of state of the outer layers of large planets.

  9. Jarzynski equality in PT-symmetric quantum mechanics

    DOE PAGESBeta

    Deffner, Sebastian; Saxena, Avadh

    2015-04-13

    We show that the quantum Jarzynski equality generalizes to PT -symmetric quantum mechanics with unbroken PT -symmetry. In the regime of broken PT -symmetry the Jarzynski equality does not hold as also the CPT -norm is not preserved during the dynamics. These findings are illustrated for an experimentally relevant system – two coupled optical waveguides. It turns out that for these systems the phase transition between the regimes of unbroken and broken PT -symmetry is thermodynamically inhibited as the irreversible work diverges at the critical point.

  10. Jarzynski equality in PT-symmetric quantum mechanics

    SciTech Connect

    Deffner, Sebastian; Saxena, Avadh

    2015-04-13

    We show that the quantum Jarzynski equality generalizes to PT -symmetric quantum mechanics with unbroken PT -symmetry. In the regime of broken PT -symmetry the Jarzynski equality does not hold as also the CPT -norm is not preserved during the dynamics. These findings are illustrated for an experimentally relevant system two coupled optical waveguides. It turns out that for these systems the phase transition between the regimes of unbroken and broken PT -symmetry is thermodynamically inhibited as the irreversible work diverges at the critical point.

  11. Efficient hybrid-symbolic methods for quantum mechanical calculations

    NASA Astrophysics Data System (ADS)

    Scott, T. C.; Zhang, Wenxing

    2015-06-01

    We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

  12. A wave equation interpolating between classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Schleich, W. P.; Greenberger, D. M.; Kobe, D. H.; Scully, M. O.

    2015-10-01

    We derive a ‘master’ wave equation for a family of complex-valued waves {{Φ }}\\equiv R{exp}[{{{i}}S}({cl)}/{{\\hbar }}] whose phase dynamics is dictated by the Hamilton-Jacobi equation for the classical action {S}({cl)}. For a special choice of the dynamics of the amplitude R which eliminates all remnants of classical mechanics associated with {S}({cl)} our wave equation reduces to the Schrödinger equation. In this case the amplitude satisfies a Schrödinger equation analogous to that of a charged particle in an electromagnetic field where the roles of the scalar and the vector potentials are played by the classical energy and the momentum, respectively. In general this amplitude is complex and thereby creates in addition to the classical phase {S}({cl)}/{{\\hbar }} a quantum phase. Classical statistical mechanics, as described by a classical matter wave, follows from our wave equation when we choose the dynamics of the amplitude such that it remains real for all times. Our analysis shows that classical and quantum matter waves are distinguished by two different choices of the dynamics of their amplitudes rather than two values of Planck’s constant. We dedicate this paper to the memory of Richard Lewis Arnowitt—a pioneer of many-body theory, a path finder at the interface of gravity and quantum mechanics, and a true leader in non-relativistic and relativistic quantum field theory.

  13. Quantum mechanics and faster-than-light communication Methodological considerations

    NASA Astrophysics Data System (ADS)

    Ghirardi, G. C.; Weber, T.

    1983-11-01

    A critical analysis is made of proposals for faster-than-light communications schemes based on quantum mechanics concepts. The point of view taken is that no reduction in one physical system can have an instantaneous effect on another, isolated system. It is shown that the philosophical contradictions exposed by the Einstein-Podolsky Rosen can be directly transferred to an interpretation of physical events. Attention is directed toward the possibility of a photon, propagating in one direction with either circular or plane polarization, entering a nonselective laser tube. The photon originally emerged from a quantum decay process which yielded two photons traveling in opposite directions. The photon in the laser gain tube precipitates a beam which is polarized as the initiating photon. A first observer can then determine the polarization observed by a second observer (with the laser) before the signal arrives. It is concluded that the FLASH argument of Herbert (1982) therefore assumes a violation of quantum mechanical laws in order to use quantum mechanics to prove that faster-than-light communication is possible.

  14. Noncommutative unification of general relativity and quantum mechanics

    SciTech Connect

    Heller, Michael; Pysiak, Leszek; Sasin, Wieslaw

    2005-12-15

    We present a model unifying general relativity and quantum mechanics based on a noncommutative geometry. This geometry is developed in terms of a noncommutative algebra A which is defined on a transformation groupoid {gamma} given by the action of a noncompact group G on the total space E of a principal fiber bundle over space-time M. The case is important since to obtain physical effects predicted by the model we should assume that G is a Lorentz group or some of its representations. We show that the generalized Einstein equation of the model has the form of the eigenvalue equation for the generalized Ricci operator, and all relevant operators in the quantum sector of the model are random operators; we study their dynamics. We also show that the model correctly reproduces general relativity and the usual quantum mechanics. It is interesting that the latter is recovered by performing the measurement of any observable. In the act of such a measurement the model 'collapses' to the usual quantum mechanics.

  15. Quantum mechanics of hyperbolic metamaterials: Modeling of quantum time and Everett's “universal wavefunction”

    NASA Astrophysics Data System (ADS)

    Smolyaninov, Igor I.

    2014-11-01

    Modern advances in transformation optics and electromagnetic metamaterials made possible experimental demonstrations of highly unusual curvilinear “optical spaces”, such as various geometries necessary for electromagnetic cloaking. Recently we demonstrated that mapping light intensity in a hyperbolic metamaterial may also model the flow of time in an effective (2+1) dimensional Minkowski spacetime. Curving such an effective spacetime creates experimental model of a toy “big bang”. Here we demonstrate that at low light levels this model may be used to emulate a fully covariant version of quantum mechanics in a (2+1) dimensional Minkowski spacetime. When quantum mechanical description is applied near the toy “big bang”, the Everett's “universal wave function” formalism arises naturally, in which the wave function of the model “universe” appears to be a quantum superposition of mutually orthogonal “parallel universe” states.

  16. Quantum processes as a mechanism in olfaction for smell recognition?

    NASA Astrophysics Data System (ADS)

    Brookes, Jennifer

    2011-03-01

    The physics of smell is not well understood. The biological processes that occur following a signalling event are well understood (Buck 1991). However, the reasons how and why a signalling event occurs when a particular smell molecule and receptor combination is made, remains un-established. Luca Turin proposes a signalling mechanism which determines smell molecules by quantum mechanics (Turin 1996). Investigation of this mechanism shows it to be physically robust (Brookes,et al, 2007), and consequences of the theory provides quantitative measurements of smell and interesting potential experiments that may determine whether the recognition of smell is a quantum event. Brookes, J.C, Hartoutsiou, F, Horsfield, A.P and Stoneham, A.M. (2007). Physical Review Letters 98, no. 3 038101 Buck, L. (1991) Cell, 65, no.1 (4): 175-187. Turin, L. (1996) Chemical Sences 21, no 6. 773-791 With many thanks to the Wellcome Trust.

  17. Non-reflexive Logical Foundation for Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    da Costa, N. C. A.; de Ronde, C.

    2014-12-01

    On the one hand, non-reflexive logics are logics in which the principle of identity does not hold in general. On the other hand, quantum mechanics has difficulties regarding the interpretation of `particles' and their identity, also known in the literature as `the problem of indistinguishable particles'. In this article, we will argue that non-reflexive logics can be a useful tool to account for such quantum indistinguishability. In particular, we will provide a particular non-reflexive logic that can help us to analyze and discuss this problem. From a more general physical perspective, we will also analyze the limits imposed by the orthodox quantum formalism to consider the existence of indistinguishable particles in the first place, and argue that non-reflexive logics can also help us to think beyond the limits of classical identity.

  18. A broken symmetry ontology: Quantum mechanics as a broken symmetry

    SciTech Connect

    Buschmann, J.E.

    1988-01-01

    The author proposes a new broken symmetry ontology to be used to analyze the quantum domain. This ontology is motivated and grounded in a critical epistemological analysis, and an analysis of the basic role of symmetry in physics. Concurrently, he is led to consider nonheterogeneous systems, whose logical state space contains equivalence relations not associated with the causal relation. This allows him to find a generalized principle of symmetry and a generalized symmetry-conservation formalisms. In particular, he clarifies the role of Noether's theorem in field theory. He shows how a broken symmetry ontology already operates in a description of the weak interactions. Finally, by showing how a broken symmetry ontology operates in the quantum domain, he accounts for the interpretational problem and the essential incompleteness of quantum mechanics. He proposes that the broken symmetry underlying this ontological domain is broken dilation invariance.

  19. Symbolic dynamics of successive quantum-mechanical measurements

    NASA Astrophysics Data System (ADS)

    Beck, Christian; Graudenz, Dirk

    1992-11-01

    We consider successive measurements on quantum-mechnical systems and investigate the way in which sequences of measurements produce information. The eigenvalues of suitable projection operators form symbolic sequences that characterize the quantum system under consideration. For several model systems with finite-dimensional state space, we explicitly calculate the probabilities to observe certain symbol sequences and determine the corresponding Rényi entropies K(β) with the help of the transfer-matrix method. A nontrivial dependence on β is observed. We show that the Rényi entropies as well as the symbol-sequence probabilities of the quantum-mechanical measurement process coincide with those of appropriate classes of one-dimensional chaotic maps.

  20. Reflections on Zeilinger-Brukner Information Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Khrennikov, Andrei

    2016-04-01

    In this short review I present my personal reflections on Zeilinger-Brukner information interpretation of quantum mechanics (QM).In general, this interpretation is very attractive for me. However, its rigid coupling to the notion of irreducible quantum randomness is a very complicated issue which I plan to address in more detail. This note may be useful for general public interested in quantum foundations, especially because I try to analyze essentials of the information interpretation critically (i.e., not just emphasizing its advantages as it is commonly done). This review is written in non-physicist friendly manner. Experts actively exploring this interpretation may be interested in the paper as well, as in the comments of "an external observer" who have been monitoring the development of this approach to QM during the last 18 years. The last part of this review is devoted to the general methodology of science with references to views of de Finetti, Wigner, and Peres.

  1. Fractal geometry in quantum mechanics, field theory and spin systems

    NASA Astrophysics Data System (ADS)

    Krger, H.

    The goal of this article is to review the role of fractal geometry in quantum physics. There are two aspects: (a) The geometry of underlying space (space-time in relativistic systems) is fractal and one studies the dynamics of the quantum system. Example: percolation. (b) The underlying space-time is regular, and fractal geometry which shows up in particular observables is generated by the dynamics of the quantum system. Example: Brownian motion (imaginary time quantum mechanics), zig-zag paths of propagation in quantum mechanics (Feynman's path integral). Historically, the first example of fractal geometry in quantum mechanics was invoked by Feynman and Hibbs describing the self-similarity (fractal behavior) of paths occurring in the path integral. We discuss the geometry of such paths. We present analytical as well as numerical results, yielding Hausdorff dimension dH=2. Velocity-dependent interactions (propagation in a solid, Brueckner's theory of nuclear matter) allow for dH<2. Next, we consider quantum field theory. We discuss the relation of self-similarity, the renormalization group equation, scaling laws and critical behavior, also violation of scale invariance, like logarithmic scaling corrections in hadron structure functions. We discuss the fractal geometry of paths of the path integral in field theory. We present numerical results for the length of propagation and fractal dimension for the free fermion propagator which is relevant for the geometry of quark propagation in QCD. Then we look at order parameters for the confinement phase in QCD. The fractal dimension of closed monopole current loops is such an order parameter. We discuss properties of a fractal Wilson loop. We look at critical phenomena, in particular at critical exponents and its relation to non-integer dimension of space-time by use of an underlying fractal geometry with the purpose to determine lower or upper critical dimensions. As an example we consider the U(1) model of lattice gauge theory. As another topic we discuss fractal geometry and Hausdorff dimension of quantum gravity and also for gravity coupled to matter, like to the Ising model or to the 3-state Potts model. Finally, we study the role that fractal geometry plays in spin physics, in particular for the purpose to describe critical clusters.

  2. Nonrelativistic quantum mechanics with consideration of influence of fundamental environment

    SciTech Connect

    Gevorkyan, A. S.

    2013-08-15

    Spontaneous transitions between bound states of an atomic system, the 'Lamb Shift' of energy levels and many other phenomena in real nonrelativistic quantum systems are connected with the influence of the quantum vacuum fluctuations (fundamental environment (FE)), which are impossible to consider in the framework of standard quantum-mechanical approaches. The joint system quantum system (QS) and FE is described in the framework of the stochastic differential equation (SDE) of Langevin-Schroedinger type and is defined on the extended space Double-Struck-Capital-R {sup 3} Circled-Times {Xi}{sup n}, where Double-Struck-Capital-R {sup 3} and {Xi}{sup n} are the Euclidean and functional spaces, respectively. The method of stochastic density matrix is developed and the von Neumann equation for reduced density matrix of QS with FE is generalized. The entropy of QS entangled with FE is defined and investigated. It is proved that the interaction of QS with the environment leads to emerging structures of various topologies which present new quantum-field properties of QS. It is shown that when the physical system (irrelatively to its being micro ormacro) breaks up into two fragments by means of FE, there arises between these fragments a nonpotential interaction which does not disappear at large distances.

  3. Delirium Quantum Or, where I will take quantum mechanics if it will let me

    NASA Astrophysics Data System (ADS)

    Fuchs, Christopher A.

    2007-02-01

    Once again, I take advantage of the wonderfully liberal and tolerant mood Andrei Khrennikov sets at his yearly conferences by submitting a nonstandard paper for the proceedings. This pseudo-paper consists of excerpts drawn from two of my samizdats [Quantum States: What the Hell Are They? and Darwinism All the Way Down (and Probabilism All the Way Back Up)] that I think best summarize what I am aiming for on the broadest scale with my quantum foundations program. Section 1 tries to draw a picture of a physical world whose essence is "Darwinism all the way down." Section 2 outlines how quantum theory should be viewed in light of that, i.e., as being an expression of probabilism (in Bruno de Finetti or Richard Jeffrey's sense) all the way back up. Section 3 describes how the idea of "identical" quantum measurement outcomes, though sounding atomistic in character, nonetheless meshes well with a William Jamesian style "radical pluralism." Sections 4 and 5 further detail how quantum theory should not be viewed so much as a "theory of the world," but rather as a theory of decision-making for agents immersed within a quantum world—that is, a world in continual creation. Finally, Sections 6 and 7 attempt to sketch once again the very positive sense in which quantum theory is incomplete, but still just as complete is it can be. In total, I hope these heady speculations convey some of the excitement and potential I see for the malleable world quantum mechanics hints of.

  4. Testing Quantum Mechanics and Bell's Inequality with Astronomical Observations

    NASA Astrophysics Data System (ADS)

    Friedman, Andrew S.; Gallicchio, Jason; Kaiser, David I.; Guth, Alan H.

    2015-01-01

    We propose an experiment which would leverage cosmology to test quantum mechanics using astronomical observations. Our experiment would send entangled photons to detectors over 100 kilometers apart, whose settings would be rapidly chosen using real-time telescopic observations of distant, causally disconnected, cosmic sources - such as pairs of quasars or patches of the Cosmic Microwave Background - all while the entangled pair is still in flight. This would, for the first time, close close the so-called "setting independence" or "free will" loophole in experimental tests of Bell's inequality, whereby an alternative theory could mimic the quantum predictions if the experimental settings choices shared even a small correlation with some local "hidden variables" due to unknown causal influences a mere few milliseconds prior to the experiment. Our "Cosmic Bell" experiment would push any such hidden variable conspiracy all the way back to the hot big bang, since the end of any period of inflation, 13.8 Gyr ago, an improvement of 20 orders of magnitude. We demonstrate the real world feasibility of our experimental setup. While causally disjoint patches of the cosmic microwave background radiation at redshift z ~ 1090 could be used to set the detectors, z > 3.65 quasars observed at optical wavelengths are arguably the optimal candidate source pairs using present technology. Our proposal is supported by some of the world's leading quantum experimentalists, who have begun to collaborate with us to conduct the experiment in the next 2-3 years using some of the instrumentation they have already built and used at two astronomical observatories in the Canary Islands. Such an experiment has implications for our understanding of nature at the deepest level. By testing quantum mechanics in a regime never before explored, we would at the very least extend our confidence in quantum theory, while at the same time severely constraining large classes of alternative theories. If the experiment were to uncover discrepancies from the quantum predictions, there could be crucial implications for early-universe cosmology, the security of quantum encryption, and even new theoretical physics, including quantum gravity.

  5. Atoms in Strong Magnetic Fields. Quantum Mechanical Treatment and Applications in Astrophysics and Quantum Chaos

    NASA Astrophysics Data System (ADS)

    Ruder, Hanns; Wunner, Günter; Herold, Heinz; Geyer, Florian

    This book serves both students and researchers. It gives a clear and accessible introduction to quantum mechanical methods used to calculate properties of atoms exposed to strong magnetic fields in both laboratory and stellar environments. The results of the detailed calculations are listed in tables, making it a useful handbook for astrophysicists and atomic physicists alike. The emphasis is on hydrogen and helium and their isoelectronic sequences. Important applications are highlighted: the interpretation of the spectra of strongly magnetic white dwarf stars, and the prominent role of atoms in strong magnetic fields in studies of quantum chaos.

  6. On the complexity of classical and quantum algorithms for numerical problems in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bessen, Arvid J.

    Our understanding of complex quantum mechanical processes is limited by our inability to solve the equations that govern them except for simple cases. Numerical simulation of quantum systems appears to be our best option to understand, design and improve quantum systems. It turns out, however, that computational problems in quantum mechanics are notoriously difficult to treat numerically. The computational time that is required often scales exponentially with the size of the problem. One of the most radical approaches for treating quantum problems was proposed by Feytiman in 1982 [46]: he suggested that quantum mechanics itself showed a promising way to simulate quantum physics. This idea, the so called quantum computer, showed its potential convincingly in one important regime with the development of Shor's integer factorization algorithm which improves exponentially on the best known classical algorithm. In this thesis we explore six different computational problems from quantum mechanics, study their computational complexity and try to find ways to remedy them. In the first problem we investigate the reasons behind the improved performance of Shor's and similar algorithms. We show that the key quantum part in Shor's algorithm, the quantum phase estimation algorithm, achieves its good performance through the use of power queries and we give lower bounds for all phase estimation algorithms that use power queries that match the known upper bounds. Our research indicates that problems that allow the use of power queries will achieve similar exponential improvements over classical algorithms. We then apply our lower bound technique for power queries to the Sturm-Liouville eigenvalue problem and show matching lower bounds to the upper bounds of Papageorgiou and Wozniakowski [85]. It seems to be very difficult, though, to find nontrivial instances of the Sturm-Lionville problem for which power queries can be simulated efficiently. A quantum computer differs from a classical computer that uses randomness, because it allows "negative probabilities" that can cancel each other (destructive interference). Ideally we would like to transfer classical randomized algorithms to the quantum computer and get speed improvements. One of the simplest classical randomized algorithm is the random walk and we study the behavior of the continuous-time quantum random walk. We analyze this random walk in one dimension and give analytical formulas for its behavior that demonstrate its interference properties. Is interference or cancellation really the most important advantage that a quantum computer has over a classical computer? To answer that question we study the class StociMA of "stochastic quantum" algorithms that only use classical gates, but are given a quantum "witness", i.e. an arbitrary quantum state that can guide the algorithm in computing the correct answer, but should not be able to "fool" it. We show that there exists a complete problem for this class, which we call the stoquastic local Hamiltonian problem. In this problem we try to compute the lowest eigenvalue of a Hamiltonian with interactions that span only a fixed number of particles and all contribute negatively. With the help of this problem we prove that MA ⊆ StocIMA ⊆ SBP ∪ QMA. This shows that interference is one of the most important parts of quantum computation. The simulation of the evolution of a general quantum system in time requires a computational time that is exponential in the dimension of the system. But maybe the problem that we ask for is too general and we can simulate special systems in polynomial time. In particular it would be interesting to study quantum systems of "limited energy", i.e. for which the state at starting time consists mainly out of components with small energy. We model this in the theory of weighted reproducing kernel Hilbert spaces with two different sets of weights: product weights and finite-order weights. We will show that the information cost of computing the evolution for starting states from these spaces is tractable, i.e. the cost does not grow exponentially with the dimension of the problem. Finally we study a computational problem from lattice quantum chromodynamics (QCD). In most popular algorithms that treat problems in QCD the (gauged) Dirac matrix has to be inverted numerous times. Since this matrix is large, sparse, and ill-conditioned, iterative approaches have to be used. Unfortunately a direct application of methods like conjugate gradient (CC) or minimal residual algorithms seem to give poor performance in practice. We study a newly proposed multigrid method, adaptive smoothed aggregation [29], that has promise to overcome these difficulties We show that while classical CG's convergence becomes worse as the matrix becomes almost singular, adaptive smoothed aggregation will still perform well.

  7. A quantum mechanical polarizable force field for biomolecular interactions

    PubMed Central

    Donchev, A. G.; Ozrin, V. D.; Subbotin, M. V.; Tarasov, O. V.; Tarasov, V. I.

    2005-01-01

    We introduce a quantum mechanical polarizable force field (QMPFF) fitted solely to QM data at the MP2/aTZ(-hp) level. Atomic charge density is modeled by point-charge nuclei and floating exponentially shaped electron clouds. The functional form of interaction energy parallels quantum mechanics by including electrostatic, exchange, induction, and dispersion terms. Separate fitting of each term to the counterpart calculated from high-quality QM data ensures high transferability of QMPFF parameters to different molecular environments, as well as accurate fit to a broad range of experimental data in both gas and liquid phases. QMPFF, which is much more efficient than ab initio QM, is optimized for the accurate simulation of biomolecular systems and the design of drugs. PMID:15911753

  8. Nine theorems on the unification of quantum mechanics and relativity

    SciTech Connect

    Kryukov, A.

    2008-10-15

    A mathematical framework that unifies the standard formalisms of special relativity and quantum mechanics is proposed. For this a Hilbert space H of functions of four variables x,t furnished with an additional indefinite inner product invariant under Poincare transformations is introduced. For a class of functions in H that are well localized in the time variable, the usual formalism of nonrelativistic quantum mechanics is derived. In particular, the interference in time for these functions is suppressed; a motion in H becomes the usual Schroedinger evolution with t as a parameter. The relativistic invariance of the construction is proved. The usual theory of relativity on Minkowski space-time is shown to be ''isometrically and equivariantly embedded'' into H. That is, classical space-time is isometrically embedded into H, Poincare transformations have unique extensions to isomorphisms of H, and the embedding commutes with Poincare transformations.

  9. Two dimensional quantum mechanical simulation of low dimensional tunneling devices

    NASA Astrophysics Data System (ADS)

    Alper, C.; Palestri, P.; Lattanzio, L.; Padilla, J. L.; Ionescu, A. M.

    2015-11-01

    We present a 2-D quantum mechanical simulation framework based on self-consistent solutions of the Schrödinger and Poisson equations, using the Finite Element Method followed by tunneling current (direct and phonon assisted) calculation in post-processing. The quantum mechanical model is applied to Germanium electron-hole bilayer tunnel FETs (EHBTFET). It is found that 2D direct tunneling through the underlap regions may degrade the subthreshold characteristic of such devices and requires careful device optimization to make the tunneling in the overlap region dominate over the parasitic paths. It is found that OFF and ON state currents for the EHBTFET can be classified as point and line tunneling respectively. Oxide thickness was found to have little impact on the magnitude of the ON current, whereas it impacts the OFF current.

  10. The ZX-calculus is complete for stabilizer quantum mechanics

    NASA Astrophysics Data System (ADS)

    Backens, Miriam

    2014-09-01

    The ZX-calculus is a graphical calculus for reasoning about quantum systems and processes. It is known to be universal for pure state qubit quantum mechanics (QM), meaning any pure state, unitary operation and post-selected pure projective measurement can be expressed in the ZX-calculus. The calculus is also sound, i.e. any equality that can be derived graphically can also be derived using matrix mechanics. Here, we show that the ZX-calculus is complete for pure qubit stabilizer QM, meaning any equality that can be derived using matrices can also be derived pictorially. The proof relies on bringing diagrams into a normal form based on graph states and local Clifford operations.

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

    NASA Astrophysics Data System (ADS)

    Mahler, G.

    2004-07-01

    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 effects. On the other hand, actual events are not postulated to occur exclusively in brains. They are more generally associated with the formation of records. Records are necessarily part of the total state of the universe: it is obvious that the state of the universe cannot undergo a Schrödinger dynamics and at the same time record its own history. `The full universe consists therefore of an exceedingly thin veneer of relatively sluggish, directly observable properties resting on a vast ocean or rapidly fluctuating unobservable ones.' The present ideas also bear on how the world should be seen to develop. While conventional cosmology encounters problems as to how to define the intial conditions, which would enter the governing equations of motion, here `the boundary conditions are set not at some initial time, but gradually by a sequence of acts that imposes a sequence of constraints. After any sequence of acts there remains a collection of possible worlds, some of which will be eliminated by the next act.' Connected with those acts is `meaning': there has always been some speculation about the special significance of local properties in our understanding of the world. One could argue that correlations (even the quantum correlations found, e.g., in the EPR-experiments) were as real as anything else. But also Stapp stresses the special role of locality: the `local observable properties, or properties similar to them are the natural, and perhaps exclusive, carriers of meaning in the quantum universe. From this point of view the quantum universe tends to create meaning.' This sounds like an absolute concept: meaning not with respect to something else, but defined intrinsically---not easy to digest. The role of consciousness in the developing quantum universe requires more attention. `The causal irrelevance of our thoughts within classical physics constitutes a serious deficiency of that theory, construed as a description of reality.' This is taken to be entirely different within quantum mechanics. `The core idea of quantum mechanics is to describe our activities as knowledge-seeking and knowledge-using agents.' `21st century science does not reduce human beings to mechanical automata. Rather it elevates human beings to agents whose free choices can, according to the known laws, actually influence their behaviour.' An example with respect to perception is discussed: `Why, when we look at a triangle, do we experience three lines joined at three points and not some pattern of neuron firings?' The brain `does not convert an actual whole triangle into some jumbled set of particle motions; rather it converts a concatenation of separate external events into the actualization of some single integrated pattern of neural activity that is congruent to the perceived whole triangle.' How convincing is this proposal? It is hard to tell. I think Henry Stapp did a good job, but there are tight limitations to any such endeavour. Quantum mechanics is often strange indeed, but it also gives rise to our classical world around us. For the emergence of classicality jumps and measurement projections (the basic phenomena connected with those fundamental events of choice) are not needed. Therefore, I doubt whether the explanation of the evolution of our world really allows (or requires) that much free choice. On the other hand, most scientist will agree that empirical science was not possible without free will: we could not ask independent questions if this asking was part of a deterministic trajectory. The fact that the result of a quantum measurement is indeterminate (within given probabilities) does certainly not explain free will. How about the type of measurment? The experimentalist will have to assume that he can select the pertinent observable within some limits. But given a certain design the so-called pointer basis (producing stable measurement results) is no longer a matter of free choice. `The main theme of classical physics is that we live in a clocklike universe.' Today it is often assumed that the universe was a big (quantum-) computer or a cellular automaton. Many would be all too happy to leave that rather restrictive picture behind. But where to go? Stapp suggests giving consciousness a prominent role: `The most profound alteration of the fundamental principles was to bring consciousness of human beings into the basic structure of the physical theory.' How far we are able to go in this direction will depend on the amount of concrete research results becoming available to support this view.

  12. Hidden algebra method (quasi-exact-solvability in quantum mechanics)

    SciTech Connect

    Turbiner, A. |

    1996-02-01

    A general introduction to quasi-exactly-solvable problems of quantum mechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland {ital N}-body problems ass ociated with an existence of the hidden algebra {ital sl}{sub {ital N}} is discussed extensively. {copyright} {ital 1996 American Institute of Physics.}

  13. A new multimedia resource for teaching quantum mechanics concepts

    NASA Astrophysics Data System (ADS)

    Kohnle, Antje; Cassettari, Donatella; Edwards, Tom J.; Ferguson, Callum; Gillies, Alastair D.; Hooley, Christopher A.; Korolkova, Natalia; Llama, Joseph; Sinclair, Bruce D.

    2012-02-01

    We describe a collection of interactive animations and visualizations for teaching quantum mechanics. The animations can be used at all levels of the undergraduate curriculum. Each animation includes a step-by-step exploration that explains the key points. The animations and instructor resources are freely available. By using a diagnostic survey, we report substantial learning gains for students who have worked with the animations.

  14. Resolution of the Klein Paradox within Relativistic Quantum Mechanics

    SciTech Connect

    Alhaidari, A. D.

    2011-10-27

    We present a resolution of the Klein paradox within the framework of one-particle relativistic quantum mechanics (no pair production). Not only reflection becomes total but the vacuum remains neutral as well. This is accomplished by replacing the pair production process with virtual negative energy ''incidence'' within the barrier in a process analogous to the introduction of image charges in electrostatic and virtual sources in optics.

  15. Novel symmetries in N=2 supersymmetric quantum mechanical models

    SciTech Connect

    Malik, R.P.; Khare, Avinash

    2013-07-15

    We demonstrate the existence of a novel set of discrete symmetries in the context of the N=2 supersymmetric (SUSY) quantum mechanical model with a potential function f(x) that is a generalization of the potential of the 1D SUSY harmonic oscillator. We perform the same exercise for the motion of a charged particle in the X–Y plane under the influence of a magnetic field in the Z-direction. We derive the underlying algebra of the existing continuous symmetry transformations (and corresponding conserved charges) and establish its relevance to the algebraic structures of the de Rham cohomological operators of differential geometry. We show that the discrete symmetry transformations of our present general theories correspond to the Hodge duality operation. Ultimately, we conjecture that any arbitrary N=2 SUSY quantum mechanical system can be shown to be a tractable model for the Hodge theory. -- Highlights: •Discrete symmetries of two completely different kinds of N=2 supersymmetric quantum mechanical models have been discussed. •The discrete symmetries provide physical realizations of Hodge duality. •The continuous symmetries provide the physical realizations of de Rham cohomological operators. •Our work sheds a new light on the meaning of the above abstract operators.

  16. Attosecond delays in photoionization: time and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Maquet, Alfred; Caillat, Jérémie; Taïeb, Richard

    2014-10-01

    This article addresses topics regarding time measurements performed on quantum systems. The motivation is linked to the advent of ‘attophysics’ which makes feasible to follow the motion of electrons in atoms and molecules, with time resolution at the attosecond (1 as = 10-18 s) level, i.e. at the natural scale for electronic processes in these systems. In this context, attosecond ‘time-delays’ have been recently measured in experiments on photoionization and the question arises if such advances could cast a new light on the still active discussion on the status of the time variable in quantum mechanics. One issue still debatable is how to decide whether one can define a quantum time operator with eigenvalues associated to measurable ‘time-delays’, or time is a parameter, as it is implicit in the Newtonian classical mechanics. One objective of this paper is to investigate if the recent attophysics-based measurements could shed light on this parameter-operator conundrum. To this end, we present here the main features of the theory background, followed by an analysis of the experimental schemes that have been used to evidence attosecond ‘time-delays’ in photoionization. Our conclusion is that these results reinforce the view that time is a parameter which cannot be defined without reference to classical mechanics.

  17. Effects of a scalar scaling field on quantum mechanics

    NASA Astrophysics Data System (ADS)

    Benioff, Paul

    2016-04-01

    This paper describes the effects of a complex scalar scaling field on quantum mechanics. The field origin is an extension of the gauge freedom for basis choice in gauge theories to the underlying scalar field. The extension is based on the idea that the value of a number at one space time point does not determine the value at another point. This, combined with the description of mathematical systems as structures of different types, results in the presence of separate number fields and vector spaces as structures, at different space time locations. Complex number structures and vector spaces at each location are scaled by a complex space time dependent scaling factor. The effect of this scaling factor on several physical and geometric quantities has been described in other work. Here the emphasis is on quantum mechanics of one and two particles, their states and properties. Multiparticle states are also briefly described. The effect shows as a complex, nonunitary, scalar field connection on a fiber bundle description of nonrelativistic quantum mechanics. The lack of physical evidence for the presence of this field so far means that the coupling constant of this field to fermions is very small. It also means that the gradient of the field must be very small in a local region of cosmological space and time. Outside this region, there are no restrictions on the field gradient.

  18. A Separable, Dynamically Local Ontological Model of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Pienaar, Jacques

    2016-01-01

    A model of reality is called separable if the state of a composite system is equal to the union of the states of its parts, located in different regions of space. Spekkens has argued that it is trivial to reproduce the predictions of quantum mechanics using a separable ontological model, provided one allows for arbitrary violations of `dynamical locality'. However, since dynamical locality is strictly weaker than local causality, this leaves open the question of whether an ontological model for quantum mechanics can be both separable and dynamically local. We answer this question in the affirmative, using an ontological model based on previous work by Deutsch and Hayden. Although the original formulation of the model avoids Bell's theorem by denying that measurements result in single, definite outcomes, we show that the model can alternatively be cast in the framework of ontological models, where Bell's theorem does apply. We find that the resulting model violates local causality, but satisfies both separability and dynamical locality, making it a candidate for the `most local' ontological model of quantum mechanics.

  19. Block-adaptive quantum mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistry.

    PubMed

    Bosson, Maël; Grudinin, Sergei; Redon, Stephane

    2013-03-01

    We present a novel Block-Adaptive Quantum Mechanics (BAQM) approach to interactive quantum chemistry. Although quantum chemistry models are known to be computationally demanding, we achieve interactive rates by focusing computational resources on the most active parts of the system. BAQM is based on a divide-and-conquer technique and constrains some nucleus positions and some electronic degrees of freedom on the fly to simplify the simulation. As a result, each time step may be performed significantly faster, which in turn may accelerate attraction to the neighboring local minima. By applying our approach to the nonself-consistent Atom Superposition and Electron Delocalization Molecular Orbital theory, we demonstrate interactive rates and efficient virtual prototyping for systems containing more than a thousand of atoms on a standard desktop computer. PMID:23108532

  20. Probing phase-space noncommutativity through quantum mechanics and thermodynamics of free particles and quantum rotors

    NASA Astrophysics Data System (ADS)

    Santos, Jonas F. G.; Bernardini, Alex E.; Bastos, Catarina

    2015-11-01

    Novel quantization properties related to the state vectors and the energy spectrum of a two-dimensional system of free particles are obtained in the framework of noncommutative (NC) quantum mechanics (QM) supported by the Weyl-Wigner formalism. Besides reproducing the magnetic field aspect of a Zeeman-like effect, the momentum space NC parameter introduces mutual information properties quantified by the quantum purity related to the relevant coordinates of the corresponding Hilbert space. Supported by the QM in the phase-space, the thermodynamic limit is obtained, and the results are extended to three-dimensional systems. The noncommutativity imprints on the thermodynamic variables related to free particles are identified and, after introducing some suitable constraints to fix an axial symmetry, the analysis is extended to two- and- three dimensional quantum rotor systems, for which the quantization aspects and the deviation from standard QM results are verified.

  1. Np Incorporation into Uranyl Alteration Phases: A Quantum Mechanical Approach

    SciTech Connect

    Shuller, Lindsay; Ewing, Rodney C. |; Becker, Udo

    2007-07-01

    Neptunium is a major contributor to the long-term radioactivity in a geologic repository for spent nuclear fuel (SNF) due to its long half-life (2.1 million years). The mobility of Np may be decreased by its incorporation into the U{sup 6+} phases that form during the corrosion of SNF. The ionic radii of Np{sup 5+} (0.089 nm) and U{sup 6+} (0.087 nm) are similar, as is their chemistry. Experimental studies have shown that Np can be incorporated into uranyl phases up to concentrations on the order of 100 ppm. The low concentration of Np in the uranyl phases complicates experimental detection and presents a significant challenge for determining the incorporation mechanism. Therefore, we have used quantum mechanical calculations to investigate incorporation mechanisms and evaluate the energetics of Np substituting for U. CASTEP, a density functional theory based code that uses plane waves to model the behavior of the valence electrons and pseudo-potentials to model the behavior of the core and inner valence electrons, was used to calculate optimal H positions, relaxed geometry, and the energy of different uranyl phases. The incorporation energy for Np into uranyl alteration phases was calculated for studtite, [(UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}](H{sub 2}O){sub 2}, and boltwoodite, HK(UO{sub 2})(SiO{sub 4}) 1.5(H{sub 2}O). Studtite is the rare case of a stable, naturally-occurring peroxide mineral, in this case a uranyl hydroxyl peroxide that forms in the presence of H{sub 2}O{sub 2} from the radiolysis of H{sub 2}O. For studtite, two incorporation mechanisms were evaluated: (1) charge-balanced substitution of Np{sup 5+} and H{sup +} for one U{sup 6+}, and (2) direct substitution of Np{sup 6+} for U{sup 6+}. For boltwoodite, the H atomic positions prior to Np incorporation were determined, as well as the Np incorporation mechanisms and the corresponding substitution energies. The preferential incorporation of Np into different structure types of U{sup 6+} minerals was also investigated. Quantum mechanical substitution energies have to be derived at Np concentrations higher than the ones found in experiments or expected in a repository in order to avoid the calculation of unit cells that are too large to be handled quantum mechanically. However, the quantum mechanical results are crucial for subsequent empirical force-field and Monte-Carlo simulations to determine the thermodynamically stable limit of Np incorporation into these uranyl phases. (authors)

  2. Quantum mechanical study of solvent effects in a prototype S{sub N}2 reaction in solution: Cl{sup −} attack on CH{sub 3}Cl

    SciTech Connect

    Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 ; York, Darrin M.

    2014-02-07

    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.

  3. Quantum Mechanics and the Principle of Maximal Variety

    NASA Astrophysics Data System (ADS)

    Smolin, Lee

    2016-03-01

    Quantum mechanics is derived from the principle that the universe contain as much variety as possible, in the sense of maximizing the distinctiveness of each subsystem. The quantum state of a microscopic system is defined to correspond to an ensemble of subsystems of the universe with identical constituents and similar preparations and environments. A new kind of interaction is posited amongst such similar subsystems which acts to increase their distinctiveness, by extremizing the variety. In the limit of large numbers of similar subsystems this interaction is shown to give rise to Bohm's quantum potential. As a result the probability distribution for the ensemble is governed by the Schroedinger equation. The measurement problem is naturally and simply solved. Microscopic systems appear statistical because they are members of large ensembles of similar systems which interact non-locally. Macroscopic systems are unique, and are not members of any ensembles of similar systems. Consequently their collective coordinates may evolve deterministically. This proposal could be tested by constructing quantum devices from entangled states of a modest number of quits which, by its combinatorial complexity, can be expected to have no natural copies.

  4. A signed particle formulation of non-relativistic quantum mechanics

    SciTech Connect

    Sellier, Jean Michel

    2015-09-15

    A formulation of non-relativistic quantum mechanics in terms of Newtonian particles is presented in the shape of a set of three postulates. In this new theory, quantum systems are described by ensembles of signed particles which behave as field-less classical objects which carry a negative or positive sign and interact with an external potential by means of creation and annihilation events only. This approach is shown to be a generalization of the signed particle Wigner Monte Carlo method which reconstructs the time-dependent Wigner quasi-distribution function of a system and, therefore, the corresponding Schrödinger time-dependent wave-function. Its classical limit is discussed and a physical interpretation, based on experimental evidences coming from quantum tomography, is suggested. Moreover, in order to show the advantages brought by this novel formulation, a straightforward extension to relativistic effects is discussed. To conclude, quantum tunnelling numerical experiments are performed to show the validity of the suggested approach.

  5. A Quantum Mechanical Game of Craps: Teaching the Superposition Principle Using a Familiar Classical Analog to a Quantum Mechanical System

    NASA Astrophysics Data System (ADS)

    Fleming, Patrick E.

    2001-01-01

    A standard die makes an ideal classical analog to a quantum mechanical system. In this paper, the relationships between an operator, wave functions that are eigenfunctions of the operator, and the corresponding eigenvalues are discussed. While the form of neither the operator nor the total wave function is known, the properties and expectation values for measurements on the system can be predicted. The connection between quantum mechanics and probability is explored using both "normal" and "loaded" dice. Using the orthonormality of the wave functions, the familiar result for the probability of rolling a single value and the expected average value for a large number of rolls are derived. The collapse of the wave function upon measurement of the system, which is analogous to the collapse of the probability distribution upon the die coming to rest, is also discussed.

  6. The measurement problem in quantum mechanics: A phenomenological investigation

    NASA Astrophysics Data System (ADS)

    Hunter, Joel Brooks

    2008-10-01

    This dissertation is a phenomenological investigation of the measurement problem in quantum mechanics. The primary subject matter for description and analysis is scientific instruments and their use in experiments which elicit the measurement problem. A methodological critique is mounted against the ontological commitments taken for granted in the canonical interpretations of quantum theory and the scientific activity of measurement as the necessary interface between theoretical interest and perceptual results. I argue that an aesthetic dimension of reality functions as aproto-scientific establishment of sense-making that constantly operates to set integratively all other cognitively neat determinations, including scientifically rendered objects that are intrinsically non-visualizable. The way in which data "key in" to the original and originative register of the sensible in observation is clarified by examining prostheses, measuring apparatuses and instruments that are sense-conveying and -integrative with the human sensorium. Experiments, technology and instrumentation are examined in order to understand how knowing and that which is known is bonded by praxis-aisthesis. Quantum measurement is a praxic-dynamie activity and homologically structured and structur ing functional engagement in terms of instantiation, quantifiability, and spatiotemporal differentiation. The distinctions between a beauty-aesthetic and praxis-aisthesis are delineated. It is argued that a beauty-aesthetic is a construal of the economic dimension of scientific objects and work, and is not the primary manner in which the aesthetic dimension is disclosed. The economic dimension of abstractions reduces to an austere aesthetic of calculative economy. Nature itself, however, is not stingy; it is intrinsically capacious, extravagant, full of surprise, nuance, ambiguity and allusiveness. The capaciousness of Nature and the way in which we are integratively set within Nature in a materiality-phenomenality correlation discloses Nature's constituent potential, a condition more primitive than causal interplay. Finally, the relation between a physical mechanism or process and its functional mathematical representation is clarified. No physical mechanism or process accounts for the empirical effects of measurement outcomes in some quantum mechanical experiments. Within the milieu of ordinary perceptual experience, complete with its horizonal structure of spatiality and temporality, something uncaused is encountered which resists full determination in terms of mathematical representation. Keywords: Quantum Mechanics, Measurement Problem, Phenomenology, Prosthesis, Aesthetic

  7. A short course on quantum mechanics and methods of quantization

    NASA Astrophysics Data System (ADS)

    Ercolessi, Elisa

    2015-07-01

    These notes collect the lectures given by the author to the "XXIII International Workshop on Geometry and Physics" held in Granada (Spain) in September 2014. The first part of this paper aims at introducing a mathematical oriented reader to the realm of Quantum Mechanics (QM) and then to present the geometric structures that underline the mathematical formalism of QM which, contrary to what is usually done in Classical Mechanics (CM), are usually not taught in introductory courses. The mathematics related to Hilbert spaces and Differential Geometry are assumed to be known by the reader. In the second part, we concentrate on some quantization procedures, that are founded on the geometric structures of QM — as we have described them in the first part — and represent the ones that are more operatively used in modern theoretical physics. We will discuss first the so-called Coherent State Approach which, mainly complemented by "Feynman Path Integral Technique", is the method which is most widely used in quantum field theory. Finally, we will describe the "Weyl Quantization Approach" which is at the origin of modern tomographic techniques, originally used in optics and now in quantum information theory.

  8. Classical limit of quantum mechanics induced by continuous measurements

    NASA Astrophysics Data System (ADS)

    Oliveira, Adélcio C.

    2014-01-01

    We investigate the quantum-classical transition problem. The main issue addressed is how quantum mechanics can reproduce results provided by Newton’s laws of motion. We show that the measurement process is critical to resolve this issue. In the limit of continuous monitoring with minimal intervention the classical limit is reached. The Classical Limit of Quantum Mechanic, in Newtonian sense, is determined by two parameters: the semiclassical time (τ) and the time interval between measurements (Δτu). If is Δτu small enough, comparing with the τ, then the classical regime is achieved. The semiclassical time for Gaussian initial states coincides with the Ehrenfest time. We also show that the classical limit of an ensemble of Newtonian trajectories, the Liouville regime, is approximately obtained for the quartic oscillator model if the number of measurements in the time interval is large enough to destroy the revival and small enough to not reach the Newtonian regime. Namely, the Newtonian regime occurs when τ≫Δτu and the Liouvillian regime is mimicked, for the position observable, if Δτu∈[τ,TR], where TR is the revival time.

  9. PREFACE: EmQM13: Emergent Quantum Mechanics 2013

    NASA Astrophysics Data System (ADS)

    2014-04-01

    These proceedings comprise the invited lectures of the second international symposium on Emergent Quantum Mechanics (EmQM13), which was held at the premises of the Austrian Academy of Sciences in Vienna, Austria, 3-6 October 2013. The symposium was held at the ''Theatersaal'' of the Academy of Sciences, and was devoted to the open exploration of emergent quantum mechanics, a possible ''deeper level theory'' that interconnects three fields of knowledge: emergence, the quantum, and information. Could there appear a revised image of physical reality from recognizing new links between emergence, the quantum, and information? Could a novel synthesis pave the way towards a 21st century, ''superclassical'' physics? The symposium provided a forum for discussing (i) important obstacles which need to be overcome as well as (ii) promising developments and research opportunities on the way towards emergent quantum mechanics. Contributions were invited that presented current advances in both standard as well as unconventional approaches to quantum mechanics. The EmQM13 symposium was co-organized by Gerhard Grössing (Austrian Institute for Nonlinear Studies (AINS), Vienna), and by Jan Walleczek (Fetzer Franklin Fund, USA, and Phenoscience Laboratories, Berlin). After a very successful first conference on the same topic in 2011, the new partnership between AINS and the Fetzer Franklin Fund in producing the EmQM13 symposium was able to further expand interest in the promise of emergent quantum mechanics. The symposium consisted of two parts, an opening evening addressing the general public, and the scientific program of the conference proper. The opening evening took place at the Great Ceremonial Hall (Grosser Festsaal) of the Austrian Academy of Sciences, and it presented talks and a panel discussion on ''The Future of Quantum Mechanics'' with three distinguished speakers: Stephen Adler (Princeton), Gerard 't Hooft (Utrecht) and Masanao Ozawa (Nagoya). The articles contained in these proceedings represent the talks of the invited speakers as written immediately after the symposium. The volume starts with a contribution by organizers Jan Walleczek and Gerhard Grössing, essentially explaining why emergent quantum mechanics, and other deterministic approaches to quantum theory, must be considered viable approaches in quantum foundations today. This is followed by the exposition of Stephen Adler's talk who introduced to a general audience key questions at the current frontiers of quantum mechanics during the opening evening (with the contents of his conference talk appearing elsewhere). The conference proceedings then continues with the presentations as given in their chronological order i.e. starting with the opening talk of the scientific program by Gerard 't Hooft. While the page number was restricted for all invited speakers, the paper by Jeff Tollaksen was given more space, as his invited collaborator Yakir Aharonov was unable to deliver a separate talk, in order to represent both contributions in one paper. Note that the talks of all speakers, including the talks of those who could not be represented in this volume (M. Arndt, B. Braverman, C. Brukner, S. Colin, Y. Couder, B. Poirier, A. Steinberg, G. Weihs and H. Wiseman) are freely available on the conference website as video presentations (http://www.emqm13.org). The organizers wish to express their gratitude to Siegfried Fussy and Herbert Schwabl from AINS for the organizational support. The organizers also wish to thank Bruce Fetzer, President and CEO, John E. Fetzer Memorial Trust, and the Members of the Board of Trustees, for their strong support and for funding this symposium. We also wish to thank the Austrian Academy of Sciences for allowing the symposium to be held on their premises, and Anton Zeilinger, President of the Austrian Academy of Sciences, for his welcome address. The expertise of the Members of the Scientific Advisory Board of the EmQM13 symposium, Ana Maria Cetto (Mexico), Lajos Diósi (Budapest), Maurice de Gosson (Vienna), Edward Nelson (Princeton), Theo Nieuwenhuizen (Amsterdam) and Helmut Rauch (Vienna), is also gratefully acknowledged. Finally, it is a pleasure to again thank Sarah Toms and her team at IOP Publishing (Bristol) for their friendly advice and help during the preparation of these proceedings. Vienna, Pisa, Berlin, February 2014 Gerhard Grössing, Hans-Thomas Elze, Johannes Mesa Pascasio, Jan Walleczek The front cover image shows two bouncing oil droplets on an oscillating oil surface, as they are employed by Couder, Fort, Bush, and others to show macroscopic analogues of wave-particle complementarity (courtesy of Dan Harris and John Bush, MIT).

  10. Lagrangian dynamics for classical, Brownian, and quantum mechanical particles

    NASA Astrophysics Data System (ADS)

    Pavon, Michele

    1996-07-01

    In the framework of Nelson's stochastic mechanics [E. Nelson, Dynamical Theories of Brownian Motion (Princeton University, Princeton, 1967); F. Guerra, Phys. Rep. 77, 263 (1981); E. Nelson, Quantum Fluctuations (Princeton University, Princeton, 1985)] we seek to develop the particle counterpart of the hydrodynamic results of M. Pavon [J. Math. Phys. 36, 6774 (1995); Phys. Lett. A 209, 143 (1995)]. In particular, a first form of Hamilton's principle is established. We show that this variational principle leads to the correct equations of motion for the classical particle, the Brownian particle in thermodynamical equilibrium, and the quantum particle. In the latter case, the critical process q satisfies a stochastic Newton law. We then introduce the momentum process p, and show that the pair (q,p) satisfies canonical-like equations.

  11. Quantum Mechanics of Chemisorption on GaAs Clusters

    NASA Astrophysics Data System (ADS)

    Naranjo, Frank; Hira, Ajit; Rivera, Ruben; Oviedo, Oliver

    2015-03-01

    This research focuses on the theoretical study of molecular clusters to examine the chemical properties of small GanAsn clusters (n = 2 - 10). We study the chemisorption of different atomic and molecular species on small clusters of metallic elements, by examining the interactions of H, H2, Li and Be adsorbates with the GaAs clusters. Semiconductor clusters are of interest for the study of quantum size effects and for metallization phenomena, Hybrid ab initio methods of quantum chemistry (particularly the DFT-B3LYP model) are used to derive optimal geometries for the clusters of interest. We compare calculated binding energies, bond-lengths, ionization potentials, electron affinities and HOMO-LUMO gaps for these clusters. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Implications for fundamental mechanisms of atomistic assembly on the GaAs surfaces are examined. Research funded by NSF.

  12. Perspective: Polarizable continuum models for quantum-mechanical descriptions.

    PubMed

    Lipparini, Filippo; Mennucci, Benedetta

    2016-04-28

    Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models. PMID:27131518

  13. A Case Study of Teaching Quantum Mechanics Using Research Publications

    NASA Astrophysics Data System (ADS)

    Sharma, Manjula

    2015-04-01

    Significant research effort is dedicated to student learning of quantum mechanics. Students often find quantum interesting but are challenged by the abstraction. The mathematical detail detracts from the conceptual underpinnings. This presentation provides examples of innovating teaching which attempt to address these matters. It draws on an Australian Government Office for Learning and Teaching National Teaching Fellowship which involved 9 universities. The innovations use research publications in different ways within a lecture course. In some, papers which shaped the field are used to examine conceptual underpinnings, in some students critique research papers, and in others students search for papers to share with peers. The role of different face-to-face pedagogies such as whole class discussions and small group work will be discussed. Ways in which assessment has been changed will also be discussed.

  14. Representations for a spins-first approach to quantum mechanics

    NASA Astrophysics Data System (ADS)

    Manogue, Corinne; Gire, Elizabeth; McIntyre, David; Tate, Janet

    2012-02-01

    In the Paradigms in Physics Curriculum at Oregon State University, we take a spins-first approach to quantum mechanics using a java simulation of successive Stern-Gerlach experiments to explore the postulates. The experimental schematic is a diagrammatic representation that we use throughout our discussion of quantum measurements. With a spins-first approach, it is natural to start with Dirac bra-ket language for states, observables, and projection operators. We also use explicit matrix representations of operators and ask students to translate between the Dirac and matrix languages. The projection of the state onto a basis is represented with a histogram. When we subsequently introduce wave functions, the wave function attains a natural interpretation as the continuous limit of these discrete histograms or a projection of a Dirac ket onto position or momentum eigenstates. We are able to test the students' facility with moving between these representations in later modules.

  15. Evanescent radiation, quantum mechanics and the Casimir effect

    NASA Technical Reports Server (NTRS)

    Schatten, Kenneth H.

    1989-01-01

    An attempt to bridge the gap between classical and quantum mechanics and to explain the Casimir effect is presented. The general nature of chaotic motion is discussed from two points of view: the first uses catastrophe theory and strange attractors to describe the deterministic view of this motion; the underlying framework for chaos in these classical dynamic systems is their extreme sensitivity to initial conditions. The second interpretation refers to randomness associated with probabilistic dynamics, as for Brownian motion. The present approach to understanding evanescent radiation and its relation to the Casimir effect corresponds to the first interpretation, whereas stochastic electrodynamics corresponds to the second viewpoint. The nonlinear behavior of the electromagnetic field is also studied. This well-understood behavior is utilized to examine the motions of two orbiting charges and shows a closeness between the classical behavior and the quantum uncertainty principle. The evanescent radiation is used to help explain the Casimir effect.

  16. Deformation of supersymmetric and conformal quantum mechanics through affine transformations

    NASA Technical Reports Server (NTRS)

    Spiridonov, Vyacheslav

    1993-01-01

    Affine transformations (dilatations and translations) are used to define a deformation of one-dimensional N = 2 supersymmetric quantum mechanics. Resulting physical systems do not have conserved charges and degeneracies in the spectra. Instead, superpartner Hamiltonians are q-isospectral, i.e. the spectrum of one can be obtained from another (with possible exception of the lowest level) by q(sup 2)-factor scaling. This construction allows easily to rederive a special self-similar potential found by Shabat and to show that for the latter a q-deformed harmonic oscillator algebra of Biedenharn and Macfarlane serves as the spectrum generating algebra. A general class of potentials related to the quantum conformal algebra su(sub q)(1,1) is described. Further possibilities for q-deformation of known solvable potentials are outlined.

  17. Black hole thermodynamics from near-horizon conformal quantum mechanics

    SciTech Connect

    Camblong, Horacio E.; Ordonez, Carlos R.

    2005-05-15

    The thermodynamics of black holes is shown to be directly induced by their near-horizon conformal invariance. This behavior is exhibited using a scalar field as a probe of the black hole gravitational background, for a general class of metrics in D spacetime dimensions (with D{>=}4). The ensuing analysis is based on conformal quantum mechanics, within a hierarchical near-horizon expansion. In particular, the leading conformal behavior provides the correct quantum statistical properties for the Bekenstein-Hawking entropy, with the near-horizon physics governing the thermodynamics from the outset. Most importantly: (i) this treatment reveals the emergence of holographic properties; (ii) the conformal coupling parameter is shown to be related to the Hawking temperature; and (iii) Schwarzschild-like coordinates, despite their 'coordinate singularity', can be used self-consistently to describe the thermodynamics of black holes.

  18. Quantum gravity equation in large N Yang-Mills quantum mechanics

    NASA Astrophysics Data System (ADS)

    Matsuo, Toshihiro; Tomino, Dan; Wen, Wen-Yu; Zeze, Syoji

    2008-11-01

    We propose a new interpretation of the BFSS large N matrix quantum mechanics analogous to a novel interpretation of the IKKT matrix model where infinitely large N matrices act as differential operators in a curved space. In this picture, the Schrödinger equation in the BFSS model is regarded as the Wheeler-DeWitt equation which determines the wave function of universe. An explicit solution of wave function is studied in a simple two-dimensional minisuperspace model.

  19. Creative Confusion. Quantum Theory on the Way to Wave Mechanics

    NASA Astrophysics Data System (ADS)

    Lehner, Christoph

    2008-04-01

    When wave mechanics was formulated by de Broglie and Schrödinger in the mid-twenties, there was practically no empirical evidence for wave-like behavior of matter. What then were the motivations for pursuing an idea that was rather at odds with the discontinuity that quantum theory seemed to demand? Paradoxically, they can be found in the attempts to understand the quantum nature of light, for which just at that time empirical evidence could not be ignored anymore. In my talk, I will argue that ``wave-particle duality'' was initially nothing more than a confusion of competing theoretical explanations. It was in statistical mechanics where this idea first took on a more concrete form of a symmetry of two different theoretical explanations. And it was statistical mechanics that allowed this model of dual explanations to be transferred to the theory of matter. This transfer culminated in Schrödinger's paper of December 1925 ``On Einstein's Gas Theory,'' which explicitly uses the symmetry of explanations to motivate a wave theory of matter. It is here that Schrödinger's equivalent to Heisenberg's ``Umdeutung'' (reinterpretation) of mechanical quantities is to be found, not in his more famous 1926 papers on atomic theory.

  20. A Delayed Choice Quantum Eraser Explained by the Transactional Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Fearn, H.

    2016-01-01

    This paper explains the delayed choice quantum eraser of Kim et al. (A delayed choice quantum eraser, 1999) in terms of the transactional interpretation (TI) of quantum mechanics by Cramer (Rev Mod Phys 58:647, 1986, The quantum handshake, entanglement, nonlocality and transactions, 1986). It is kept deliberately mathematically simple to help explain the transactional technique. The emphasis is on a clear understanding of how the instantaneous "collapse" of the wave function due to a measurement at a specific time and place may be reinterpreted as a relativistically well-defined collapse over the entire path of the photon and over the entire transit time from slit to detector. This is made possible by the use of a retarded offer wave, which is thought to travel from the slits (or rather the small region within the parametric crystal where down-conversion takes place) to the detector and an advanced counter wave traveling backward in time from the detector to the slits. The point here is to make clear how simple the transactional picture is and how much more intuitive the collapse of the wave function becomes if viewed in this way. Also, any confusion about possible retro-causal signaling is put to rest. A delayed choice quantum eraser does not require any sort of backward in time communication. This paper makes the point that it is preferable to use the TI over the usual Copenhagen interpretation for a more intuitive understanding of the quantum eraser delayed choice experiment. Both methods give exactly the same end results and can be used interchangeably.

  1. The quantum coherent mechanism for singlet fission: experiment and theory.

    PubMed

    Chan, Wai-Lun; Berkelbach, Timothy C; Provorse, Makenzie R; Monahan, Nicholas R; Tritsch, John R; Hybertsen, Mark S; Reichman, David R; Gao, Jiali; Zhu, X-Y

    2013-06-18

    The absorption of one photon by a semiconductor material usually creates one electron-hole pair. However, this general rule breaks down in a few organic semiconductors, such as pentacene and tetracene, where one photon absorption may result in two electron-hole pairs. This process, where a singlet exciton transforms to two triplet excitons, can have quantum yields as high as 200%. Singlet fission may be useful to solar cell technologies to increase the power conversion efficiency beyond the so-called Shockley-Queisser limit. Through time-resolved two-photon photoemission (TR-2PPE) spectroscopy in crystalline pentacene and tetracene, our lab has recently provided the first spectroscopic signatures in singlet fission of a critical intermediate known as the multiexciton state (also called a correlated triplet pair). More importantly, we found that population of the multiexciton state rises at the same time as the singlet state on the ultrafast time scale upon photoexcitation. This observation does not fit with the traditional view of singlet fission involving the incoherent conversion of a singlet to a triplet pair. However, it provides an experimental foundation for a quantum coherent mechanism in which the electronic coupling creates a quantum superposition of the singlet and the multiexciton state immediately after optical excitation. In this Account, we review key experimental findings from TR-2PPE experiments and present a theoretical analysis of the quantum coherent mechanism based on electronic structural and density matrix calculations for crystalline tetracene lattices. Using multistate density functional theory, we find that the direct electronic coupling between singlet and multiexciton states is too weak to explain the experimental observation. Instead, indirect coupling via charge transfer intermediate states is two orders of magnitude stronger, and dominates the dynamics for ultrafast multiexciton formation. Density matrix calculation for the crystalline tetracene lattice satisfactorily accounts for the experimental observations. It also reveals the critical roles of the charge transfer states and the high dephasing rates in ensuring the ultrafast formation of multiexciton states. In addition, we address the origins of microscopic relaxation and dephasing rates, and adopt these rates in a quantum master equation description. We show the need to take the theoretical effort one step further in the near future by combining high-level electronic structure calculations with accurate quantum relaxation dynamics for large systems. PMID:23581494

  2. The Kantian element in the Copenhagen interpretation of quantum mechanics

    NASA Astrophysics Data System (ADS)

    Cale, David Lee

    In Quantum Physics and the Philosophical Tradition, Aage Petersen makes the troubling claim that the entirety of the tradition of Western philosophy is "deconstructed" by quantum mechanics. This viewpoint applies, especially, to the relationship between Kantian philosophy and quantum theory. It is generally accepted that quantum mechanics, in its Copenhagen interpretation, has destroyed all validity for the classical belief in a deterministic underlying reality, a belief sustained throughout the nineteenth century through a philosophical ground in Kant's critical philosophy. This dissertation takes on the daunting task of determining what, if any, relationship can be had between contemporary physics and Kantian philosophy. It begins with a historical review of the challenges posed for Kant's arguments and proposed solutions, especially those offered by Cassirer. It then turns to the task of providing the Western philosophical tradition with an interpretation apart from Petersen's, which sees it as concerned only with the problem of being. The offered solution is the suggestion that Western philosophy be understood as a struggle, between epistemological and ontological perspectives, to provide a context for the various descriptions of nature provided by human scientific progress. Kant's philosophy is then interpreted as an effort to provide Newtonian physics with a valid context in the face of Hume's skepticism. The finding is that Kant was the first to suggest that an object does not acquire the spatio-temporal properties used in its physical description until introduced to an observer. The dissertation concludes that the authors of the Copenhagen interpretation were essentially engaged in Kant's enterprise through their attempt to provide an observer based context for the spatio-temporal descriptive principles used in the physics of their time.

  3. On the Notion of Proposition in Classical and Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Garola, C.; Sozzo, S.

    2006-06-01

    The term proposition usually denotes in quantum mechanics (QM) an element of (standard) quantum logic (QL). Within the orthodox interpretation of QM the propositions of QL cannot be associated with sentences of a language stating properties of individual samples of a physical system, since properties are nonobjective in QM. This makes the interpretation of propositions problematical. The difficulty can be removed by adopting the objective interpretation of QM proposed by one of the authors (semantic realism, or SR, interpretation). In this case, a unified perspective can be adopted for QM and classical mechanics (CM), and a simple first order predicate calculus {L}(x) with Tarskian semantics can be constructed such that one can associate a physical proposition (i.e., a set of physical states) with every sentence of {L}(x). The set {P}f of all physical propositions is partially ordered and contains a subset {P}fT of testable physical propositions whose order structure depends on the criteria of testability established by the physical theory. In particular, {P}fT turns out to be a Boolean lattice in CM, while it can be identified with QL in QM. Hence the propositions of QL can be associated with sentences of {L}(x), or also with the sentences of a suitable quantum language {L}TQ(x), and the structure of QL characterizes the notion of testability in QM. One can then show that the notion of quantum truth does not conflict with the classical notion of truth within this perspective. Furthermore, the interpretation of QL propounded here proves to be equivalent to a previous pragmatic interpretation worked out by one of the authors, and can be embodied within a more general perspective which considers states as first order predicates of a broader language with a Kripkean semantics.

  4. The mathematical apparatus of quantum mechanics as applied to investigation into biological systems

    NASA Astrophysics Data System (ADS)

    Lasukov, V. V.; Lasukova, T. V.

    2013-08-01

    Diffusion-Schrödinger quantum mechanics unusual as to its physics has been constructed by introducing a diffusion analog of the Planck constant and generalizing the diffusion equation. The mechanics can be widely used in quantum biology, biological electronics, synthetic biology, quantum geometrodynamics, and in other fields of science and technology.

  5. Links between fluid mechanics and quantum mechanics: a model for information in economics?

    PubMed

    Haven, Emmanuel

    2016-05-28

    This paper tallies the links between fluid mechanics and quantum mechanics, and attempts to show whether those links can aid in beginning to build a formal template which is usable in economics models where time is (a)symmetric and memory is absent or present. An objective of this paper is to contemplate whether those formalisms can allow us to model information in economics in a novel way. PMID:27091173

  6. Dark current mechanism of terahertz quantum-well photodetectors

    SciTech Connect

    Jia, J. Y.; Gao, J. H.; Hao, M. R.; Wang, T. M.; Shen, W. Z.; Zhang, Y. H.; Cao, J. C.; Guo, X. G.; Schneider, H.

    2014-10-21

    Dark current mechanisms of terahertz quantum-well photodetectors (THz QWPs) are systematically investigated experimentally and theoretically by measuring two newly designed structures combined with samples reported previously. In contrast to previous investigations, scattering-assisted tunneling dark current is found to cause significant contributions to total dark current. A criterion is also proposed to determine the major dark current mechanism at different peak response frequencies. We further determine background limited performance (BLIP) temperatures, which decrease both experimentally and theoretically as the electric field increases. This work gives good description of dark current mechanism for QWPs in the THz region and is extended to determine the transition fields and BLIP temperatures with response peaks from 3 to 12 THz.

  7. A mechanical wave system to show waveforms similar to quantum mechanical wavefunctions in a potential

    NASA Astrophysics Data System (ADS)

    Faletič, Sergej

    2015-05-01

    Interviews with students suggest that even though they understand the formalism and the formal nature of quantum theory, they still often desire a mental picture of what the equations describe and some tangible experience with the wavefunctions. Here we discuss a mechanical wave system capable of reproducing correctly a mechanical equivalent of a quantum system in a potential, and the resulting waveforms in principle of any form. We have successfully reproduced the finite potential well, the potential barrier and the parabolic potential. We believe that these mechanical waveforms can provide a valuable experience base for introductory students to start from. We aim to show that mechanical systems that are described with the same mathematics as quantum mechanical, indeed behave in the same way. We believe that even if treated purely as a wave phenomenon, the system provides much insight into wave mechanics. This can be especially useful for physics teachers and others who often need to resort to concepts and experience rather than mathematics when explaining physical phenomena.

  8. Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions

    NASA Astrophysics Data System (ADS)

    Kuechler, Erich R.

    Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena. This dissertation describes the development, implementation and parameterization of two methods for the accurate modeling of chemical reactions in aqueous environments, with a concerted scientific effort towards the inclusion of charge-dependent non-bonded non-electrostatic interactions into currently used computational frameworks. The first of these models, QXD, modifies interactions in a hybrid quantum mechanical/molecular (QM/MM) mechanical framework to overcome the current limitations of 'atom typing' QM atoms; an inaccurate and non-intuitive practice for chemically active species as these static atom types are dictated by the local bonding and electrostatic environment of the atoms they represent, which will change over the course of the simulation. The efficacy QXD model is demonstrated using a specific reaction parameterization (SRP) of the Austin Model 1 (AM1) Hamiltonian by simultaneously capturing the reaction barrier for chloride ion attack on methylchloride in solution and the solvation free energies of a series of compounds including the reagents of the reaction. The second, VRSCOSMO, is an implicit solvation model for use with the DFTB3/3OB Hamiltonian for biochemical reactions; allowing for accurate modeling of ionic compound solvation properties while overcoming the discontinuous nature of conventional PCM models when chemical reaction coordinates. The VRSCOSMO model is shown to accurately model the solvation properties of over 200 chemical compounds while also providing smooth, continuous reaction surfaces for a series of biologically motivated phosphoryl transesterification reactions. Both of these methods incorporate charge-dependent behavior into the non-bonded interactions variationally, allowing the 'size' of atoms to change in meaningful ways with respect to changes in local charge state, as to provide an accurate, predictive and transferable models for the interactions between the quantum mechanical system and their solvated surroundings.

  9. Quantum mechanics in fractional and other anomalous spacetimes

    SciTech Connect

    Calcagni, Gianluca; Nardelli, Giuseppe; Scalisi, Marco

    2012-10-15

    We formulate quantum mechanics in spacetimes with real-order fractional geometry and more general factorizable measures. In spacetimes where coordinates and momenta span the whole real line, Heisenberg's principle is proven and the wave-functions minimizing the uncertainty are found. In spite of the fact that ordinary time and spatial translations are broken and the dynamics is not unitary, the theory is in one-to-one correspondence with a unitary one, thus allowing us to employ standard tools of analysis. These features are illustrated in the examples of the free particle and the harmonic oscillator. While fractional (and the more general anomalous-spacetime) free models are formally indistinguishable from ordinary ones at the classical level, at the quantum level they differ both in the Hilbert space and for a topological term fixing the classical action in the path integral formulation. Thus, all non-unitarity in fractional quantum dynamics is encoded in a contribution depending only on the initial and final states.

  10. Foundations of Quantum Mechanics: recent developments at INRIM

    SciTech Connect

    Genovese, Marco; Piacentini, Fabrizio

    2011-09-23

    This paper's purpose is to show some experiments performed in the 'Carlo Novero' labs of the Optics Division of the National Institute of Metrological Research (INRIM, Torino, Italy) in the last years, aiming to discriminate between Standard Quantum Mechanics and some specific, restricted class of Hidden Variable Theories (HVTs).The first experiment, realized in two different configurations, will perform the Alicki - Van Ryn non-classicality test on single particles, in our specific case heralded single photons. The second experiment instead will be on the testing of two restricted Local Realistic Theories (LRTs), properly built to describe polarization entangled photons experiments, whose inequalities are not affected by the detection loophole.

  11. Quantum mechanics, group theory, and C[sub 60

    SciTech Connect

    Rioux, F. )

    1994-06-01

    The recent discovery of a new allotropic form of carbon and its production in macroscopic amounts has generated a tremendous amount of research activity in chemistry, physics, and material science. It has also provided educators with an exciting new vehicle for breathing fresh life into some old, well-established methods and principles. Recently, for example, Boo demonstrated the power of group theory in classifying existing and hypothetical fullerenes by their symmetries. In a similar spirit this note describes a model for the electronic structure of C[sub 60] based on the most elementary principles of quantum mechanics and group theory.

  12. Teaching Quantum Mechanics through Project-based Learning

    NASA Astrophysics Data System (ADS)

    Duda, Gintaras

    2013-04-01

    Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantum mechanics, a junior/senior level course at Creighton, which was taught using PBL pedagogy with no in-class lectures. The talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring and reflective exercises and 2. the effect of the PBL curriculum on student attitudes students’ epistemologies.

  13. Observation of Quantum Interference between Separated Mechanical Oscillator Wave Packets

    NASA Astrophysics Data System (ADS)

    Kienzler, D.; Flühmann, C.; Negnevitsky, V.; Lo, H.-Y.; Marinelli, M.; Nadlinger, D.; Home, J. P.

    2016-04-01

    We directly observe the quantum interference between two well-separated trapped-ion mechanical oscillator wave packets. The superposed state is created from a spin-motion entangled state using a heralded measurement. Wave packet interference is observed through the energy eigenstate populations. We reconstruct the Wigner function of these states by introducing probe Hamiltonians which measure Fock state populations in displaced and squeezed bases. Squeezed-basis measurements with 8 dB squeezing allow the measurement of interference for Δ α =15.6 , corresponding to a distance of 240 nm between the two superposed wave packets.

  14. "Spring theory of relativity" originating from quantum mechanics

    NASA Astrophysics Data System (ADS)

    Yefremov, Alexander P.

    Compact derivation of mathematical equations similar to those of quantum and classical mechanics is given on the base of fractal decomposition of a three-dimensional space. In physical units the equations become Shrödinger and Hamilton-Jacobi equations, the wave function of a free particle associated with a virtual ring. Locally uniform motion of the ring in the physical space provides an original helix (or regular cylindrical spring) model of a relativistic theory equivalent in results with special relativity, the free particle's relativistic Lagrangian emerging automatically. Irregular spring model generates theory similar to general relativity.

  15. Octonic second-order equations of relativistic quantum mechanics

    SciTech Connect

    Mironov, Victor L.; Mironov, Sergey V.

    2009-01-15

    We demonstrate a generalization of relativistic quantum mechanics using eight-component value ''octons'' that generate an associative noncommutative spatial algebra. It is shown that the octonic second-order equation for the eight-component octonic wave function, obtained from the Einstein relation for energy and momentum, describes particles with spin 1/2. It is established that the octonic wave function of a particle in the state with defined spin projection has a specific spatial structure that takes the form of an octonic oscillator with two spatial polarizations: longitudinal linear and transverse circular.

  16. Observation of Quantum Interference between Separated Mechanical Oscillator Wave Packets.

    PubMed

    Kienzler, D; Flühmann, C; Negnevitsky, V; Lo, H-Y; Marinelli, M; Nadlinger, D; Home, J P

    2016-04-01

    We directly observe the quantum interference between two well-separated trapped-ion mechanical oscillator wave packets. The superposed state is created from a spin-motion entangled state using a heralded measurement. Wave packet interference is observed through the energy eigenstate populations. We reconstruct the Wigner function of these states by introducing probe Hamiltonians which measure Fock state populations in displaced and squeezed bases. Squeezed-basis measurements with 8 dB squeezing allow the measurement of interference for Δα=15.6, corresponding to a distance of 240 nm between the two superposed wave packets. PMID:27104686

  17. Metric space formulation of quantum mechanical conservation laws

    NASA Astrophysics Data System (ADS)

    Sharp, P. M.; D'Amico, I.

    2014-03-01

    We show that conservation laws in quantum mechanics naturally lead to metric spaces for the set of related physical quantities. All such metric spaces have an "onion-shell" geometry. We demonstrate the power of this approach by considering many-body systems immersed in a magnetic field, with a finite ground state current. In the associated metric spaces we find regions of allowed and forbidden distances, a "band structure" in metric space directly arising from the conservation of the z component of the angular momentum.

  18. Importance of parametrizing constraints in quantum-mechanical variational calculations

    NASA Technical Reports Server (NTRS)

    Chung, Kwong T.; Bhatia, A. K.

    1992-01-01

    In variational calculations of quantum mechanics, constraints are sometimes imposed explicitly on the wave function. These constraints, which are deduced by physical arguments, are often not uniquely defined. In this work, the advantage of parametrizing constraints and letting the variational principle determine the best possible constraint for the problem is pointed out. Examples are carried out to show the surprising effectiveness of the variational method if constraints are parameterized. It is also shown that misleading results may be obtained if a constraint is not parameterized.

  19. Point form relativistic quantum mechanics and relativistic SU(6)

    NASA Technical Reports Server (NTRS)

    Klink, W. H.

    1993-01-01

    The point form is used as a framework for formulating a relativistic quantum mechanics, with the mass operator carrying the interactions of underlying constituents. A symplectic Lie algebra of mass operators is introduced from which a relativistic harmonic oscillator mass operator is formed. Mass splittings within the degenerate harmonic oscillator levels arise from relativistically invariant spin-spin, spin-orbit, and tensor mass operators. Internal flavor (and color) symmetries are introduced which make it possible to formulate a relativistic SU(6) model of baryons (and mesons). Careful attention is paid to the permutation symmetry properties of the hadronic wave functions, which are written as polynomials in Bargmann spaces.

  20. New type of N = 4 supersymmetric quantum mechanics

    SciTech Connect

    Ivanov, Evgeny; Sidorov, Stepan

    2014-07-23

    We overview a new type of supersymmetric quantum mechanics models based on the worldline realizations of the supergroup SU(2|1). Our main focus is on the models associated with the chiral multiplets (2,4,2). Considering two nonequivalent deformations of the standard N = 4, d = 1 superspace, we define the relevant chiral superfields and construct their SU(2|1) invariant actions. We give off- and on-shell descriptions of these models and perform their quantization. The basic peculiarities of such models and interrelations between them are briefly discussed.

  1. Two-dimensional noncommutative quantum mechanics with the central potential

    NASA Astrophysics Data System (ADS)

    Chung, Won Sang

    2016-03-01

    Quantum mechanics in a noncommutative plane with both space noncommutativity and momentum noncommutativity is considered. For a general two-dimensional central field, we show that the theory can be perturbatively solved for large values of the space noncommutative parameter (θ) when the momentum noncommutative parameter (θ¯) is proportional to ℏ2/θ. We obtain the expressions for the eigenstates and eigenvalues. We also discuss the more general noncommutative algebra which have the nonvanishing commutator for [x̂i,p̂j] for different i, j.

  2. A finite Zitterbewegung model for relativistic quantum mechanics

    SciTech Connect

    Noyes, H.P.

    1990-02-19

    Starting from steps of length h/mc and time intervals h/mc{sup 2}, which imply a quasi-local Zitterbewegung with velocity steps {plus minus}c, we employ discrimination between bit-strings of finite length to construct a necessary 3+1 dimensional event-space for relativistic quantum mechanics. By using the combinatorial hierarchy to label the strings, we provide a successful start on constructing the coupling constants and mass ratios implied by the scheme. Agreement with experiments is surprisingly accurate. 22 refs., 1 fig.

  3. Foundation of quantum mechanics from the principle of relativity

    SciTech Connect

    Nottale, Laurent

    2007-04-28

    We briefly recall the main steps by which we suggest to found quantum mechanics and gauge field theories on the principle of relativity, once it is extended to scale transformations of the reference system. The wave functions are constructed as consequences of the nondifferentiability of a continuous space-time, while the Schroedinger and Dirac equations are obtained from its geodesics equations. In this framework, the gauge fields emerge as manifestation of the fractal geometry, and the gauge charges as the conservative quantities which are built from its internal symmetries.

  4. A CAL package for teaching elementary quantum mechanics

    NASA Astrophysics Data System (ADS)

    Hasson, Robert; Manners, Joy

    1995-01-01

    The recent development of fast PCs with a large memory and their availability at a relatively modest cost has meant that the use of CAL (computer-aided learning), both for individuals and for institutions such as universities, has become a very realistic proposition. In this paper we demonstrate that, using new programming languages such as Visual BASIC or Multimedia Toolbook, it is possible to produce, in a relatively short space of time, packages that are clear and simple to use by students with little or no computing expertise. We describe here a short example of CAL for teaching elementary quantum mechanics which was written in Visual BASIC within the Windows environment.

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

    NASA Astrophysics Data System (ADS)

    Bodek, K.; Caban, P.; Ciborowski, J.; Enders, J.; Köhler, A.; Kozela, A.; Rembieliński, J.; Rozpedzik, D.; Włodarczyk, M.; Zejma, J.

    2013-11-01

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

  6. Quantum Information Biology: From Information Interpretation of Quantum Mechanics to Applications in Molecular Biology and Cognitive Psychology

    NASA Astrophysics Data System (ADS)

    Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

    2015-10-01

    We discuss foundational issues of quantum information biology (QIB)—one of the most successful applications of the quantum formalism outside of physics. QIB provides a multi-scale model of information processing in bio-systems: from proteins and cells to cognitive and social systems. This theory has to be sharply distinguished from "traditional quantum biophysics". The latter is about quantum bio-physical processes, e.g., in cells or brains. QIB models the dynamics of information states of bio-systems. We argue that the information interpretation of quantum mechanics (its various forms were elaborated by Zeilinger and Brukner, Fuchs and Mermin, and D' Ariano) is the most natural interpretation of QIB. Biologically QIB is based on two principles: (a) adaptivity; (b) openness (bio-systems are fundamentally open). These principles are mathematically represented in the framework of a novel formalism— quantum adaptive dynamics which, in particular, contains the standard theory of open quantum systems.

  7. Quantum Structures of a Model-Universe: An Inconsistency with Everett Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Jeknić-Dugić, J.; Dugić, M.; Francom, A.

    2014-01-01

    We observe a Quantum Brownian Motion (QBM) Model Universe in conjunction with recently established Entanglement Relativity and Parallel Occurrence of Decoherence. The Parallel Occurrence of Decoherence establishes the simultaneous occurrence of decoherence for two mutually irreducible structures (decomposition into subsystems) of the total QBM model universe. First we find that Everett world branching for one structure excludes branching for the alternate structure and in order to reconcile this situation branching cannot be allowed for either of the structures considered. Second, we observe the non-existence of a third, "emergent structure", that could approximate both structures and also be allowed to branch. Ultimately we find unless world-branching requires additional criteria or conditions, or there is a privileged structure, that we provide a valid model that cannot be properly described by the Everett Interpretation of Quantum Mechanics.

  8. J-holomorphic maps and the uncertainty principle in geometric quantum mechanics

    NASA Astrophysics Data System (ADS)

    Sanborn, Barbara

    The theory of geometric quantum mechanics describes a quantum system as a Hamiltonian dynamical system, with a complex projective Hilbert space as its phase space. The Kähler structure of the projective space provides quantum mechanics with a Riemannian metric in addition to the symplectic structure characteristic of classical mechanics. By including aspects of the symplectic topology of the quantum phase space, the geometric theory is extended and enriched. In particular, the quantum uncertainty principle is naturally expressed as an inequality from J-holomorphic map theory.

  9. A Survey of Physical Principles Attempting to Define Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Oas, Gary; Acacio de Barros, J.

    Quantum mechanics, one of the most successful theories in the history of science, was created to account for physical systems not describable by classical physics. Though it is consistent with all experiments conducted thus far, many of its core concepts (amplitudes, global phases, etc.) can not be directly accessed and its interpretation is still the subject of intense debate, more than 100 years since it was introduced. So, a fundamental question is why this particular mathematical model is the one that nature chooses, if indeed it is the correct model. In the past two decades there has been a renewed effort to determine what physical or informational principles define quantum mechanics. In this chapter, recent attempts at establishing reasonable physical principles are reviewed and their degree of success is tabulated. An alternative approach using joint quasi-probability distributions is shown to provide a common basis of representing most of the proposed principles. It is argued that having a common representation of the principles can provide intuition and guidance to relate current principles or advance new principles. The current state of affairs, along with some alternative views are discussed.

  10. A dynamical time operator in Dirac's relativistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bauer, M.

    2014-03-01

    A self-adjoint dynamical time operator is introduced in Dirac's relativistic formulation of quantum mechanics and shown to satisfy a commutation relation with the Hamiltonian analogous to that of the position and momentum operators. The ensuing time-energy uncertainty relation involves the uncertainty in the instant of time when the wave packet passes a particular spatial position and the energy uncertainty associated with the wave packet at the same time, as envisaged originally by Bohr. The instantaneous rate of change of the position expectation value with respect to the simultaneous expectation value of the dynamical time operator is shown to be the phase velocity, in agreement with de Broglie's hypothesis of a particle associated wave whose phase velocity is larger than c. Thus, these two elements of the original basis and interpretation of quantum mechanics are integrated into its formal mathematical structure. Pauli's objection is shown to be resolved or circumvented. Possible relevance to current developments in electron channeling, in interference in time, in Zitterbewegung-like effects in spintronics, graphene and superconducting systems and in cosmology is noted.

  11. Implications of Einstein-Weyl Causality on Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Bendaniel, David

    A fundamental physical principle that has consequences for the topology of space-time is the principle of Einstein-Weyl causality. This also has quantum mechanical manifestations. Borchers and Sen have rigorously investigated the mathematical implications of Einstein-Weyl causality and shown the denumerable space-time Q2 would be implied. They were left with important philosophical paradoxes regarding the nature of the physical real line E, e.g., whether E = R, the real line of mathematics. In order to remove these paradoxes an investigation into a constructible foundation is suggested. We have pursued such a program and find it indeed provides a dense, denumerable space-time and, moreover, an interesting connection with quantum mechanics. We first show that this constructible theory contains polynomial functions which are locally homeomorphic with a dense, denumerable metric space R* and are inherently quantized. Eigenfunctions governing fields can then be effectively obtained by computational iteration. Postulating a Lagrangian for fields in a compactified space-time, we get a general description of which the Schrodinger equation is a special case. From these results we can then also show that this denumerable space-time is relational (in the sense that space is not infinitesimally small if and only if it contains a quantized field) and, since Q2 is imbedded in R*2, it directly fulfills the strict topological requirements for Einstein-Weyl causality. Therefore, the theory predicts that E = R*.

  12. On the Mean Field and Classical Limits of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Golse, François; Mouhot, Clément; Paul, Thierry

    2016-01-01

    The main result in this paper is a new inequality bearing on solutions of the N-body linear Schrödinger equation and of the mean field Hartree equation. This inequality implies that the mean field limit of the quantum mechanics of N identical particles is uniform in the classical limit and provides a quantitative estimate of the quality of the approximation. This result applies to the case of C 1,1 interaction potentials. The quantity measuring the approximation of the N-body quantum dynamics by its mean field limit is analogous to the Monge-Kantorovich (or Wasserstein) distance with exponent 2. The inequality satisfied by this quantity is reminiscent of the work of Dobrushin on the mean field limit in classical mechanics [Func. Anal. Appl. 13, 115-123, (1979)]. Our approach to this problem is based on a direct analysis of the N-particle Liouville equation, and avoids using techniques based on the BBGKY hierarchy or on second quantization.

  13. Exploring one-dimensional quantum mechanics with transfer matrices

    NASA Astrophysics Data System (ADS)

    Walker, James S.; Gathright, J.

    1994-05-01

    An exact transfer-matrix formalism is developed for analyzing and solving problems in one-dimensional quantum mechanics. We show that with only three general-purpose matrices—one to propagate a wave function over a region of constant potential, one to take a wave function over a discontinuity in a potential, and one to connect a wave function across a delta function—a rich and intriguing variety of behavior is revealed. Not only are standard results recovered with this technique, in ways suitable for presentation in the classroom, but new findings and applications are discussed as well. A primary advantage of the transfer-matrix approach is that it facilitates wide-ranging explorations of one-dimensional quantum mechanics by both students and researchers, especially when implemented with Mathematica. For those interested in pursuing independent explorations, an electronic, interactive version of this paper, complete with the figures given here and the code that generates them, is available over Internet as a Mathematica notebook.

  14. On the Mean Field and Classical Limits of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Golse, François; Mouhot, Clément; Paul, Thierry

    2016-04-01

    The main result in this paper is a new inequality bearing on solutions of the N-body linear Schrödinger equation and of the mean field Hartree equation. This inequality implies that the mean field limit of the quantum mechanics of N identical particles is uniform in the classical limit and provides a quantitative estimate of the quality of the approximation. This result applies to the case of C 1,1 interaction potentials. The quantity measuring the approximation of the N-body quantum dynamics by its mean field limit is analogous to the Monge-Kantorovich (or Wasserstein) distance with exponent 2. The inequality satisfied by this quantity is reminiscent of the work of Dobrushin on the mean field limit in classical mechanics [Func. Anal. Appl. 13, 115-123, (1979)]. Our approach to this problem is based on a direct analysis of the N-particle Liouville equation, and avoids using techniques based on the BBGKY hierarchy or on second quantization.

  15. On the consistent histories approach to quantum mechanics

    SciTech Connect

    Dowker, F. |; Kent, A.

    1996-03-01

    We review the consistent histories formulations of quantum mechanics developed by Griffiths, Omnes, Gell-Man, and Hartle, and we describe the classifications of consistent sets. We illustrate some general features of consistent sets by a few lemmas and examples. We also consider various interpretations of the formalism, and we examine the new problems which arise in reconstructing the past and predicting the future. It is shown that Omnes characterization of true statements---statements that can be deduced unconditionally in his interpretation---is incorrect. We examine critically Gell-Mann and Hartle`s interpretation of the formalism, and in particular, their discussions of communication, prediction, and retrodiction, and we conclude that their explanation of the apparent persistence of quasiclassicality relies on assumptions about an as-yet-unknown theory of experience. Our overall conclusion is that the consistent histories approach illustrates the need to supplement quantum mechanics by some selection principle in order to produce a fundamental theory capable of unconditional predictions.

  16. Quantum mechanical modeling of hydrogen assisted cracking in aluminum

    NASA Astrophysics Data System (ADS)

    Peng, Qing; Sun, Yi; Lu, Gang

    2014-03-01

    We report multiscale quantum mechanical modeling of hydrogen assisted cracking in aluminum which is central to H embrittlement phenomena. We find that dislocation emission and brittle cleavage can occur simultaneously. H embrittlement takes place when H occupies the top sites on the crack front surface and even a very low H coverage at 0.2 monolayers can lead to brittle cleavage. H atoms adsorbed on the crack surfaces tend to suppress dislocation emission, whereas the solute H atoms on the slip plane can promote dislocation emission. Top-site H atoms at the front surface are found to facilitate the migration of other H atoms towards the front surface, providing a mechanism for H accumulation at the crack tip. The study resolves a long-standing puzzle of why H embrittlement could occur in Al where the equilibrium H solubility is extremely low under normal conditions.

  17. Quantum mechanical modeling of hydrogen assisted cracking in aluminum

    NASA Astrophysics Data System (ADS)

    Sun, Yi; Peng, Qing; Lu, Gang

    2013-09-01

    We report multiscale quantum mechanical modeling of hydrogen assisted cracking in aluminum which is central to H embrittlement phenomena. We find that dislocation emission and brittle cleavage can occur simultaneously. H embrittlement takes place when H occupies the top sites on the crack front surface and even a very low H coverage at 0.2 monolayers can lead to brittle cleavage. H atoms adsorbed on the crack surfaces tend to suppress dislocation emission, whereas the solute H atoms on the slip plane can promote dislocation emission. Top-site H atoms at the front surface are found to facilitate the migration of other H atoms towards the front surface, providing a mechanism for H accumulation at the crack tip. The study resolves a long-standing puzzle of why H embrittlement could occur in Al where the equilibrium H solubility is extremely low under normal conditions.

  18. Towards a Quantum Spin Transducer with Mechanical Resonators

    NASA Astrophysics Data System (ADS)

    Safira, Arthur; Gieseler, Jan; Kabcenell, Aaron; Kolkowitz, Shimon; Patterson, Dave; Zibrov, Alexander; Harris, Jack; Lukin, Mikhail

    2015-05-01

    Nitrogen vacancy centers (NVs) are promising candidates for quantum computation, with room temperature optical spin read-out and initialization, microwave manipulability, and weak coupling to the environment resulting in long spin coherence times. The major outstanding challenge involves engineering coherent interactions between the spin states of spatially separated NV centers. To address this challenge, we are working towards the experimental realization of mechanical spin transducers. We have successfully fabricated high quality factor (Q >105) , doubly-clamped silicon nitride mechanical resonators integrated with magnetic tips, and report on experimental progress towards achieving the coherent coupling of the motion of these resonators with the electronic spin states of individual NV centers under cryogenic conditions. Such a system is expected to provide a scalable platform for mediating effective interactions between isolated spin qubits.

  19. A pedestrian approach to the measurement problem in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Boughn, Stephen; Reginatto, Marcel

    2013-09-01

    The quantum theory of measurement has been a matter of debate for over eighty years. Most of the discussion has focused on theoretical issues with the consequence that other aspects (such as the operational prescriptions that are an integral part of experimental physics) have been largely ignored. This has undoubtedly exacerbated attempts to find a solution to the "measurement problem". How the measurement problem is defined depends to some extent on how the theoretical concepts introduced by the theory are interpreted. In this paper, we fully embrace the minimalist statistical (ensemble) interpretation of quantum mechanics espoused by Einstein, Ballentine, and others. According to this interpretation, the quantum state description applies only to a statistical ensemble of similarly prepared systems rather than representing an individual system. Thus, the statistical interpretation obviates the need to entertain reduction of the state vector, one of the primary dilemmas of the measurement problem. The other major aspect of the measurement problem, the necessity of describing measurements in terms of classical concepts that lay outside of quantum theory, remains. A consistent formalism for interacting quantum and classical systems, like the one based on ensembles on configuration space that we refer to in this paper, might seem to eliminate this facet of the measurement problem; however, we argue that the ultimate interface with experiments is described by operational prescriptions and not in terms of the concepts of classical theory. There is no doubt that attempts to address the measurement problem have yielded important advances in fundamental physics; however, it is also very clear that the measurement problem is still far from being resolved. The pedestrian approach presented here suggests that this state of affairs is in part the result of searching for a theoretical/mathematical solution to what is fundamentally an experimental/observational question. It suggests also that the measurement problem is, in some sense, ill-posed and might never be resolved. This point of view is tenable so long as one is willing to view physical theories as providing models of nature rather than complete descriptions of reality. Among other things, these considerations lead us to suggest that the Copenhagen interpretation's insistence on the classicality of the measurement apparatus should be replaced by the requirement that a measurement, which is specified operationally, should simply be of sufficient precision.

  20. Student ability to distinguish between superposition states and mixed states in quantum mechanics

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the experimental implications of a superposition state. In particular, they fail to recognize how a superposition state and a mixed state (sometimes called a "lack of knowledge" state) can produce different experimental results. We present data that suggest that superposition in quantum mechanics is a difficult concept for students enrolled in sophomore-, junior-, and graduate-level quantum mechanics courses. We illustrate how an interactive lecture tutorial can improve student understanding of quantum mechanical superposition. A longitudinal study suggests that the impact persists after an additional quarter of quantum mechanics instruction that does not specifically address these ideas.

  1. Comment on ``Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation'' [J. Chem. Phys. 137, 214504 (2012)

    NASA Astrophysics Data System (ADS)

    Schwabe, Tobias

    2013-06-01

    In this comment on a recent paper by Ma and Ma [J. Chem. Phys. 137, 214504 (2012)], 10.1063/1.4769124, one of their main findings—the importance of an empirical dispersion description for the study of electronic excited states in condensed phase—is discussed. It is shown that such dispersion corrections are entirely independent of the electron coordinates and cannot improve the description of electron excitations. An alternative interpretation of the results is also given.

  2. Fully quantum mechanical description of proteins in solution. Combining linear scaling quantum mechanical methodologies with the Poisson-Boltzmann equation

    SciTech Connect

    Gogonea, V.; Merz, K.M. Jr.

    1999-07-01

    In this paper the authors report a method for solving the Schroedinger equation for large molecules in solution which involved merging a linear scaling divide and conquer (D and C) semiempirical algorithm with the Poisson-Boltzmann (PB) equation. They then assess the performance of their self-consistent reaction field (SCRF) approach by comparing the D and C-PB calculations for a set of 29 neutral and 36 charged molecules with those obtained by ab initio GVB and DFT (B3LYP) methods, Cramer and Truhlar`s semiempirical generalized-Born SM5 model, and with the experimental solvation free energies. Furthermore, the authors show that their SCRF method can be used to perform fully quantum mechanical calculations of proteins in solution in a reasonable amount of time on a modern workstation. They believe that all electrostatic interactions in biological systems require a quantum mechanical description in order to obtain an accurate representation. Thus, their new SCRF method should have an impact on the computational study of physical and chemical phenomena occurring in proteins and nuclei acids, which are, in general, strongly influenced by electrostatic interactions. Moreover, this may lead to novel insights into classic problems like protein folding or drug design.

  3. Entanglement versus Gaussian quantum discord in a double-cavity opto-mechanical system

    NASA Astrophysics Data System (ADS)

    El Qars, J.; Daoud, M.; Laamara, Ahl

    2015-09-01

    In this paper, we investigate the robustness of the quantum correlations against the environment effects in various opto-mechanical bipartite systems. For two spatially separated opto-mechanical cavities, we give analytical formula for the global covariance matrix involving two mechanical modes and two optical modes. The logarithmic negativity as an indicator of the degree of entanglement and the Gaussian quantum discord which is a witness of quantumness of correlations are used as quantifiers to evaluate the different pairwise quantum correlations in the whole system. The evolution of the quantum correlations existing in this opto-mechanical system are analyzed in terms of the thermal bath temperature, squeezing parameter and the opto-mechanical cooperativity. We find that with desirable choice of these parameters, it is possible either to enhance or annihilate the quantum correlations in the system. Various scenarios are discussed in detail.

  4. Wall-crossing invariants: from quantum mechanics to knots

    NASA Astrophysics Data System (ADS)

    Galakhov, D.; Mironov, A.; Morozov, A.

    2015-03-01

    We offer a pedestrian-level review of the wall-crossing invariants. The story begins from the scattering theory in quantum mechanics where the spectrum reshuffling can be related to permutations of S-matrices. In nontrivial situations, starting from spin chains and matrix models, the S-matrices are operatorvalued and their algebra is described in terms of R- and mixing (Racah) U-matrices. Then the Kontsevich-Soibelman (KS) invariants are nothing but the standard knot invariants made out of these data within the Reshetikhin-Turaev-Witten approach. The R and Racah matrices acquire a relatively universal form in the semiclassical limit, where the basic reshufflings with the change of moduli are those of the Stokes line. Natural from this standpoint are matrices provided by the modular transformations of conformal blocks (with the usual identification R = T and U = S), and in the simplest case of the first degenerate field (2, 1), when the conformal blocks satisfy a second-order Shrödinger-like equation, the invariants coincide with the Jones ( N = 2) invariants of the associated knots. Another possibility to construct knot invariants is to realize the cluster coordinates associated with reshufflings of the Stokes lines immediately in terms of check-operators acting on solutions of the Knizhnik-Zamolodchikov equations. Then the R-matrices are realized as products of successive mutations in the cluster algebra and are manifestly described in terms of quantum dilogarithms, ultimately leading to the Hikami construction of knot invariants.

  5. Relativistic quantum mechanics of spin-0 and spin-1 bosons

    NASA Astrophysics Data System (ADS)

    Ghose, Partha

    1996-11-01

    It is shown that below the threshold of pair creation, a consistent quantum mechanical interpretation of relativistic spin-0 and spin-1 particles (both massive and mussless) is possible based an the Hamiltonian-Schrödinger form of the firstorder Kemmer equation together with a first-class constraint. The crucial element is the identification of a conserved four-vector current associated with the equation of motion, whose time component is proportional to the energy density which is constrained to be positive definite for all solutions. Consequently, the antiparticles must be interpreted as positive-energy states traveling backward in time. This also makes it possible to define hermitian position operators with localized eigensolutions (δ-functions) as well as Bohmian trajectories for bosons. The exact theory is obtained by “second quantization” and is mathematically completely equivalent to conventional quantum field theory. The classical field emerges in the high mean number limit of coherent states of the exact theory. The formalism provides a new basis for computing tunneling times for photons and chaotic phenomena in optics.

  6. Wall-crossing invariants: from quantum mechanics to knots

    SciTech Connect

    Galakhov, D. E-mail: galakhov@physics.rutgers.edu; Mironov, A. Morozov, A.

    2015-03-15

    We offer a pedestrian-level review of the wall-crossing invariants. The story begins from the scattering theory in quantum mechanics where the spectrum reshuffling can be related to permutations of S-matrices. In nontrivial situations, starting from spin chains and matrix models, the S-matrices are operatorvalued and their algebra is described in terms of R- and mixing (Racah) U-matrices. Then the Kontsevich-Soibelman (KS) invariants are nothing but the standard knot invariants made out of these data within the Reshetikhin-Turaev-Witten approach. The R and Racah matrices acquire a relatively universal form in the semiclassical limit, where the basic reshufflings with the change of moduli are those of the Stokes line. Natural from this standpoint are matrices provided by the modular transformations of conformal blocks (with the usual identification R = T and U = S), and in the simplest case of the first degenerate field (2, 1), when the conformal blocks satisfy a second-order Shrödinger-like equation, the invariants coincide with the Jones (N = 2) invariants of the associated knots. Another possibility to construct knot invariants is to realize the cluster coordinates associated with reshufflings of the Stokes lines immediately in terms of check-operators acting on solutions of the Knizhnik-Zamolodchikov equations. Then the R-matrices are realized as products of successive mutations in the cluster algebra and are manifestly described in terms of quantum dilogarithms, ultimately leading to the Hikami construction of knot invariants.

  7. Quantum mechanics and free will: counter-arguments

    NASA Astrophysics Data System (ADS)

    López-Corredoira, Martín

    Since quantum mechanics (QM) was formulated, many voices have claimed this to be the basis of free will in the human beings. Basically, they argue that free will is possible because there is an ontological indeterminism in the natural laws, and that the mind is responsible for the wave function collapse of matter, which leads to a choice among the different possibilities for the body. However, I defend the opposite thesis, that free will cannot be defended in terms of QM. First, because indeterminism does not imply free will, it is merely a necessary condition but not enough to defend it. Second, because all considerations about an autonomous mind sending orders to the body is against our scientific knowledge about human beings; in particular, neither neurological nor evolutionary theory can admit dualism. The quantum theory of measurement can be interpreted without the intervention of human minds, but other fields of science cannot contemplate the mentalist scenario, so it is concluded that QM has nothing to say about the mind or free will, and its scientific explanation is more related to biology than to physics. A fatalistic or materialist view, which denies the possibility of a free will, makes much more sense in scientific terms.

  8. Testing Quantum Mechanics with Observations of Causally Disconnected Cosmological Events

    NASA Astrophysics Data System (ADS)

    Friedman, Andrew S.; Kaiser, D. I.; Gallicchio, J.; Guth, A. H.

    2014-01-01

    We discuss a thought experiment which would leverage cosmology to test quantum mechanics using astronomical observations. Specifically, we aim to close the "settings-independence" loophole in experimental tests of Bell's inequality by choosing the detector settings (e.g. polarizer orientations) using real-time observations of causally disconnected cosmic sources. This would help close one of the most important remaining Bell test loopholes whereby a local hidden variable theory could mimic the quantum predictions if the experimental settings choices shared even a small correlation due to unknown local causal influences prior to the experiment. The talk will focus on the theoretical cosmology constraints needed to choose optimal sources for such an experiment, describing general conditions for pairs of cosmic events with arbitrary redshifts and angular separations to have shared causal pasts in Friedman-Lemaitre-Robertson-Walker universes with arbitrary curvature, including flat, dark energy dominated, accelerating universes like our own. While causally disjoint patches of the cosmic microwave background radiation at redshift z ~ 1090 could be used to set the detectors, z > 3.65 quasars observed at optical wavelengths are arguably the optimal candidate source pairs using present technology that meet the condition of having no shared causal past since the end of any period of inflation, 13.82 Gyr ago. Results are illustrated for our universe with causal structure animations to help visualize the intersections of past light cones for arbitrary event pairs.

  9. Quantum Mechanics and the Principle of Least Radix Economy

    NASA Astrophysics Data System (ADS)

    Garcia-Morales, Vladimir

    2015-03-01

    A new variational method, the principle of least radix economy, is formulated. The mathematical and physical relevance of the radix economy, also called digit capacity, is established, showing how physical laws can be derived from this concept in a unified way. The principle reinterprets and generalizes the principle of least action yielding two classes of physical solutions: least action paths and quantum wavefunctions. A new physical foundation of the Hilbert space of quantum mechanics is then accomplished and it is used to derive the Schrödinger and Dirac equations and the breaking of the commutativity of spacetime geometry. The formulation provides an explanation of how determinism and random statistical behavior coexist in spacetime and a framework is developed that allows dynamical processes to be formulated in terms of chains of digits. These methods lead to a new (pre-geometrical) foundation for Lorentz transformations and special relativity. The Parker-Rhodes combinatorial hierarchy is encompassed within our approach and this leads to an estimate of the interaction strength of the electromagnetic and gravitational forces that agrees with the experimental values to an error of less than one thousandth. Finally, it is shown how the principle of least-radix economy naturally gives rise to Boltzmann's principle of classical statistical thermodynamics. A new expression for a general (path-dependent) nonequilibrium entropy is proposed satisfying the Second Law of Thermodynamics.

  10. Quantum mechanical embedding theory based on a unique embedding potential

    SciTech Connect

    Chen Huang; Pavone, Michele; Carter, Emily A.

    2011-04-21

    We remove the nonuniqueness of the embedding potential that exists in most previous quantum mechanical embedding schemes by letting the environment and embedded region share a common embedding (interaction) potential. To efficiently solve for the embedding potential, an optimized effective potential method is derived. This embedding potential, which eschews use of approximate kinetic energy density functionals, is then used to describe the environment while a correlated wavefunction (CW) treatment of the embedded region is employed. We first demonstrate the accuracy of this new embedded CW (ECW) method by calculating the van der Waals binding energy curve between a hydrogen molecule and a hydrogen chain. We then examine the prototypical adsorption of CO on a metal surface, here the Cu(111) surface. In addition to obtaining proper site ordering (top site most stable) and binding energies within this theory, the ECW exhibits dramatic changes in the p-character of the CO 4{sigma} and 5{sigma} orbitals upon adsorption that agree very well with x-ray emission spectra, providing further validation of the theory. Finally, we generalize our embedding theory to spin-polarized quantum systems and discuss the connection between our theory and partition density functional theory.

  11. A hands-on introduction to quantum mechanics

    NASA Astrophysics Data System (ADS)

    Jackson, David

    2015-03-01

    At Dickinson College, we have implemented a series of experiments that are designed to expose students to the strange and fascinating world of quantum mechanics. These experiments are employed in our sophomore-level course titled Introduction to Relativistic and Quantum Physics, our version of the traditional Modern Physics course. The experiments make use of a correlated light source produced via the process of Spontaneous Parametric Down Conversion (SPDC). Using such a light source, students can experimentally verify that when a single photon is incident on a beam splitter, the photon is either transmitted or reflected--it never goes both ways. If instead the photons are directed into a Mach-Zehnder interferometer, students then observe an interference pattern, suggesting that each photon must somehow take both paths in the interferometer (in apparent contradiction of the first experiment). Finally, the interference pattern is observed to disappear if the photons are ``tagged'' to distinguish which path they take, only to mysteriously reappear if that path information is ``erased'' after emerging from the interferometer. In this talk, I will provide an overview of these experiments and the accompanying theory that students learn in this course. This work was supported, in part, by NSF Grant 0737230.

  12. Einstein's Boxes: Incompleteness of Quantum Mechanics Without a Separation Principle

    NASA Astrophysics Data System (ADS)

    Held, Carsten

    2015-09-01

    Einstein made several attempts to argue for the incompleteness of quantum mechanics (QM), not all of them using a separation principle. One unpublished example, the box parable, has received increased attention in the recent literature. Though the example is tailor-made for applying a separation principle and Einstein indeed applies one, he begins his discussion without it. An analysis of this first part of the parable naturally leads to an argument for incompleteness not involving a separation principle. I discuss the argument and its systematic import. Though it should be kept in mind that the argument is not the one Einstein intends, I show how it suggests itself and leads to a conflict between QM's completeness and a physical principle more fundamental than the separation principle, i.e. a principle saying that QM should deliver probabilities for physical systems possessing properties at definite times.

  13. Supersymmetric quantum mechanics and Painlevé equations

    SciTech Connect

    Bermudez, David; Fernández C, David J.

    2014-01-08

    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.

  14. Thermal and Quantum Mechanical Noise of a Superfluid Gyroscope

    NASA Technical Reports Server (NTRS)

    Chui, Talso; Penanen, Konstantin

    2004-01-01

    A potential application of a superfluid gyroscope is for real-time measurements of the small variations in the rotational speed of the Earth, the Moon, and Mars. Such rotational jitter, if not measured and corrected for, will be a limiting factor on the resolution potential of a GPS system. This limitation will prevent many automation concepts in navigation, construction, and biomedical examination from being realized. We present the calculation of thermal and quantum-mechanical phase noise across the Josephson junction of a superfluid gyroscope. This allows us to derive the fundamental limits on the performance of a superfluid gyroscope. We show that the fundamental limit on real-time GPS due to rotational jitter can be reduced to well below 1 millimeter/day. Other limitations and their potential mitigation will also be discussed.

  15. Ad Hoc Physical Hilbert Spaces in Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Fernández, Francisco M.; Garcia, Javier; Semorádová, Iveta; Znojil, Miloslav

    2015-12-01

    The overall principles of what is now widely known as PT-symmetric quantum mechanics are listed, explained and illustrated via a few examples. In particular, models based on an elementary local interaction V(x) are discussed as motivated by the naturally emergent possibility of an efficient regularization of an otherwise unacceptable presence of a strongly singular repulsive core in the origin. The emphasis is put on the constructive aspects of the models. Besides the overall outline of the formalism we show how the low-lying energies of bound states may be found in closed form in certain dynamical regimes. Finally, once these energies are found real we explain that in spite of a manifest non-Hermiticity of the Hamiltonian the time-evolution of the system becomes unitary in a properly amended physical Hilbert space.

  16. Vibrational spectra and quantum mechanical calculations of antiretroviral drugs: Nevirapine

    NASA Astrophysics Data System (ADS)

    Ayala, A. P.; Siesler, H. W.; Wardell, S. M. S. V.; Boechat, N.; Dabbene, V.; Cuffini, S. L.

    2007-02-01

    Nevirapine (11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'e][1,4]diazepin-6-one) is an antiretroviral drug belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. As most of this kind of antiretroviral drugs, nevirapine displays a butterfly-like conformation which is preserved in complexes with the HIV-1 reverse transcriptase. In this work, we present a detailed vibrational spectroscopy investigation of nevirapine by using mid-infrared, near-infrared, and Raman spectroscopies. These data are supported by quantum mechanical calculations, which allow us to characterize completely the vibrational spectra of this compound. Based on these results, we discuss the correlation between the vibrational modes and the crystalline structure of the most stable form of nevirapine.

  17. Transforming Upper-Division Quantum Mechanics: Learning Goals and Assessment

    NASA Astrophysics Data System (ADS)

    Goldhaber, Steve; Pollock, Steven; Dubson, Mike; Beale, Paul; Perkins, Katherine

    2009-11-01

    In order to help students overcome documented difficulties learning quantum mechanics (QM) concepts, we have transformed our upper-division QM I course using principles of learning theory and active engagement. Key components of this process include establishing learning goals and developing a valid, reliable conceptual assessment tool to measure the extent to which students achieve these learning goals. The course learning goals were developed with broad faculty input, and serve as the basis for the design of the course assessment tool. The development of the assessment tool has included significant faculty input and feedback, twenty-one student interviews, a review of PER literature, and administration of the survey to two semesters of QM I students as well as to a cohort of graduate students. Here, we discuss this ongoing development process and present initial findings from our QM class for the past two semesters.

  18. Can We Describe Biological Systems with Quantum Mechanics?

    NASA Astrophysics Data System (ADS)

    Granados-Ramírez, C. G.; Benítez-Cardoza, C. G.; Carbajal-Tinoco, M. D.

    2016-03-01

    Quantum Mechanics is the favourite theory to predict the structure of any group of atoms, including biological molecules. Due to numerous difficulties, however, it is necessary to introduce a series of approximations to overcome such impediments. We present a coarse-grained model of circular dichroism (CD) that is based on the theory of optical activity, developed by DeVoe, in order to predict CD spectra. In first stage, we determine the polarisability of individual monomers (residues, in the case of peptides) from experiments of molar absorptivity. The complex polarisabilities are used together with peptide structures obtained by density functional theory and other methods to determine their corresponding CD spectra, which are in reasonable agreement with their experimental counterparts.

  19. Teaching Quantum Mechanics through Project-based Learning

    NASA Astrophysics Data System (ADS)

    Duda, Gintaras; Ward, Kristina

    2014-03-01

    Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantum mechanics, a junior/senior level course at Creighton University, which was taught using PBL pedagogy with no in-class lectures. Course time was primarily spent on lecture tutorials and projects, which included alpha decay of Uranium, neutrino oscillations, and FTIR spectroscopy of HCl. This talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring exercises, 2. the effect of the PBL curriculum on student attitudes, motivation, and students' epistemologies, and 3. the use of explicit written reflections within a physics course to probe student understanding.

  20. Conservation laws in the quantum mechanics of closed systems

    SciTech Connect

    Hartle, J.B.; Laflamme, R.; Marolf, D.

    1995-06-15

    We investigate conservation laws in the quantum mechanics of closed systems and begin by reviewing an argument that exact decoherence implies the exact conservation of quantities that commute with the Hamiltonian. However, we also show that decoherence limits the alternatives that can be included in sets of histories that assess the conservation of these quantities. In the case of charge and energy, these limitations would be severe were these quantities not coupled to a gauge field. However, for the realistic cases of electric charge coupled to the electromagnetic field and mass coupled to spacetime curvature, we show that when alternative values of charge and mass decohere they always decohere exactly and are exactly conserved. Further, while decohering histories that describe possible changes in time of the total charge and mass are also subject to the limitations mentioned above, we show that these do not, in fact, restrict {ital physical} alternatives and are therefore not really limitations at all.